Entering Gaussian System, Link 0=g16 Initial command: /trinity/shared/software/gaussian/g16_C02/g16/l1.exe "/scratch/granem94/g16_23837710/Gau-883737.inp" -scrdir="/scratch/granem94/g16_23837710/" Entering Link 1 = /trinity/shared/software/gaussian/g16_C02/g16/l1.exe PID= 883744. Copyright (c) 1988-2021, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.02 7-Dec-2021 18-Aug-2025 ****************************************** %nproc=12 Will use up to 12 processors via shared memory. %mem=12000MB ---------------------------------------------------------------------- #n B3LYP gen empiricaldispersion=GD3 integral=superfine freq=anharmoni c symm=loose ---------------------------------------------------------------------- 1/10=4,30=1,38=21,80=1/1,6,3; 2/12=2,17=4,18=3,40=1/2; 3/5=7,11=2,25=1,30=1,71=2,74=-5,75=-7,124=31,140=1/1,2,3; 4/69=2/1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,60=-2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1,71=2/1,2,3,16; 1/38=20,80=1/6(3); 7/8=1,25=202,44=-1,71=1,92=10/16,17; 1/10=4,30=1,38=20,80=1/3; 99//99; 3/5=7,6=1,11=2,25=1,30=1,71=2,74=-5,75=-7,82=7,124=31,140=1/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,60=-2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,25=1,71=1/1,2,3,16; 1/38=20,80=1/6(-8); 7/8=1,25=202,44=-1,71=1,92=10/16,17; 1/10=4,30=1,38=20,80=1/3; 99//99; ---------------------------------------------------------------------- Hydrogen Sulfide-Trimethylamine Complex, Staggered Conformer: B3LYP-D3 Def2-QZVPPD ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N C 1 B1 H 2 B2 1 A2 H 2 B3 1 A3 3 D3 0 H 2 B4 1 A4 3 D4 0 C 1 B5 2 A5 3 D5 0 H 6 B6 1 A6 2 D6 0 H 6 B7 1 A7 2 D7 0 H 6 B8 1 A8 2 D8 0 C 1 B9 2 A9 3 D9 0 H 10 B10 1 A10 2 D10 0 H 10 B11 1 A11 2 D11 0 H 10 B12 1 A12 2 D12 0 H 1 B13 2 A13 4 D13 0 S 14 B14 1 A14 2 D14 0 H 15 B15 14 A15 2 D15 0 Variables: B1 1.45525 B2 1.08946 A2 109.74039 B3 1.10096 A3 112.49668 D3 -120.61897 B4 1.08946 A4 109.74039 D4 118.76206 B5 1.45505 A5 112.01703 D5 57.09635 B6 1.10114 A6 112.48077 D6 63.2416 B7 1.08922 A7 109.73886 D7 -57.46275 B8 1.0894 A8 109.77992 D8 -176.17154 B9 1.45505 A9 112.01703 D9 -175.85841 B10 1.08922 A10 109.73886 D10 57.46275 B11 1.10114 A11 112.48077 D11 -63.2416 B12 1.0894 A12 109.77992 D12 176.17154 B13 1.9834 A13 103.36365 D13 180. B14 1.37017 A14 175.43808 D14 0. B15 1.34084 A15 93.13632 D15 180. Numerical evaluation of third derivatives. Nuclear step= 0.010000 Angstroms, electric field step= 0.000333 atomic units, NStep=1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.4553 calculate D2E/DX2 analytically ! ! B2 1.0895 calculate D2E/DX2 analytically ! ! A2 109.7404 calculate D2E/DX2 analytically ! ! B3 1.101 calculate D2E/DX2 analytically ! ! A3 112.4967 calculate D2E/DX2 analytically ! ! D3 -120.619 calculate D2E/DX2 analytically ! ! B4 1.0895 calculate D2E/DX2 analytically ! ! A4 109.7404 calculate D2E/DX2 analytically ! ! D4 118.7621 calculate D2E/DX2 analytically ! ! B5 1.4551 calculate D2E/DX2 analytically ! ! A5 112.017 calculate D2E/DX2 analytically ! ! D5 57.0964 calculate D2E/DX2 analytically ! ! B6 1.1011 calculate D2E/DX2 analytically ! ! A6 112.4808 calculate D2E/DX2 analytically ! ! D6 63.2416 calculate D2E/DX2 analytically ! ! B7 1.0892 calculate D2E/DX2 analytically ! ! A7 109.7389 calculate D2E/DX2 analytically ! ! D7 -57.4628 calculate D2E/DX2 analytically ! ! B8 1.0894 calculate D2E/DX2 analytically ! ! A8 109.7799 calculate D2E/DX2 analytically ! ! D8 -176.1715 calculate D2E/DX2 analytically ! ! B9 1.4551 calculate D2E/DX2 analytically ! ! A9 112.017 calculate D2E/DX2 analytically ! ! D9 -175.8584 calculate D2E/DX2 analytically ! ! B10 1.0892 calculate D2E/DX2 analytically ! ! A10 109.7389 calculate D2E/DX2 analytically ! ! D10 57.4628 calculate D2E/DX2 analytically ! ! B11 1.1011 calculate D2E/DX2 analytically ! ! A11 112.4808 calculate D2E/DX2 analytically ! ! D11 -63.2416 calculate D2E/DX2 analytically ! ! B12 1.0894 calculate D2E/DX2 analytically ! ! A12 109.7799 calculate D2E/DX2 analytically ! ! D12 176.1715 calculate D2E/DX2 analytically ! ! B13 1.9834 calculate D2E/DX2 analytically ! ! A13 103.3637 calculate D2E/DX2 analytically ! ! D13 180.0 calculate D2E/DX2 analytically ! ! B14 1.3702 calculate D2E/DX2 analytically ! ! A14 175.4381 calculate D2E/DX2 analytically ! ! D14 0.0 calculate D2E/DX2 analytically ! ! B15 1.3408 calculate D2E/DX2 analytically ! ! A15 93.1363 calculate D2E/DX2 analytically ! ! D15 180.0 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.455251 3 1 0 1.025435 0.000000 1.823226 4 1 0 -0.518076 -0.875356 1.876511 5 1 0 -0.493412 0.898922 1.823226 6 6 0 0.732780 -1.132548 -0.545472 7 1 0 0.275346 -2.097979 -0.278632 8 1 0 1.755989 -1.122920 -0.172181 9 1 0 0.767613 -1.060382 -1.631922 10 6 0 -1.345415 0.097422 -0.545472 11 1 0 -1.829315 0.999025 -0.172181 12 1 0 -1.971631 -0.768116 -0.278632 13 1 0 -1.298913 0.162681 -1.631922 14 1 0 0.982846 1.660647 -0.458425 15 16 0 1.672490 2.825890 -0.668082 16 1 0 1.605072 2.711978 -2.002376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.455251 0.000000 3 H 2.091810 1.089460 0.000000 4 H 2.134466 1.100959 1.775250 0.000000 5 H 2.091810 1.089460 1.764924 1.775250 0.000000 6 C 1.455050 2.412991 2.641788 2.738027 3.352782 7 H 2.134237 2.735632 3.062997 2.601723 3.740349 8 H 2.091433 2.644425 2.403395 3.070797 3.623437 9 H 2.092083 3.353249 3.623387 3.741167 4.167386 10 C 1.455050 2.412991 3.352782 2.738027 2.641788 11 H 2.091433 2.644425 3.623437 3.070797 2.403395 12 H 2.134237 2.735632 3.740349 2.601723 3.062997 13 H 2.092083 3.353249 4.167386 3.741167 3.623387 14 H 1.983403 2.717700 2.822321 3.759788 2.822321 15 S 3.351001 3.910424 3.822427 4.997275 3.822427 16 H 3.733710 4.678276 4.725043 5.694075 4.725043 6 7 8 9 10 6 C 0.000000 7 H 1.101139 0.000000 8 H 1.089217 1.776056 0.000000 9 H 1.089401 1.774916 1.763985 0.000000 10 C 2.414896 2.741870 3.353697 2.643061 0.000000 11 H 3.353697 3.745980 4.166180 3.621607 1.089217 12 H 2.741870 2.611023 3.745980 3.069246 1.101139 13 H 2.643061 3.069246 3.621607 2.401336 1.089401 14 H 2.805717 3.828857 2.903090 2.971098 2.805717 15 S 4.070297 5.133046 3.980702 4.104985 4.070297 16 H 4.202837 5.279692 4.251921 3.881917 4.202837 11 12 13 14 15 11 H 0.000000 12 H 1.776056 0.000000 13 H 1.763985 1.774916 0.000000 14 H 2.903090 3.828857 2.971098 0.000000 15 S 3.980702 5.133046 4.104985 1.370166 0.000000 16 H 4.251921 5.279692 3.881917 1.968818 1.340843 16 16 H 0.000000 Stoichiometry C3H11NS Framework group CS[SG(CH3NS),X(C2H8)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.898759 -0.077254 0.000000 2 6 0 -1.317689 1.316393 0.000000 3 1 0 -0.923448 1.819142 0.882462 4 1 0 -2.413078 1.427001 0.000000 5 1 0 -0.923448 1.819142 -0.882462 6 6 0 -1.317689 -0.772768 1.207448 7 1 0 -2.413280 -0.823466 1.305511 8 1 0 -0.918130 -0.262869 2.083090 9 1 0 -0.928463 -1.790241 1.200668 10 6 0 -1.317689 -0.772768 -1.207448 11 1 0 -0.918130 -0.262869 -2.083090 12 1 0 -2.413280 -0.823466 -1.305511 13 1 0 -0.928463 -1.790241 -1.200668 14 1 0 1.081220 0.039237 0.000000 15 16 0 2.438287 0.228246 0.000000 16 1 0 2.695632 -1.087670 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8284516 1.4535924 1.4478799 General basis read from cards: (5D, 7F) There are 480 symmetry adapted cartesian basis functions of A' symmetry. There are 350 symmetry adapted cartesian basis functions of A" symmetry. There are 395 symmetry adapted basis functions of A' symmetry. There are 299 symmetry adapted basis functions of A" symmetry. 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6527776302 Hartrees. NAtoms= 16 NActive= 16 NUniq= 11 SFac= 2.12D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 235.6416892914 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.42D-06 NBF= 395 299 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 391 296 ExpMin= 2.57D-02 ExpMax= 1.27D+06 ExpMxC= 1.45D+03 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016612888 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68619679D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 4.77D-14 2.78D-09 XBig12= 6.99D+01 2.61D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 4.77D-14 2.78D-09 XBig12= 6.51D+00 6.85D-01. 36 vectors produced by pass 2 Test12= 4.77D-14 2.78D-09 XBig12= 2.06D-01 9.13D-02. 36 vectors produced by pass 3 Test12= 4.77D-14 2.78D-09 XBig12= 1.16D-03 5.90D-03. 36 vectors produced by pass 4 Test12= 4.77D-14 2.78D-09 XBig12= 5.33D-06 2.98D-04. 30 vectors produced by pass 5 Test12= 4.77D-14 2.78D-09 XBig12= 1.32D-08 1.64D-05. 10 vectors produced by pass 6 Test12= 4.77D-14 2.78D-09 XBig12= 1.82D-11 4.70D-07. 3 vectors produced by pass 7 Test12= 4.77D-14 2.78D-09 XBig12= 2.41D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 223 with 36 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20063 -10.20062 -10.20061 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93967 Alpha occ. eigenvalues -- -0.72146 -0.72137 -0.71536 -0.60715 -0.48920 Alpha occ. eigenvalues -- -0.48373 -0.48348 -0.41745 -0.40990 -0.40927 Alpha occ. eigenvalues -- -0.38492 -0.37932 -0.37922 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05433 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08302 0.08847 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10615 0.10811 0.11462 0.12243 0.12463 Alpha virt. eigenvalues -- 0.13903 0.14109 0.16267 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17496 0.18314 0.19543 0.19616 0.19752 Alpha virt. eigenvalues -- 0.19827 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23231 0.24274 0.24860 0.25258 0.25610 Alpha virt. eigenvalues -- 0.26194 0.26525 0.26611 0.26631 0.27257 Alpha virt. eigenvalues -- 0.28086 0.28644 0.28727 0.28758 0.29515 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31212 0.32433 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34359 0.34397 0.35680 Alpha virt. eigenvalues -- 0.35798 0.36492 0.36866 0.37174 0.37340 Alpha virt. eigenvalues -- 0.38220 0.38888 0.38894 0.40233 0.41344 Alpha virt. eigenvalues -- 0.42184 0.42989 0.43034 0.44203 0.44654 Alpha virt. eigenvalues -- 0.44801 0.46075 0.46102 0.47095 0.47616 Alpha virt. eigenvalues -- 0.48050 0.48693 0.49198 0.49887 0.49887 Alpha virt. eigenvalues -- 0.50963 0.52643 0.53930 0.54638 0.55566 Alpha virt. eigenvalues -- 0.55780 0.56292 0.56870 0.57601 0.58191 Alpha virt. eigenvalues -- 0.59768 0.59861 0.60202 0.61200 0.63765 Alpha virt. eigenvalues -- 0.64418 0.64640 0.65120 0.67448 0.67575 Alpha virt. eigenvalues -- 0.67955 0.73411 0.73664 0.74550 0.75035 Alpha virt. eigenvalues -- 0.76833 0.78268 0.78685 0.79447 0.81233 Alpha virt. eigenvalues -- 0.81899 0.82920 0.83214 0.84267 0.87192 Alpha virt. eigenvalues -- 0.87711 0.88219 0.88338 0.88903 0.91486 Alpha virt. eigenvalues -- 0.92777 0.93335 0.93375 0.96488 0.97384 Alpha virt. eigenvalues -- 0.99229 0.99306 1.00748 1.01091 1.02730 Alpha virt. eigenvalues -- 1.03026 1.03983 1.04657 1.04827 1.05937 Alpha virt. eigenvalues -- 1.06617 1.08890 1.09457 1.09847 1.10503 Alpha virt. eigenvalues -- 1.11212 1.12302 1.12919 1.12993 1.14225 Alpha virt. eigenvalues -- 1.15964 1.16125 1.17707 1.18744 1.19121 Alpha virt. eigenvalues -- 1.21192 1.23617 1.23749 1.24721 1.24804 Alpha virt. eigenvalues -- 1.25457 1.26046 1.26631 1.29941 1.31674 Alpha virt. eigenvalues -- 1.32266 1.32273 1.32915 1.36155 1.37584 Alpha virt. eigenvalues -- 1.37912 1.38336 1.40563 1.42125 1.44178 Alpha virt. eigenvalues -- 1.44299 1.45694 1.45839 1.47259 1.47944 Alpha virt. eigenvalues -- 1.49403 1.49845 1.50243 1.56902 1.57531 Alpha virt. eigenvalues -- 1.58775 1.59964 1.60982 1.61368 1.65523 Alpha virt. eigenvalues -- 1.66233 1.67802 1.73398 1.75783 1.80065 Alpha virt. eigenvalues -- 1.80397 1.83670 1.84180 1.84482 1.88751 Alpha virt. eigenvalues -- 1.89347 1.89828 1.94995 1.98656 1.99050 Alpha virt. eigenvalues -- 2.00178 2.03430 2.04061 2.04275 2.05703 Alpha virt. eigenvalues -- 2.06758 2.07789 2.09476 2.09926 2.13872 Alpha virt. eigenvalues -- 2.14770 2.14965 2.16219 2.16576 2.17017 Alpha virt. eigenvalues -- 2.17847 2.20406 2.20825 2.22355 2.23584 Alpha virt. eigenvalues -- 2.24207 2.26046 2.26117 2.27475 2.29414 Alpha virt. eigenvalues -- 2.30027 2.31727 2.33495 2.34071 2.34449 Alpha virt. eigenvalues -- 2.37161 2.37912 2.38572 2.40561 2.42909 Alpha virt. eigenvalues -- 2.44028 2.47479 2.48432 2.51318 2.52817 Alpha virt. eigenvalues -- 2.52830 2.54420 2.54614 2.55217 2.56132 Alpha virt. eigenvalues -- 2.56751 2.57447 2.58675 2.60984 2.62243 Alpha virt. eigenvalues -- 2.66728 2.68355 2.68401 2.69339 2.70228 Alpha virt. eigenvalues -- 2.70559 2.71168 2.71274 2.73777 2.76915 Alpha virt. eigenvalues -- 2.77731 2.79549 2.81096 2.82288 2.83596 Alpha virt. eigenvalues -- 2.84479 2.87747 2.87786 2.87972 2.90076 Alpha virt. eigenvalues -- 2.90102 2.91939 2.92608 2.93073 2.94307 Alpha virt. eigenvalues -- 2.95728 2.96197 2.96563 2.99052 2.99444 Alpha virt. eigenvalues -- 3.01105 3.01561 3.02030 3.02798 3.04352 Alpha virt. eigenvalues -- 3.05443 3.06706 3.06950 3.07509 3.09829 Alpha virt. eigenvalues -- 3.12697 3.15596 3.16757 3.17833 3.18434 Alpha virt. eigenvalues -- 3.19493 3.20538 3.24700 3.25126 3.26732 Alpha virt. eigenvalues -- 3.27779 3.30965 3.31580 3.32633 3.33107 Alpha virt. eigenvalues -- 3.33118 3.35242 3.36235 3.38706 3.40100 Alpha virt. eigenvalues -- 3.40408 3.41796 3.44918 3.45149 3.46251 Alpha virt. eigenvalues -- 3.47141 3.49724 3.50215 3.55141 3.55153 Alpha virt. eigenvalues -- 3.55462 3.55699 3.58278 3.58979 3.62452 Alpha virt. eigenvalues -- 3.62714 3.66598 3.67319 3.67482 3.69626 Alpha virt. eigenvalues -- 3.74976 3.75160 3.76430 3.76765 3.81319 Alpha virt. eigenvalues -- 3.81740 3.82198 3.90698 3.90990 3.91055 Alpha virt. eigenvalues -- 3.95246 3.95850 3.96563 3.97036 3.98009 Alpha virt. eigenvalues -- 3.99939 4.01604 4.03034 4.03800 4.07601 Alpha virt. eigenvalues -- 4.09036 4.09046 4.14047 4.14169 4.21060 Alpha virt. eigenvalues -- 4.21388 4.24924 4.25789 4.29462 4.37165 Alpha virt. eigenvalues -- 4.42499 4.44126 4.48041 4.48621 4.53607 Alpha virt. eigenvalues -- 4.60468 4.81691 4.83098 4.90571 5.10903 Alpha virt. eigenvalues -- 5.11296 5.15633 5.18489 5.28548 5.28756 Alpha virt. eigenvalues -- 5.46268 5.46536 5.52494 5.52590 5.57483 Alpha virt. eigenvalues -- 5.58762 5.69129 5.69292 5.72531 5.73118 Alpha virt. eigenvalues -- 5.76936 5.77429 5.77868 5.77892 5.79576 Alpha virt. eigenvalues -- 5.81840 5.82349 5.83430 5.83595 5.84066 Alpha virt. eigenvalues -- 5.85789 5.87535 5.90524 5.90758 5.90789 Alpha virt. eigenvalues -- 5.92866 5.93004 5.93317 5.94361 5.95074 Alpha virt. eigenvalues -- 5.99753 5.99867 6.05275 6.05748 6.06081 Alpha virt. eigenvalues -- 6.06561 6.06667 6.13361 6.14357 6.17231 Alpha virt. eigenvalues -- 6.21288 6.23110 6.23767 6.23805 6.26410 Alpha virt. eigenvalues -- 6.27004 6.28008 6.30299 6.30613 6.32309 Alpha virt. eigenvalues -- 6.33590 6.35479 6.35612 6.36748 6.38197 Alpha virt. eigenvalues -- 6.38693 6.39204 6.43315 6.45975 6.46664 Alpha virt. eigenvalues -- 6.47616 6.47967 6.50207 6.51087 6.52328 Alpha virt. eigenvalues -- 6.55402 6.55848 6.59817 6.64601 6.65312 Alpha virt. eigenvalues -- 6.68609 6.68780 6.69606 6.70375 6.75031 Alpha virt. eigenvalues -- 6.75440 6.76646 6.80019 6.80529 6.82730 Alpha virt. eigenvalues -- 6.83090 6.85126 6.87529 6.88082 6.94226 Alpha virt. eigenvalues -- 6.99947 7.01223 7.01801 7.05747 7.06109 Alpha virt. eigenvalues -- 7.08623 7.16539 7.17501 7.22101 7.24505 Alpha virt. eigenvalues -- 7.25732 7.36568 7.37102 7.37409 7.38090 Alpha virt. eigenvalues -- 7.39779 7.40178 7.40268 7.42401 7.43576 Alpha virt. eigenvalues -- 7.43964 7.48363 7.48563 7.48639 7.49872 Alpha virt. eigenvalues -- 7.50134 7.50429 7.50541 7.57265 7.57351 Alpha virt. eigenvalues -- 7.63410 7.66417 7.66645 7.68746 7.72621 Alpha virt. eigenvalues -- 7.73434 7.73956 7.75610 7.78256 7.80064 Alpha virt. eigenvalues -- 7.80338 7.81586 7.82462 7.85004 7.86044 Alpha virt. eigenvalues -- 7.86168 7.95367 7.96358 7.97045 7.98717 Alpha virt. eigenvalues -- 7.98815 7.99437 8.02050 8.03408 8.04192 Alpha virt. eigenvalues -- 8.05420 8.05773 8.07823 8.09388 8.13481 Alpha virt. eigenvalues -- 8.13553 8.14232 8.14660 8.17047 8.18687 Alpha virt. eigenvalues -- 8.19302 8.19327 8.22260 8.22414 8.23657 Alpha virt. eigenvalues -- 8.23784 8.26924 8.33798 8.36423 8.36604 Alpha virt. eigenvalues -- 8.38940 8.39642 8.40313 8.41335 8.41824 Alpha virt. eigenvalues -- 8.44969 8.45750 8.48039 8.48408 8.49448 Alpha virt. eigenvalues -- 8.49654 8.51446 8.51807 8.52169 8.52798 Alpha virt. eigenvalues -- 8.54324 8.57987 8.58884 8.58937 8.60551 Alpha virt. eigenvalues -- 8.60610 8.63798 8.66981 8.67663 8.71049 Alpha virt. eigenvalues -- 8.73463 8.79468 8.85580 8.85841 8.87874 Alpha virt. eigenvalues -- 8.89580 8.89821 8.90650 8.91557 8.91862 Alpha virt. eigenvalues -- 8.93681 8.96758 8.98165 8.98395 9.00653 Alpha virt. eigenvalues -- 9.01932 9.03651 9.05571 9.06083 9.07402 Alpha virt. eigenvalues -- 9.08933 9.13366 9.13562 9.13638 9.16692 Alpha virt. eigenvalues -- 9.17070 9.23303 9.31585 9.42940 9.43540 Alpha virt. eigenvalues -- 9.48853 9.67727 9.72906 9.73485 9.76994 Alpha virt. eigenvalues -- 9.79370 9.79482 9.81266 9.83841 9.84668 Alpha virt. eigenvalues -- 9.85348 9.88382 9.88653 9.88703 9.90423 Alpha virt. eigenvalues -- 9.91130 9.93496 9.94853 9.95268 10.12124 Alpha virt. eigenvalues -- 10.12589 10.13096 10.22545 10.22588 10.25982 Alpha virt. eigenvalues -- 10.27885 10.27920 10.32763 10.40845 10.42974 Alpha virt. eigenvalues -- 10.44887 10.46000 10.58317 10.58687 10.62320 Alpha virt. eigenvalues -- 10.62424 10.68567 10.71198 10.78012 11.01351 Alpha virt. eigenvalues -- 11.35795 11.35855 12.09023 12.29648 12.33118 Alpha virt. eigenvalues -- 12.33833 12.35112 12.35555 12.44276 13.29098 Alpha virt. eigenvalues -- 13.36605 13.36879 24.76583 28.76146 29.05415 Alpha virt. eigenvalues -- 29.09803 29.09985 29.14187 29.18874 38.10147 Alpha virt. eigenvalues -- 84.18534 148.14884 148.15322 148.15663 197.46195 Alpha virt. eigenvalues -- 451.22642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929284 0.221927 -0.054278 -0.052066 -0.054278 0.237247 2 C 0.221927 4.663982 0.427894 0.434046 0.427894 -0.069071 3 H -0.054278 0.427894 0.636309 -0.022085 -0.012724 -0.003727 4 H -0.052066 0.434046 -0.022085 0.632876 -0.022085 0.003028 5 H -0.054278 0.427894 -0.012724 -0.022085 0.636309 -0.008514 6 C 0.237247 -0.069071 -0.003727 0.003028 -0.008514 4.637698 7 H -0.053205 0.003802 0.001041 0.006722 -0.000473 0.437002 8 H -0.051867 -0.005282 0.002825 0.001159 -0.000038 0.422264 9 H -0.055657 -0.009957 -0.000611 -0.000358 -0.000927 0.423182 10 C 0.237247 -0.069071 -0.008514 0.003028 -0.003727 -0.072654 11 H -0.051867 -0.005282 -0.000038 0.001159 0.002825 -0.008309 12 H -0.053205 0.003802 -0.000473 0.006722 0.001041 0.004165 13 H -0.055657 -0.009957 -0.000927 -0.000358 -0.000611 -0.004618 14 H 0.086212 -0.009806 0.003067 -0.002612 0.003067 -0.009149 15 S -0.050823 0.012163 0.001494 -0.000361 0.001494 0.004039 16 H 0.004382 -0.001070 0.000012 -0.000100 0.000012 0.000180 7 8 9 10 11 12 1 N -0.053205 -0.051867 -0.055657 0.237247 -0.051867 -0.053205 2 C 0.003802 -0.005282 -0.009957 -0.069071 -0.005282 0.003802 3 H 0.001041 0.002825 -0.000611 -0.008514 -0.000038 -0.000473 4 H 0.006722 0.001159 -0.000358 0.003028 0.001159 0.006722 5 H -0.000473 -0.000038 -0.000927 -0.003727 0.002825 0.001041 6 C 0.437002 0.422264 0.423182 -0.072654 -0.008309 0.004165 7 H 0.610004 -0.024106 -0.021003 0.004165 -0.000243 0.007902 8 H -0.024106 0.633056 -0.008241 -0.008309 -0.000928 -0.000243 9 H -0.021003 -0.008241 0.647920 -0.004618 -0.000024 0.001897 10 C 0.004165 -0.008309 -0.004618 4.637698 0.422264 0.437002 11 H -0.000243 -0.000928 -0.000024 0.422264 0.633056 -0.024106 12 H 0.007902 -0.000243 0.001897 0.437002 -0.024106 0.610004 13 H 0.001897 -0.000024 0.001354 0.423182 -0.008241 -0.021003 14 H -0.001641 0.002895 0.001237 -0.009149 0.002895 -0.001641 15 S -0.000134 0.001796 -0.000548 0.004039 0.001796 -0.000134 16 H 0.000069 0.000022 -0.000226 0.000180 0.000022 0.000069 13 14 15 16 1 N -0.055657 0.086212 -0.050823 0.004382 2 C -0.009957 -0.009806 0.012163 -0.001070 3 H -0.000927 0.003067 0.001494 0.000012 4 H -0.000358 -0.002612 -0.000361 -0.000100 5 H -0.000611 0.003067 0.001494 0.000012 6 C -0.004618 -0.009149 0.004039 0.000180 7 H 0.001897 -0.001641 -0.000134 0.000069 8 H -0.000024 0.002895 0.001796 0.000022 9 H 0.001354 0.001237 -0.000548 -0.000226 10 C 0.423182 -0.009149 0.004039 0.000180 11 H -0.008241 0.002895 0.001796 0.000022 12 H -0.021003 -0.001641 -0.000134 0.000069 13 H 0.647920 0.001237 -0.000548 -0.000226 14 H 0.001237 0.496174 0.294048 -0.003659 15 S -0.000548 0.294048 15.658407 0.343837 16 H -0.000226 -0.003659 0.343837 0.600181 Mulliken charges: 1 1 N -0.183395 2 C -0.016015 3 H 0.030735 4 H 0.011285 5 H 0.030735 6 C 0.007238 7 H 0.028203 8 H 0.035021 9 H 0.026579 10 C 0.007238 11 H 0.035021 12 H 0.028203 13 H 0.026579 14 H 0.146824 15 S -0.270565 16 H 0.056314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183395 2 C 0.056739 6 C 0.097041 10 C 0.097041 15 S -0.067426 APT charges: 1 1 N -0.730216 2 C 0.320282 3 H -0.008929 4 H -0.080936 5 H -0.008929 6 C 0.325559 7 H -0.083734 8 H -0.007906 9 H -0.013099 10 C 0.325559 11 H -0.007906 12 H -0.083734 13 H -0.013099 14 H 0.361698 15 S -0.326766 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730216 2 C 0.221489 6 C 0.220820 10 C 0.220820 15 S 0.067087 Electronic spatial extent (au): = 929.4594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6736 Y= -0.8315 Z= 0.0000 Tot= 2.7999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8849 YY= -39.8777 ZZ= -43.0009 XY= -2.7120 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6304 YY= 3.3768 ZZ= 0.2536 XY= -2.7120 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1570 YYY= -1.7385 ZZZ= 0.0000 XYY= 1.6766 XXY= -8.2629 XXZ= 0.0000 XZZ= -6.1632 YZZ= 0.0039 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8314 YYYY= -220.3636 ZZZZ= -219.9076 XXXY= -48.2666 XXXZ= 0.0000 YYYX= -27.0191 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.4373 XXZZ= -198.1621 YYZZ= -74.1354 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6322 N-N= 2.356416892914D+02 E-N=-1.825771301800D+03 KE= 5.723939740944D+02 Symmetry A' KE= 4.895669067563D+02 Symmetry A" KE= 8.282706733811D+01 Exact polarizability: 90.691 0.787 74.233 0.000 0.000 75.397 Approx polarizability: 117.865 -0.313 106.405 0.000 0.000 103.032 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.6091 -1.5071 -0.0021 0.0022 0.0029 3.0714 Low frequencies --- 20.2190 35.9414 38.5258 Diagonal vibrational polarizability: 46.6569063 5.7634367 431.0980758 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- 20.2141 35.9413 38.5257 Red. masses -- 1.2895 2.6298 1.8497 Frc consts -- 0.0003 0.0020 0.0016 IR Inten -- 5.0356 0.6982 5.3984 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.05 0.01 -0.11 0.00 0.00 0.00 0.08 2 6 0.00 0.00 0.00 0.27 -0.03 0.00 0.00 0.00 0.05 3 1 0.09 -0.01 -0.04 0.37 -0.11 0.00 -0.11 -0.01 0.10 4 1 0.00 0.00 0.10 0.29 0.18 0.00 0.00 0.00 -0.10 5 1 -0.09 0.01 -0.04 0.37 -0.11 0.00 0.11 0.01 0.10 6 6 0.10 -0.01 -0.02 -0.13 -0.03 0.00 -0.15 -0.02 0.01 7 1 0.11 0.00 0.08 -0.14 0.19 0.01 -0.16 -0.03 -0.13 8 1 0.18 -0.02 -0.05 -0.02 -0.11 0.00 -0.26 -0.03 0.07 9 1 0.10 -0.01 -0.06 -0.33 -0.11 0.00 -0.15 -0.02 0.05 10 6 -0.10 0.01 -0.02 -0.13 -0.03 0.00 0.15 0.02 0.01 11 1 -0.18 0.02 -0.05 -0.02 -0.11 0.00 0.26 0.03 0.07 12 1 -0.11 0.00 0.08 -0.14 0.19 -0.01 0.16 0.03 -0.13 13 1 -0.10 0.01 -0.06 -0.33 -0.11 0.00 0.15 0.02 0.05 14 1 0.00 0.00 -0.06 0.02 -0.14 0.00 0.00 0.00 0.09 15 16 0.00 0.00 0.01 -0.02 0.09 0.00 0.00 0.00 -0.09 16 1 0.00 0.00 0.90 0.21 0.14 0.00 0.00 0.00 0.77 4 5 6 A' A" A' Frequencies -- 108.5117 240.8351 264.2431 Red. masses -- 6.3728 1.0136 1.0887 Frc consts -- 0.0442 0.0346 0.0448 IR Inten -- 7.7813 0.0017 0.3935 Atom AN X Y Z X Y Z X Y Z 1 7 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 -0.20 -0.03 0.00 0.00 0.00 0.01 -0.06 -0.03 0.00 3 1 -0.22 -0.01 0.00 0.29 0.08 -0.16 -0.09 -0.01 0.00 4 1 -0.20 -0.07 0.00 0.00 0.00 0.36 -0.06 -0.09 0.00 5 1 -0.22 -0.01 0.00 -0.29 -0.08 -0.16 -0.09 -0.01 0.00 6 6 -0.21 -0.01 -0.01 0.00 -0.01 -0.01 0.03 0.02 0.03 7 1 -0.22 0.02 -0.06 0.00 -0.29 -0.17 0.03 0.35 0.26 8 1 -0.24 -0.02 0.01 -0.27 0.17 0.01 0.38 -0.18 -0.02 9 1 -0.24 -0.02 0.00 0.27 0.09 0.14 -0.29 -0.10 -0.14 10 6 -0.21 -0.01 0.01 0.00 0.01 -0.01 0.03 0.02 -0.03 11 1 -0.24 -0.02 -0.01 0.27 -0.17 0.01 0.38 -0.18 0.02 12 1 -0.22 0.02 0.06 0.00 0.29 -0.17 0.03 0.35 -0.26 13 1 -0.24 -0.02 0.00 -0.27 -0.09 0.14 -0.29 -0.10 0.14 14 1 0.37 0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 15 16 0.34 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.34 0.03 0.00 0.00 0.00 0.00 -0.04 -0.01 0.00 7 8 9 A" A' A' Frequencies -- 264.8788 327.4775 388.7845 Red. masses -- 1.0930 1.0552 2.3638 Frc consts -- 0.0452 0.0667 0.2105 IR Inten -- 0.5519 11.7119 37.3966 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 0.00 0.01 0.00 0.28 0.00 0.00 2 6 0.00 0.00 0.03 -0.03 0.00 0.00 -0.05 -0.08 0.00 3 1 0.38 0.08 -0.18 -0.05 0.02 0.00 -0.21 0.03 0.01 4 1 0.00 0.00 0.49 -0.04 -0.04 0.00 -0.08 -0.45 0.00 5 1 -0.38 -0.08 -0.18 -0.05 0.02 0.00 -0.21 0.03 -0.01 6 6 -0.05 0.03 -0.01 0.01 0.02 0.01 -0.05 0.04 -0.07 7 1 -0.06 0.27 0.06 0.01 0.01 0.02 -0.08 0.23 -0.38 8 1 0.12 -0.10 -0.01 0.02 0.04 0.00 -0.21 -0.01 0.03 9 1 -0.28 -0.06 -0.09 0.02 0.02 0.02 -0.21 -0.02 0.02 10 6 0.05 -0.03 -0.01 0.01 0.02 -0.01 -0.05 0.04 0.07 11 1 -0.12 0.10 -0.01 0.02 0.04 0.00 -0.21 -0.01 -0.03 12 1 0.06 -0.27 0.06 0.01 0.01 -0.02 -0.08 0.23 0.38 13 1 0.28 0.06 -0.09 0.02 0.02 -0.02 -0.21 -0.02 -0.02 14 1 0.00 0.00 0.00 0.06 -0.61 0.00 -0.03 0.02 0.00 15 16 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.00 16 1 0.00 0.00 -0.01 0.76 0.14 0.00 -0.04 -0.01 0.00 10 11 12 A" A' A" Frequencies -- 433.6468 436.9242 565.8805 Red. masses -- 2.0369 2.0782 1.0359 Frc consts -- 0.2257 0.2337 0.1954 IR Inten -- 0.0650 0.0168 1.2892 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.11 0.00 -0.12 0.00 0.00 0.00 -0.02 2 6 0.00 0.00 0.18 0.00 -0.14 0.00 0.00 0.00 0.01 3 1 -0.06 -0.30 0.39 -0.02 -0.12 0.00 0.00 -0.03 0.02 4 1 0.00 0.00 0.18 0.00 -0.17 0.00 0.00 0.00 0.03 5 1 0.06 0.30 0.39 -0.02 -0.12 0.00 0.00 0.03 0.02 6 6 -0.01 0.14 -0.06 0.00 0.10 0.14 0.01 0.02 -0.02 7 1 -0.01 0.15 -0.09 0.00 0.09 0.15 0.02 0.01 0.01 8 1 -0.06 0.29 -0.12 -0.04 0.39 -0.01 0.03 0.03 -0.03 9 1 0.00 0.14 0.14 0.06 0.13 0.45 0.02 0.02 -0.01 10 6 0.01 -0.14 -0.06 0.00 0.10 -0.14 -0.01 -0.02 -0.02 11 1 0.06 -0.29 -0.12 -0.04 0.39 0.01 -0.03 -0.03 -0.03 12 1 0.01 -0.15 -0.09 0.00 0.09 -0.15 -0.02 -0.01 0.01 13 1 0.00 -0.14 0.14 0.06 0.13 -0.45 -0.02 -0.02 -0.01 14 1 0.00 0.00 -0.19 0.00 0.06 0.00 0.00 0.00 0.99 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 0.00 0.00 0.00 -0.11 -0.02 0.00 0.00 0.00 -0.01 13 14 15 A' A' A" Frequencies -- 828.2785 1053.9928 1054.5206 Red. masses -- 3.9771 2.1776 2.1564 Frc consts -- 1.6076 1.4253 1.4128 IR Inten -- 52.8218 22.7822 22.0276 Atom AN X Y Z X Y Z X Y Z 1 7 0.18 0.00 0.00 0.00 0.18 0.00 0.00 0.00 0.18 2 6 -0.05 0.27 0.00 0.08 -0.17 0.00 0.00 0.00 0.10 3 1 -0.11 0.32 0.00 -0.03 -0.09 0.00 -0.10 0.46 -0.11 4 1 -0.04 0.12 0.00 0.05 -0.28 0.00 0.00 0.00 -0.19 5 1 -0.11 0.32 0.00 -0.03 -0.09 0.00 0.10 -0.46 -0.11 6 6 -0.05 -0.14 0.24 -0.04 0.04 0.12 0.07 0.12 -0.10 7 1 -0.04 -0.06 0.11 -0.03 -0.21 0.04 0.04 0.04 -0.26 8 1 -0.11 -0.16 0.28 -0.07 -0.30 0.33 -0.08 -0.12 0.11 9 1 -0.11 -0.16 0.28 0.10 0.10 -0.35 0.02 0.10 -0.29 10 6 -0.05 -0.14 -0.24 -0.04 0.04 -0.12 -0.07 -0.12 -0.10 11 1 -0.11 -0.16 -0.28 -0.07 -0.30 -0.33 0.08 0.12 0.11 12 1 -0.04 -0.06 -0.11 -0.03 -0.21 -0.04 -0.04 -0.04 -0.26 13 1 -0.11 -0.16 -0.28 0.10 0.10 0.35 -0.02 -0.10 -0.29 14 1 -0.03 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 17 18 A" A' A" Frequencies -- 1076.5844 1122.3384 1123.7824 Red. masses -- 1.2076 1.2703 1.2764 Frc consts -- 0.8247 0.9428 0.9498 IR Inten -- 0.0007 5.6150 4.9010 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.05 2 6 0.00 0.00 0.08 -0.10 -0.06 0.00 0.00 0.00 0.02 3 1 -0.07 0.37 -0.10 0.29 -0.25 -0.07 0.00 0.04 -0.01 4 1 0.00 0.00 -0.18 -0.04 0.58 0.00 0.00 0.00 0.00 5 1 0.07 -0.37 -0.10 0.29 -0.25 0.07 0.00 -0.04 -0.01 6 6 0.00 -0.07 -0.04 0.05 0.00 0.03 -0.09 0.03 -0.04 7 1 0.00 0.16 0.09 0.02 0.15 -0.25 -0.04 -0.25 0.44 8 1 0.07 0.27 -0.26 -0.14 -0.05 0.15 0.26 0.04 -0.20 9 1 -0.07 -0.10 0.37 -0.15 -0.08 0.06 0.26 0.16 -0.17 10 6 0.00 0.07 -0.04 0.05 0.00 -0.03 0.09 -0.03 -0.04 11 1 -0.07 -0.27 -0.26 -0.14 -0.05 -0.15 -0.26 -0.04 -0.20 12 1 0.00 -0.16 0.09 0.02 0.15 0.25 0.04 0.25 0.44 13 1 0.07 0.10 0.37 -0.15 -0.08 -0.06 -0.26 -0.16 -0.17 14 1 0.00 0.00 0.00 -0.01 0.06 0.00 0.00 0.00 -0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.06 0.01 0.00 0.00 0.00 0.00 19 20 21 A' A' A' Frequencies -- 1220.8028 1248.7505 1306.2080 Red. masses -- 1.6172 1.0402 2.4267 Frc consts -- 1.4201 0.9557 2.4395 IR Inten -- 22.4350 7.7081 8.1900 Atom AN X Y Z X Y Z X Y Z 1 7 0.15 0.00 0.00 0.00 0.01 0.00 0.00 0.26 0.00 2 6 -0.09 -0.02 0.00 0.02 0.00 0.00 0.05 -0.09 0.00 3 1 0.23 -0.16 -0.06 -0.02 0.01 0.01 -0.01 -0.02 -0.01 4 1 -0.03 0.38 0.00 0.01 -0.04 0.00 0.03 -0.09 0.00 5 1 0.23 -0.16 0.06 -0.02 0.01 -0.01 -0.01 -0.02 0.01 6 6 -0.09 0.01 -0.02 -0.01 -0.01 0.00 -0.02 -0.14 -0.02 7 1 -0.03 -0.19 0.33 0.00 0.02 0.02 -0.01 0.27 0.21 8 1 0.23 0.02 -0.17 0.01 0.03 -0.03 0.00 0.28 -0.26 9 1 0.24 0.14 -0.11 0.01 0.00 0.03 0.02 -0.11 0.39 10 6 -0.09 0.01 0.02 -0.01 -0.01 0.00 -0.02 -0.14 0.02 11 1 0.23 0.02 0.17 0.01 0.03 0.03 0.00 0.28 0.26 12 1 -0.03 -0.19 -0.33 0.00 0.02 -0.02 -0.01 0.27 -0.21 13 1 0.24 0.14 0.11 0.01 0.00 -0.03 0.02 -0.11 -0.39 14 1 0.00 0.02 0.00 -0.12 0.78 0.00 0.02 -0.12 0.00 15 16 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.00 0.59 0.11 0.00 -0.08 -0.02 0.00 22 23 24 A" A' A" Frequencies -- 1306.7295 1449.3967 1449.7871 Red. masses -- 2.4624 1.1563 1.1563 Frc consts -- 2.4773 1.4312 1.4319 IR Inten -- 8.9702 0.0433 0.0392 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.26 0.00 -0.02 0.00 0.00 0.00 -0.02 2 6 0.00 0.00 -0.15 0.03 -0.09 0.00 0.00 0.00 0.00 3 1 -0.02 -0.44 0.12 -0.21 0.39 -0.15 0.02 0.00 -0.01 4 1 0.00 0.00 0.40 0.06 0.47 0.00 0.00 0.00 -0.04 5 1 0.02 0.44 0.12 -0.21 0.39 0.15 -0.02 0.00 -0.01 6 6 0.04 -0.02 -0.11 -0.01 -0.02 0.04 0.02 0.04 -0.07 7 1 0.03 0.21 0.03 -0.03 0.09 -0.22 0.05 -0.21 0.34 8 1 -0.02 0.16 -0.18 0.12 0.16 -0.13 -0.17 -0.29 0.23 9 1 -0.01 -0.04 0.21 0.08 0.02 -0.21 -0.18 -0.05 0.35 10 6 -0.04 0.02 -0.11 -0.01 -0.02 -0.04 -0.02 -0.04 -0.07 11 1 0.02 -0.16 -0.18 0.12 0.16 0.13 0.17 0.29 0.23 12 1 -0.03 -0.21 0.03 -0.03 0.09 0.22 -0.05 0.21 0.34 13 1 0.01 0.04 0.21 0.08 0.02 0.21 0.18 0.05 0.35 14 1 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 25 26 27 A" A' A" Frequencies -- 1486.6024 1487.2461 1489.5388 Red. masses -- 1.0402 1.0405 1.0462 Frc consts -- 1.3544 1.3560 1.3677 IR Inten -- 3.1771 3.1246 0.0068 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.03 3 1 -0.03 0.02 0.00 0.34 0.24 -0.30 -0.25 0.11 0.03 4 1 0.00 0.00 0.05 -0.04 -0.32 0.00 0.00 0.00 0.41 5 1 0.03 -0.02 0.00 0.34 0.24 0.30 0.25 -0.11 0.03 6 6 0.04 -0.01 0.01 0.02 0.00 0.01 0.00 0.03 0.02 7 1 0.04 -0.11 0.26 0.02 -0.12 0.11 0.00 -0.37 -0.20 8 1 -0.32 0.34 -0.04 -0.14 0.22 -0.06 0.25 0.03 -0.11 9 1 -0.28 -0.11 -0.33 -0.21 -0.09 -0.18 -0.26 -0.08 0.08 10 6 -0.04 0.01 0.01 0.02 0.00 -0.01 0.00 -0.03 0.02 11 1 0.32 -0.34 -0.04 -0.14 0.22 0.06 -0.25 -0.03 -0.11 12 1 -0.04 0.11 0.26 0.02 -0.12 -0.11 0.00 0.37 -0.20 13 1 0.28 0.11 -0.33 -0.21 -0.09 0.18 0.26 0.08 0.08 14 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 28 29 30 A' A' A' Frequencies -- 1490.4325 1508.6592 1512.8003 Red. masses -- 1.1989 1.0433 1.0527 Frc consts -- 1.5691 1.3991 1.4195 IR Inten -- 1.3788 22.6417 12.5680 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.00 0.03 0.00 0.00 0.00 -0.04 0.00 2 6 0.01 -0.07 0.00 0.03 0.01 0.00 -0.01 0.01 0.00 3 1 -0.12 0.28 -0.13 -0.25 -0.18 0.22 0.04 0.05 -0.04 4 1 0.05 0.32 0.00 0.04 0.26 0.00 -0.01 -0.01 0.00 5 1 -0.12 0.28 0.13 -0.25 -0.18 -0.22 0.04 0.05 0.04 6 6 0.02 0.04 -0.06 0.03 0.00 0.00 0.00 -0.02 -0.02 7 1 0.05 -0.16 0.29 0.04 -0.11 0.22 0.00 0.42 0.22 8 1 -0.15 -0.24 0.18 -0.25 0.27 -0.04 -0.32 -0.04 0.15 9 1 -0.13 -0.03 0.29 -0.22 -0.09 -0.26 0.32 0.11 -0.16 10 6 0.02 0.04 0.06 0.03 0.00 0.00 0.00 -0.02 0.02 11 1 -0.15 -0.24 -0.18 -0.25 0.27 0.04 -0.32 -0.04 -0.15 12 1 0.05 -0.16 -0.29 0.04 -0.11 -0.22 0.00 0.42 -0.22 13 1 -0.13 -0.03 -0.29 -0.22 -0.09 0.26 0.32 0.11 0.16 14 1 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A" A' A' Frequencies -- 1513.2876 2321.7807 2691.4006 Red. masses -- 1.0531 1.0414 1.0380 Frc consts -- 1.4209 3.3076 4.4299 IR Inten -- 13.6623 1103.3588 1.5569 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.37 0.20 0.04 0.01 0.00 0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.55 -0.02 -0.01 0.00 0.00 0.00 0.00 5 1 0.37 -0.20 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.23 0.14 -0.02 0.01 -0.01 0.00 0.00 0.00 8 1 -0.15 -0.08 0.11 0.01 0.01 0.00 0.00 0.00 0.00 9 1 0.21 0.07 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 10 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.15 0.08 0.11 0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.01 -0.23 0.14 -0.02 0.01 0.01 0.00 0.00 0.00 13 1 -0.21 -0.07 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.99 0.13 0.00 -0.01 -0.01 0.00 15 16 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 -0.03 0.00 16 1 0.00 0.00 0.00 -0.01 0.02 0.00 -0.20 0.98 0.00 34 35 36 A" A' A' Frequencies -- 2925.9785 2927.3320 2937.7688 Red. masses -- 1.0594 1.0593 1.0609 Frc consts -- 5.3439 5.3481 5.3948 IR Inten -- 41.1635 42.4392 185.2192 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.05 0.01 0.00 -0.04 0.01 0.00 3 1 0.00 0.00 0.00 -0.06 -0.06 -0.10 -0.05 -0.04 -0.07 4 1 0.00 0.00 0.00 0.74 -0.05 0.00 0.63 -0.06 0.00 5 1 0.00 0.00 0.00 -0.06 -0.06 0.10 -0.05 -0.04 0.07 6 6 -0.05 -0.01 0.01 0.03 0.00 -0.01 -0.04 0.00 0.01 7 1 0.68 0.02 -0.05 -0.44 -0.01 0.03 0.52 0.02 -0.05 8 1 -0.06 -0.05 -0.09 0.04 0.04 0.06 -0.04 -0.03 -0.06 9 1 -0.06 0.11 0.00 0.04 -0.06 0.00 -0.04 0.07 0.00 10 6 0.05 0.01 0.01 0.03 0.00 0.01 -0.04 0.00 -0.01 11 1 0.06 0.05 -0.09 0.04 0.04 -0.06 -0.04 -0.03 0.06 12 1 -0.68 -0.02 -0.05 -0.44 -0.01 -0.03 0.52 0.02 0.05 13 1 0.06 -0.11 0.00 0.04 -0.06 0.00 -0.04 0.07 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A' A" A' Frequencies -- 3055.5953 3056.3264 3059.4317 Red. masses -- 1.0718 1.0717 1.0702 Frc consts -- 5.8959 5.8982 5.9022 IR Inten -- 20.7924 17.1824 29.9663 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 -0.04 0.00 0.00 0.00 0.00 0.02 0.02 0.00 3 1 0.22 0.27 0.51 0.00 0.00 0.01 -0.11 -0.14 -0.25 4 1 0.18 -0.02 0.00 0.00 0.00 0.00 -0.07 0.01 0.00 5 1 0.22 0.27 -0.51 0.00 0.00 0.01 -0.11 -0.14 0.25 6 6 0.02 -0.01 0.01 0.04 -0.02 0.03 0.03 -0.02 0.03 7 1 -0.07 0.00 0.01 -0.14 -0.01 0.01 -0.11 -0.01 0.01 8 1 -0.08 -0.11 -0.17 -0.16 -0.23 -0.37 -0.15 -0.21 -0.34 9 1 -0.07 0.20 0.01 -0.18 0.48 0.02 -0.16 0.43 0.01 10 6 0.02 -0.01 -0.01 -0.04 0.02 0.03 0.03 -0.02 -0.03 11 1 -0.08 -0.11 0.17 0.16 0.23 -0.37 -0.15 -0.21 0.34 12 1 -0.07 0.00 -0.01 0.14 0.01 0.01 -0.11 -0.01 -0.01 13 1 -0.07 0.20 -0.01 0.18 -0.48 0.02 -0.16 0.43 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A" A" A' Frequencies -- 3095.6163 3099.4693 3100.1802 Red. masses -- 1.1046 1.1039 1.1040 Frc consts -- 6.2366 6.2480 6.2516 IR Inten -- 0.4869 29.0483 30.7023 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.06 0.00 0.00 -0.07 0.00 0.00 0.00 3 1 0.18 0.22 0.39 0.19 0.23 0.41 0.00 0.01 0.01 4 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 0.00 0.00 5 1 -0.18 -0.22 0.39 -0.19 -0.23 0.41 0.00 0.01 -0.01 6 6 0.00 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.06 -0.03 7 1 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 8 1 -0.14 -0.18 -0.30 0.14 0.17 0.29 0.19 0.24 0.41 9 1 0.13 -0.32 0.00 -0.12 0.30 0.01 -0.18 0.45 0.00 10 6 0.00 -0.04 0.02 0.00 0.04 -0.02 0.00 -0.06 0.03 11 1 0.14 0.18 -0.30 -0.14 -0.17 0.29 0.19 0.24 -0.41 12 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.01 0.01 13 1 -0.13 0.32 0.00 0.12 -0.30 0.01 -0.18 0.45 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 93.06122 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 373.772241241.573121246.47159 X 0.99648 -0.08383 0.00000 Y 0.08383 0.99648 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23173 0.06976 0.06949 Rotational constants (GHZ): 4.82845 1.45359 1.44788 Zero-point vibrational energy 359636.2 (Joules/Mol) 85.95512 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 29.08 51.71 55.43 156.12 346.51 (Kelvin) 380.19 381.10 471.17 559.37 623.92 628.64 814.18 1191.71 1516.46 1517.22 1548.96 1614.79 1616.87 1756.46 1796.67 1879.34 1880.09 2085.36 2085.92 2138.89 2139.82 2143.11 2144.40 2170.62 2176.58 2177.28 3340.52 3872.33 4209.83 4211.78 4226.79 4396.32 4397.37 4401.84 4453.90 4459.45 4460.47 Zero-point correction= 0.136978 (Hartree/Particle) Thermal correction to Energy= 0.146326 Thermal correction to Enthalpy= 0.147270 Thermal correction to Gibbs Free Energy= 0.100539 Sum of electronic and zero-point Energies= -573.879635 Sum of electronic and thermal Energies= -573.870287 Sum of electronic and thermal Enthalpies= -573.869343 Sum of electronic and thermal Free Energies= -573.916074 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.821 29.553 98.354 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.504 Rotational 0.889 2.981 27.850 Vibrational 90.043 23.591 31.001 Vibration 1 0.593 1.986 6.613 Vibration 2 0.594 1.982 5.471 Vibration 3 0.594 1.981 5.333 Vibration 4 0.606 1.942 3.295 Vibration 5 0.658 1.778 1.797 Vibration 6 0.671 1.738 1.634 Vibration 7 0.671 1.737 1.629 Vibration 8 0.711 1.621 1.272 Vibration 9 0.757 1.494 1.005 Vibration 10 0.794 1.397 0.847 Vibration 11 0.797 1.390 0.836 Vibration 12 0.922 1.105 0.512 Q Log10(Q) Ln(Q) Total Bot 0.569531D-46 -46.244483 -106.481857 Total V=0 0.576848D+17 16.761062 38.593770 Vib (Bot) 0.592835D-59 -59.227066 -136.375360 Vib (Bot) 1 0.102474D+02 1.010615 2.327026 Vib (Bot) 2 0.575841D+01 0.760303 1.750662 Vib (Bot) 3 0.537113D+01 0.730066 1.681039 Vib (Bot) 4 0.188805D+01 0.276014 0.635546 Vib (Bot) 5 0.813859D+00 -0.089451 -0.205968 Vib (Bot) 6 0.733504D+00 -0.134597 -0.309922 Vib (Bot) 7 0.731511D+00 -0.135779 -0.312643 Vib (Bot) 8 0.571444D+00 -0.243026 -0.559589 Vib (Bot) 9 0.462176D+00 -0.335193 -0.771810 Vib (Bot) 10 0.400652D+00 -0.397232 -0.914661 Vib (Bot) 11 0.396621D+00 -0.401624 -0.924774 Vib (Bot) 12 0.273080D+00 -0.563710 -1.297989 Vib (V=0) 0.600452D+04 3.778478 8.700267 Vib (V=0) 1 0.107596D+02 1.031797 2.375800 Vib (V=0) 2 0.628008D+01 0.797965 1.837383 Vib (V=0) 3 0.589435D+01 0.770436 1.773995 Vib (V=0) 4 0.245314D+01 0.389722 0.897368 Vib (V=0) 5 0.145518D+01 0.162916 0.375129 Vib (V=0) 6 0.138771D+01 0.142299 0.327655 Vib (V=0) 7 0.138606D+01 0.141783 0.326468 Vib (V=0) 8 0.125931D+01 0.100132 0.230562 Vib (V=0) 9 0.118089D+01 0.072208 0.166266 Vib (V=0) 10 0.114072D+01 0.057179 0.131660 Vib (V=0) 11 0.113821D+01 0.056221 0.129454 Vib (V=0) 12 0.106971D+01 0.029267 0.067390 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.352864D+08 7.547607 17.379007 Rotational 0.272255D+06 5.434976 12.514496 ================================================== Anharmonic Data: Displacement Vectors Definition ================================================== Framework definition based on atomic masses: CS ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000098 -0.000000165 -0.000000068 2 6 -0.000000050 -0.000000084 -0.000000152 3 1 -0.000000027 0.000000001 0.000000006 4 1 0.000000005 0.000000008 0.000000053 5 1 0.000000014 -0.000000023 0.000000006 6 6 -0.000000070 0.000000186 0.000000049 7 1 0.000000058 0.000000026 -0.000000057 8 1 -0.000000028 -0.000000023 -0.000000038 9 1 0.000000022 -0.000000008 0.000000089 10 6 0.000000196 0.000000028 0.000000049 11 1 -0.000000006 -0.000000035 -0.000000038 12 1 -0.000000005 0.000000063 -0.000000057 13 1 -0.000000017 0.000000015 0.000000089 14 1 0.000000017 0.000000028 0.000000083 15 16 -0.000000067 -0.000000113 0.000000076 16 1 0.000000056 0.000000095 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000196 RMS 0.000000072 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 N 2 C 1 0.000000( 1) 3 H 2 0.000000( 2) 1 0.000000( 16) 4 H 2 0.000000( 3) 1 0.000000( 17) 3 0.000000( 30) 0 5 H 2 0.000000( 4) 1 0.000000( 18) 3 0.000000( 31) 0 6 C 1 0.000000( 5) 2 0.000000( 19) 3 0.000000( 32) 0 7 H 6 0.000000( 6) 1 0.000000( 20) 2 0.000000( 33) 0 8 H 6 0.000000( 7) 1 0.000000( 21) 2 0.000000( 34) 0 9 H 6 0.000000( 8) 1 0.000000( 22) 2 0.000000( 35) 0 10 C 1 0.000000( 9) 2 0.000000( 23) 3 0.000000( 36) 0 11 H 10 0.000000( 10) 1 0.000000( 24) 2 0.000000( 37) 0 12 H 10 0.000000( 11) 1 0.000000( 25) 2 0.000000( 38) 0 13 H 10 0.000000( 12) 1 0.000000( 26) 2 0.000000( 39) 0 14 H 1 0.000000( 13) 2 -0.000001( 27) 4 0.000000( 40) 0 15 S 14 0.000000( 14) 1 0.000000( 28) 2 0.000000( 41) 0 16 H 15 0.000000( 15) 14 0.000000( 29) 2 0.000000( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000000532 RMS 0.000000134 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 At 1st pt F.D. properties file 721 does not exist. At 1st pt F.D. properties file 722 does not exist. D2Numr ... symmetry will not be used. Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6526400293 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6415516848 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.42D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 0.000125 Rot= 1.000000 0.000024 0.000008 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016612885 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68618563D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.75D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.63D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.90D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20063 -10.20062 -10.20061 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93967 Alpha occ. eigenvalues -- -0.72146 -0.72137 -0.71536 -0.60715 -0.48920 Alpha occ. eigenvalues -- -0.48373 -0.48348 -0.41745 -0.40990 -0.40927 Alpha occ. eigenvalues -- -0.38492 -0.37932 -0.37922 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05433 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08302 0.08847 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10615 0.10811 0.11462 0.12243 0.12463 Alpha virt. eigenvalues -- 0.13903 0.14109 0.16267 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17496 0.18314 0.19543 0.19616 0.19752 Alpha virt. eigenvalues -- 0.19828 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23230 0.24274 0.24860 0.25258 0.25610 Alpha virt. eigenvalues -- 0.26194 0.26525 0.26607 0.26636 0.27257 Alpha virt. eigenvalues -- 0.28086 0.28644 0.28726 0.28758 0.29515 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31212 0.32433 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34359 0.34397 0.35680 Alpha virt. eigenvalues -- 0.35799 0.36492 0.36866 0.37174 0.37340 Alpha virt. eigenvalues -- 0.38220 0.38888 0.38894 0.40233 0.41344 Alpha virt. eigenvalues -- 0.42184 0.42989 0.43034 0.44203 0.44654 Alpha virt. eigenvalues -- 0.44801 0.46075 0.46103 0.47095 0.47616 Alpha virt. eigenvalues -- 0.48050 0.48693 0.49198 0.49883 0.49892 Alpha virt. eigenvalues -- 0.50963 0.52642 0.53930 0.54638 0.55566 Alpha virt. eigenvalues -- 0.55780 0.56292 0.56870 0.57601 0.58191 Alpha virt. eigenvalues -- 0.59768 0.59861 0.60202 0.61201 0.63765 Alpha virt. eigenvalues -- 0.64417 0.64641 0.65120 0.67448 0.67575 Alpha virt. eigenvalues -- 0.67955 0.73411 0.73664 0.74550 0.75035 Alpha virt. eigenvalues -- 0.76833 0.78268 0.78685 0.79447 0.81233 Alpha virt. eigenvalues -- 0.81899 0.82920 0.83214 0.84267 0.87191 Alpha virt. eigenvalues -- 0.87711 0.88219 0.88338 0.88903 0.91485 Alpha virt. eigenvalues -- 0.92778 0.93335 0.93375 0.96487 0.97385 Alpha virt. eigenvalues -- 0.99229 0.99307 1.00747 1.01091 1.02730 Alpha virt. eigenvalues -- 1.03026 1.03983 1.04657 1.04828 1.05937 Alpha virt. eigenvalues -- 1.06617 1.08890 1.09457 1.09848 1.10502 Alpha virt. eigenvalues -- 1.11213 1.12302 1.12913 1.12999 1.14225 Alpha virt. eigenvalues -- 1.15964 1.16125 1.17707 1.18744 1.19121 Alpha virt. eigenvalues -- 1.21192 1.23617 1.23749 1.24721 1.24803 Alpha virt. eigenvalues -- 1.25456 1.26047 1.26632 1.29941 1.31675 Alpha virt. eigenvalues -- 1.32261 1.32277 1.32915 1.36155 1.37584 Alpha virt. eigenvalues -- 1.37912 1.38336 1.40563 1.42125 1.44178 Alpha virt. eigenvalues -- 1.44299 1.45692 1.45842 1.47259 1.47944 Alpha virt. eigenvalues -- 1.49403 1.49845 1.50244 1.56903 1.57531 Alpha virt. eigenvalues -- 1.58775 1.59964 1.60982 1.61370 1.65523 Alpha virt. eigenvalues -- 1.66233 1.67802 1.73398 1.75783 1.80066 Alpha virt. eigenvalues -- 1.80397 1.83669 1.84180 1.84482 1.88751 Alpha virt. eigenvalues -- 1.89347 1.89828 1.94995 1.98656 1.99050 Alpha virt. eigenvalues -- 2.00178 2.03430 2.04061 2.04275 2.05703 Alpha virt. eigenvalues -- 2.06758 2.07789 2.09476 2.09926 2.13872 Alpha virt. eigenvalues -- 2.14770 2.14965 2.16219 2.16576 2.17017 Alpha virt. eigenvalues -- 2.17847 2.20406 2.20825 2.22356 2.23583 Alpha virt. eigenvalues -- 2.24207 2.26045 2.26118 2.27475 2.29414 Alpha virt. eigenvalues -- 2.30027 2.31727 2.33495 2.34070 2.34449 Alpha virt. eigenvalues -- 2.37161 2.37912 2.38572 2.40561 2.42909 Alpha virt. eigenvalues -- 2.44028 2.47478 2.48432 2.51318 2.52817 Alpha virt. eigenvalues -- 2.52830 2.54420 2.54614 2.55216 2.56132 Alpha virt. eigenvalues -- 2.56751 2.57447 2.58675 2.60984 2.62243 Alpha virt. eigenvalues -- 2.66728 2.68354 2.68400 2.69339 2.70228 Alpha virt. eigenvalues -- 2.70558 2.71168 2.71274 2.73777 2.76915 Alpha virt. eigenvalues -- 2.77731 2.79550 2.81096 2.82288 2.83596 Alpha virt. eigenvalues -- 2.84479 2.87742 2.87790 2.87972 2.90074 Alpha virt. eigenvalues -- 2.90104 2.91938 2.92608 2.93073 2.94306 Alpha virt. eigenvalues -- 2.95728 2.96197 2.96563 2.99051 2.99444 Alpha virt. eigenvalues -- 3.01104 3.01561 3.02030 3.02798 3.04352 Alpha virt. eigenvalues -- 3.05444 3.06706 3.06949 3.07509 3.09829 Alpha virt. eigenvalues -- 3.12697 3.15596 3.16754 3.17834 3.18434 Alpha virt. eigenvalues -- 3.19494 3.20538 3.24699 3.25126 3.26731 Alpha virt. eigenvalues -- 3.27780 3.30965 3.31579 3.32633 3.33106 Alpha virt. eigenvalues -- 3.33118 3.35242 3.36235 3.38706 3.40100 Alpha virt. eigenvalues -- 3.40408 3.41796 3.44918 3.45148 3.46251 Alpha virt. eigenvalues -- 3.47140 3.49725 3.50215 3.55140 3.55153 Alpha virt. eigenvalues -- 3.55462 3.55700 3.58278 3.58979 3.62452 Alpha virt. eigenvalues -- 3.62714 3.66598 3.67319 3.67482 3.69626 Alpha virt. eigenvalues -- 3.74976 3.75159 3.76430 3.76765 3.81319 Alpha virt. eigenvalues -- 3.81739 3.82198 3.90698 3.90989 3.91056 Alpha virt. eigenvalues -- 3.95245 3.95850 3.96563 3.97036 3.98009 Alpha virt. eigenvalues -- 3.99939 4.01604 4.03034 4.03800 4.07599 Alpha virt. eigenvalues -- 4.09030 4.09048 4.14046 4.14169 4.21059 Alpha virt. eigenvalues -- 4.21390 4.24924 4.25789 4.29461 4.37165 Alpha virt. eigenvalues -- 4.42496 4.44125 4.48041 4.48621 4.53607 Alpha virt. eigenvalues -- 4.60467 4.81691 4.83098 4.90571 5.10903 Alpha virt. eigenvalues -- 5.11296 5.15634 5.18489 5.28547 5.28756 Alpha virt. eigenvalues -- 5.46268 5.46536 5.52494 5.52590 5.57483 Alpha virt. eigenvalues -- 5.58762 5.69129 5.69292 5.72531 5.73118 Alpha virt. eigenvalues -- 5.76936 5.77429 5.77868 5.77892 5.79576 Alpha virt. eigenvalues -- 5.81840 5.82349 5.83430 5.83595 5.84066 Alpha virt. eigenvalues -- 5.85789 5.87535 5.90524 5.90758 5.90789 Alpha virt. eigenvalues -- 5.92866 5.93004 5.93317 5.94361 5.95074 Alpha virt. eigenvalues -- 5.99753 5.99867 6.05275 6.05748 6.06081 Alpha virt. eigenvalues -- 6.06561 6.06667 6.13360 6.14357 6.17230 Alpha virt. eigenvalues -- 6.21288 6.23110 6.23767 6.23805 6.26410 Alpha virt. eigenvalues -- 6.27004 6.28008 6.30299 6.30613 6.32309 Alpha virt. eigenvalues -- 6.33589 6.35479 6.35611 6.36748 6.38197 Alpha virt. eigenvalues -- 6.38693 6.39204 6.43315 6.45975 6.46664 Alpha virt. eigenvalues -- 6.47613 6.47966 6.50205 6.51087 6.52327 Alpha virt. eigenvalues -- 6.55402 6.55848 6.59814 6.64601 6.65311 Alpha virt. eigenvalues -- 6.68609 6.68780 6.69606 6.70375 6.75030 Alpha virt. eigenvalues -- 6.75440 6.76646 6.80019 6.80529 6.82730 Alpha virt. eigenvalues -- 6.83090 6.85123 6.87528 6.88081 6.94224 Alpha virt. eigenvalues -- 6.99947 7.01223 7.01801 7.05747 7.06109 Alpha virt. eigenvalues -- 7.08623 7.16539 7.17501 7.22101 7.24505 Alpha virt. eigenvalues -- 7.25732 7.36568 7.37102 7.37409 7.38090 Alpha virt. eigenvalues -- 7.39779 7.40178 7.40268 7.42401 7.43576 Alpha virt. eigenvalues -- 7.43964 7.48363 7.48562 7.48639 7.49872 Alpha virt. eigenvalues -- 7.50134 7.50429 7.50541 7.57264 7.57351 Alpha virt. eigenvalues -- 7.63410 7.66416 7.66645 7.68746 7.72621 Alpha virt. eigenvalues -- 7.73434 7.73956 7.75610 7.78256 7.80064 Alpha virt. eigenvalues -- 7.80338 7.81586 7.82462 7.85004 7.86044 Alpha virt. eigenvalues -- 7.86169 7.95367 7.96358 7.97044 7.98716 Alpha virt. eigenvalues -- 7.98815 7.99438 8.02049 8.03408 8.04192 Alpha virt. eigenvalues -- 8.05417 8.05773 8.07823 8.09387 8.13481 Alpha virt. eigenvalues -- 8.13553 8.14230 8.14660 8.17047 8.18687 Alpha virt. eigenvalues -- 8.19301 8.19327 8.22259 8.22414 8.23657 Alpha virt. eigenvalues -- 8.23784 8.26924 8.33798 8.36423 8.36604 Alpha virt. eigenvalues -- 8.38940 8.39642 8.40312 8.41335 8.41824 Alpha virt. eigenvalues -- 8.44969 8.45750 8.48039 8.48408 8.49448 Alpha virt. eigenvalues -- 8.49654 8.51446 8.51807 8.52169 8.52798 Alpha virt. eigenvalues -- 8.54324 8.57987 8.58884 8.58937 8.60551 Alpha virt. eigenvalues -- 8.60610 8.63798 8.66982 8.67664 8.71049 Alpha virt. eigenvalues -- 8.73463 8.79468 8.85580 8.85839 8.87874 Alpha virt. eigenvalues -- 8.89580 8.89820 8.90650 8.91557 8.91862 Alpha virt. eigenvalues -- 8.93680 8.96758 8.98165 8.98394 9.00653 Alpha virt. eigenvalues -- 9.01932 9.03651 9.05571 9.06082 9.07402 Alpha virt. eigenvalues -- 9.08933 9.13366 9.13562 9.13638 9.16692 Alpha virt. eigenvalues -- 9.17070 9.23303 9.31585 9.42940 9.43540 Alpha virt. eigenvalues -- 9.48853 9.67727 9.72906 9.73485 9.76994 Alpha virt. eigenvalues -- 9.79370 9.79481 9.81266 9.83841 9.84668 Alpha virt. eigenvalues -- 9.85348 9.88381 9.88653 9.88703 9.90423 Alpha virt. eigenvalues -- 9.91129 9.93495 9.94853 9.95268 10.12124 Alpha virt. eigenvalues -- 10.12588 10.13095 10.22545 10.22588 10.25982 Alpha virt. eigenvalues -- 10.27885 10.27920 10.32763 10.40841 10.42972 Alpha virt. eigenvalues -- 10.44887 10.45999 10.58316 10.58687 10.62320 Alpha virt. eigenvalues -- 10.62424 10.68567 10.71189 10.78012 11.01351 Alpha virt. eigenvalues -- 11.35795 11.35855 12.09023 12.29648 12.33118 Alpha virt. eigenvalues -- 12.33833 12.35112 12.35555 12.44276 13.29097 Alpha virt. eigenvalues -- 13.36605 13.36879 24.76582 28.76146 29.05415 Alpha virt. eigenvalues -- 29.09803 29.09985 29.14185 29.18873 38.10147 Alpha virt. eigenvalues -- 84.18532 148.14884 148.15321 148.15663 197.46195 Alpha virt. eigenvalues -- 451.22639 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929284 0.221928 -0.054258 -0.052066 -0.054298 0.237267 2 C 0.221928 4.663984 0.427905 0.434046 0.427882 -0.069050 3 H -0.054258 0.427905 0.636137 -0.022111 -0.012724 -0.003718 4 H -0.052066 0.434046 -0.022111 0.632876 -0.022060 0.003017 5 H -0.054298 0.427882 -0.012724 -0.022060 0.636481 -0.008522 6 C 0.237267 -0.069050 -0.003718 0.003017 -0.008522 4.637871 7 H -0.053237 0.003790 0.001039 0.006716 -0.000474 0.437013 8 H -0.051826 -0.005281 0.002823 0.001157 -0.000044 0.422256 9 H -0.055627 -0.009955 -0.000611 -0.000357 -0.000927 0.423209 10 C 0.237228 -0.069091 -0.008506 0.003040 -0.003736 -0.072654 11 H -0.051909 -0.005283 -0.000031 0.001160 0.002827 -0.008327 12 H -0.053174 0.003813 -0.000472 0.006729 0.001043 0.004162 13 H -0.055686 -0.009957 -0.000927 -0.000358 -0.000611 -0.004624 14 H 0.086211 -0.009806 0.003072 -0.002612 0.003063 -0.009137 15 S -0.050823 0.012163 0.001503 -0.000361 0.001485 0.004015 16 H 0.004382 -0.001070 0.000012 -0.000100 0.000012 0.000186 7 8 9 10 11 12 1 N -0.053237 -0.051826 -0.055627 0.237228 -0.051909 -0.053174 2 C 0.003790 -0.005281 -0.009955 -0.069091 -0.005283 0.003813 3 H 0.001039 0.002823 -0.000611 -0.008506 -0.000031 -0.000472 4 H 0.006716 0.001157 -0.000357 0.003040 0.001160 0.006729 5 H -0.000474 -0.000044 -0.000927 -0.003736 0.002827 0.001043 6 C 0.437013 0.422256 0.423209 -0.072654 -0.008327 0.004162 7 H 0.610155 -0.024120 -0.020999 0.004169 -0.000244 0.007902 8 H -0.024120 0.633007 -0.008274 -0.008291 -0.000928 -0.000243 9 H -0.020999 -0.008274 0.647915 -0.004612 -0.000027 0.001893 10 C 0.004169 -0.008291 -0.004612 4.637522 0.422271 0.436990 11 H -0.000244 -0.000928 -0.000027 0.422271 0.633106 -0.024091 12 H 0.007902 -0.000243 0.001893 0.436990 -0.024091 0.609857 13 H 0.001901 -0.000020 0.001354 0.423155 -0.008208 -0.021008 14 H -0.001641 0.002914 0.001248 -0.009161 0.002875 -0.001642 15 S -0.000136 0.001818 -0.000556 0.004063 0.001774 -0.000132 16 H 0.000070 0.000026 -0.000226 0.000174 0.000018 0.000068 13 14 15 16 1 N -0.055686 0.086211 -0.050823 0.004382 2 C -0.009957 -0.009806 0.012163 -0.001070 3 H -0.000927 0.003072 0.001503 0.000012 4 H -0.000358 -0.002612 -0.000361 -0.000100 5 H -0.000611 0.003063 0.001485 0.000012 6 C -0.004624 -0.009137 0.004015 0.000186 7 H 0.001901 -0.001641 -0.000136 0.000070 8 H -0.000020 0.002914 0.001818 0.000026 9 H 0.001354 0.001248 -0.000556 -0.000226 10 C 0.423155 -0.009161 0.004063 0.000174 11 H -0.008208 0.002875 0.001774 0.000018 12 H -0.021008 -0.001642 -0.000132 0.000068 13 H 0.647925 0.001227 -0.000540 -0.000225 14 H 0.001227 0.496176 0.294048 -0.003660 15 S -0.000540 0.294048 15.658406 0.343836 16 H -0.000225 -0.003660 0.343836 0.600182 Mulliken charges: 1 1 N -0.183395 2 C -0.016016 3 H 0.030867 4 H 0.011285 5 H 0.030603 6 C 0.007036 7 H 0.028099 8 H 0.035027 9 H 0.026553 10 C 0.007440 11 H 0.035015 12 H 0.028306 13 H 0.026605 14 H 0.146823 15 S -0.270564 16 H 0.056316 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183395 2 C 0.056739 6 C 0.096715 10 C 0.097366 15 S -0.067425 APT charges: 1 1 N -0.730218 2 C 0.320283 3 H -0.008892 4 H -0.080936 5 H -0.008965 6 C 0.325515 7 H -0.083705 8 H -0.007879 9 H -0.013107 10 C 0.325606 11 H -0.007933 12 H -0.083765 13 H -0.013091 14 H 0.361699 15 S -0.326764 16 H 0.032152 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730218 2 C 0.221490 6 C 0.220823 10 C 0.220818 15 S 0.067088 Electronic spatial extent (au): = 929.4598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6736 Y= -0.8315 Z= 0.0035 Tot= 2.7999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8849 YY= -39.8778 ZZ= -43.0008 XY= -2.7119 XZ= 0.0172 YZ= -0.0198 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6304 YY= 3.3767 ZZ= 0.2537 XY= -2.7119 XZ= 0.0172 YZ= -0.0198 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1572 YYY= -1.7385 ZZZ= -0.0177 XYY= 1.6764 XXY= -8.2626 XXZ= 0.0517 XZZ= -6.1629 YZZ= 0.0039 YYZ= -0.0047 XYZ= -0.0497 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8333 YYYY= -220.3642 ZZZZ= -219.9079 XXXY= -48.2656 XXXZ= 0.0538 YYYX= -27.0190 YYYZ= -0.0208 ZZZX= -0.1187 ZZZY= -0.0057 XXYY= -179.4381 XXZZ= -198.1616 YYZZ= -74.1355 XXYZ= -0.1239 YYXZ= -0.0318 ZZXY= -8.6323 N-N= 2.356415516848D+02 E-N=-1.825770974071D+03 KE= 5.723939338415D+02 Exact polarizability: 90.691 0.787 74.234 0.007 0.007 75.397 Approx polarizability: 117.865 -0.313 106.405 0.012 -0.020 103.033 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000500 -0.000000188 0.000000108 2 6 0.000000091 -0.000000110 0.000000170 3 1 -0.000000156 -0.000000093 -0.000000298 4 1 0.000000122 0.000000050 -0.000000017 5 1 -0.000000055 -0.000000037 0.000000199 6 6 -0.000000061 0.000000276 -0.000000182 7 1 0.000000150 -0.000000040 0.000000022 8 1 -0.000000167 -0.000000140 -0.000000219 9 1 -0.000000086 0.000000125 0.000000047 10 6 0.000000509 0.000000087 0.000000345 11 1 -0.000000044 -0.000000119 0.000000202 12 1 0.000000268 -0.000000048 -0.000000058 13 1 -0.000000061 0.000000192 -0.000000021 14 1 0.000000124 -0.000000187 0.000000071 15 16 0.000002198 -0.000010853 -0.000000041 16 1 -0.000002332 0.000011085 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011085 RMS 0.000002293 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 1 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6526400347 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6415516902 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.42D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 -0.000125 Rot= 1.000000 -0.000024 -0.000008 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016612885 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68618563D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.75D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.62D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.90D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20063 -10.20062 -10.20061 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93967 Alpha occ. eigenvalues -- -0.72146 -0.72137 -0.71536 -0.60715 -0.48920 Alpha occ. eigenvalues -- -0.48373 -0.48348 -0.41745 -0.40990 -0.40927 Alpha occ. eigenvalues -- -0.38492 -0.37932 -0.37922 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05433 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08302 0.08847 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10615 0.10811 0.11462 0.12243 0.12463 Alpha virt. eigenvalues -- 0.13903 0.14109 0.16267 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17496 0.18314 0.19543 0.19616 0.19752 Alpha virt. eigenvalues -- 0.19828 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23230 0.24274 0.24860 0.25258 0.25610 Alpha virt. eigenvalues -- 0.26194 0.26525 0.26607 0.26636 0.27257 Alpha virt. eigenvalues -- 0.28086 0.28644 0.28726 0.28758 0.29515 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31212 0.32433 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34359 0.34397 0.35680 Alpha virt. eigenvalues -- 0.35799 0.36492 0.36866 0.37174 0.37340 Alpha virt. eigenvalues -- 0.38220 0.38888 0.38894 0.40233 0.41344 Alpha virt. eigenvalues -- 0.42184 0.42989 0.43034 0.44203 0.44654 Alpha virt. eigenvalues -- 0.44801 0.46075 0.46103 0.47095 0.47616 Alpha virt. eigenvalues -- 0.48050 0.48693 0.49198 0.49883 0.49892 Alpha virt. eigenvalues -- 0.50963 0.52642 0.53930 0.54638 0.55566 Alpha virt. eigenvalues -- 0.55780 0.56292 0.56870 0.57601 0.58191 Alpha virt. eigenvalues -- 0.59768 0.59861 0.60202 0.61201 0.63765 Alpha virt. eigenvalues -- 0.64417 0.64641 0.65120 0.67448 0.67575 Alpha virt. eigenvalues -- 0.67955 0.73411 0.73664 0.74550 0.75035 Alpha virt. eigenvalues -- 0.76833 0.78268 0.78685 0.79447 0.81233 Alpha virt. eigenvalues -- 0.81899 0.82920 0.83214 0.84267 0.87191 Alpha virt. eigenvalues -- 0.87711 0.88219 0.88338 0.88903 0.91485 Alpha virt. eigenvalues -- 0.92778 0.93335 0.93375 0.96487 0.97385 Alpha virt. eigenvalues -- 0.99229 0.99307 1.00747 1.01091 1.02730 Alpha virt. eigenvalues -- 1.03026 1.03983 1.04657 1.04828 1.05937 Alpha virt. eigenvalues -- 1.06617 1.08890 1.09457 1.09848 1.10502 Alpha virt. eigenvalues -- 1.11213 1.12302 1.12913 1.12999 1.14225 Alpha virt. eigenvalues -- 1.15964 1.16125 1.17707 1.18744 1.19121 Alpha virt. eigenvalues -- 1.21192 1.23617 1.23749 1.24721 1.24803 Alpha virt. eigenvalues -- 1.25456 1.26047 1.26632 1.29941 1.31675 Alpha virt. eigenvalues -- 1.32261 1.32277 1.32915 1.36155 1.37584 Alpha virt. eigenvalues -- 1.37912 1.38336 1.40563 1.42125 1.44178 Alpha virt. eigenvalues -- 1.44299 1.45692 1.45842 1.47259 1.47944 Alpha virt. eigenvalues -- 1.49403 1.49845 1.50244 1.56903 1.57531 Alpha virt. eigenvalues -- 1.58775 1.59964 1.60982 1.61370 1.65523 Alpha virt. eigenvalues -- 1.66233 1.67802 1.73398 1.75783 1.80066 Alpha virt. eigenvalues -- 1.80397 1.83669 1.84180 1.84482 1.88751 Alpha virt. eigenvalues -- 1.89347 1.89828 1.94995 1.98656 1.99050 Alpha virt. eigenvalues -- 2.00178 2.03430 2.04061 2.04275 2.05703 Alpha virt. eigenvalues -- 2.06758 2.07789 2.09476 2.09926 2.13872 Alpha virt. eigenvalues -- 2.14770 2.14965 2.16219 2.16576 2.17017 Alpha virt. eigenvalues -- 2.17847 2.20406 2.20825 2.22356 2.23583 Alpha virt. eigenvalues -- 2.24207 2.26045 2.26118 2.27475 2.29414 Alpha virt. eigenvalues -- 2.30027 2.31727 2.33495 2.34070 2.34449 Alpha virt. eigenvalues -- 2.37161 2.37912 2.38572 2.40561 2.42909 Alpha virt. eigenvalues -- 2.44028 2.47478 2.48432 2.51318 2.52817 Alpha virt. eigenvalues -- 2.52830 2.54420 2.54614 2.55216 2.56132 Alpha virt. eigenvalues -- 2.56751 2.57447 2.58675 2.60984 2.62243 Alpha virt. eigenvalues -- 2.66728 2.68354 2.68400 2.69339 2.70228 Alpha virt. eigenvalues -- 2.70558 2.71168 2.71274 2.73777 2.76915 Alpha virt. eigenvalues -- 2.77731 2.79550 2.81096 2.82288 2.83596 Alpha virt. eigenvalues -- 2.84479 2.87742 2.87790 2.87972 2.90074 Alpha virt. eigenvalues -- 2.90104 2.91938 2.92608 2.93073 2.94306 Alpha virt. eigenvalues -- 2.95728 2.96197 2.96563 2.99051 2.99444 Alpha virt. eigenvalues -- 3.01104 3.01561 3.02030 3.02798 3.04352 Alpha virt. eigenvalues -- 3.05444 3.06706 3.06949 3.07509 3.09829 Alpha virt. eigenvalues -- 3.12697 3.15596 3.16754 3.17834 3.18434 Alpha virt. eigenvalues -- 3.19494 3.20538 3.24699 3.25126 3.26731 Alpha virt. eigenvalues -- 3.27780 3.30965 3.31579 3.32633 3.33106 Alpha virt. eigenvalues -- 3.33118 3.35242 3.36235 3.38706 3.40100 Alpha virt. eigenvalues -- 3.40408 3.41796 3.44918 3.45148 3.46251 Alpha virt. eigenvalues -- 3.47140 3.49725 3.50215 3.55140 3.55153 Alpha virt. eigenvalues -- 3.55462 3.55700 3.58278 3.58979 3.62452 Alpha virt. eigenvalues -- 3.62714 3.66598 3.67319 3.67482 3.69626 Alpha virt. eigenvalues -- 3.74976 3.75159 3.76430 3.76765 3.81319 Alpha virt. eigenvalues -- 3.81739 3.82198 3.90698 3.90989 3.91056 Alpha virt. eigenvalues -- 3.95245 3.95850 3.96563 3.97036 3.98009 Alpha virt. eigenvalues -- 3.99939 4.01604 4.03034 4.03800 4.07599 Alpha virt. eigenvalues -- 4.09030 4.09048 4.14046 4.14169 4.21059 Alpha virt. eigenvalues -- 4.21390 4.24924 4.25789 4.29461 4.37165 Alpha virt. eigenvalues -- 4.42496 4.44125 4.48041 4.48621 4.53607 Alpha virt. eigenvalues -- 4.60467 4.81691 4.83098 4.90571 5.10903 Alpha virt. eigenvalues -- 5.11296 5.15634 5.18489 5.28547 5.28756 Alpha virt. eigenvalues -- 5.46268 5.46536 5.52494 5.52590 5.57483 Alpha virt. eigenvalues -- 5.58762 5.69129 5.69292 5.72531 5.73118 Alpha virt. eigenvalues -- 5.76936 5.77429 5.77868 5.77892 5.79576 Alpha virt. eigenvalues -- 5.81840 5.82349 5.83430 5.83595 5.84066 Alpha virt. eigenvalues -- 5.85789 5.87535 5.90524 5.90758 5.90789 Alpha virt. eigenvalues -- 5.92866 5.93004 5.93317 5.94361 5.95074 Alpha virt. eigenvalues -- 5.99753 5.99867 6.05275 6.05748 6.06081 Alpha virt. eigenvalues -- 6.06561 6.06667 6.13360 6.14357 6.17230 Alpha virt. eigenvalues -- 6.21288 6.23110 6.23767 6.23805 6.26410 Alpha virt. eigenvalues -- 6.27004 6.28008 6.30299 6.30613 6.32309 Alpha virt. eigenvalues -- 6.33589 6.35479 6.35611 6.36748 6.38197 Alpha virt. eigenvalues -- 6.38693 6.39204 6.43315 6.45975 6.46664 Alpha virt. eigenvalues -- 6.47613 6.47966 6.50205 6.51087 6.52327 Alpha virt. eigenvalues -- 6.55402 6.55848 6.59814 6.64601 6.65311 Alpha virt. eigenvalues -- 6.68609 6.68780 6.69606 6.70375 6.75030 Alpha virt. eigenvalues -- 6.75440 6.76646 6.80019 6.80529 6.82730 Alpha virt. eigenvalues -- 6.83090 6.85123 6.87528 6.88081 6.94224 Alpha virt. eigenvalues -- 6.99947 7.01223 7.01801 7.05747 7.06109 Alpha virt. eigenvalues -- 7.08623 7.16539 7.17501 7.22101 7.24505 Alpha virt. eigenvalues -- 7.25732 7.36568 7.37102 7.37409 7.38090 Alpha virt. eigenvalues -- 7.39779 7.40178 7.40268 7.42401 7.43576 Alpha virt. eigenvalues -- 7.43964 7.48363 7.48562 7.48639 7.49872 Alpha virt. eigenvalues -- 7.50134 7.50429 7.50541 7.57264 7.57351 Alpha virt. eigenvalues -- 7.63410 7.66416 7.66645 7.68746 7.72621 Alpha virt. eigenvalues -- 7.73434 7.73956 7.75610 7.78256 7.80064 Alpha virt. eigenvalues -- 7.80338 7.81586 7.82462 7.85004 7.86044 Alpha virt. eigenvalues -- 7.86169 7.95367 7.96358 7.97044 7.98716 Alpha virt. eigenvalues -- 7.98815 7.99438 8.02049 8.03408 8.04192 Alpha virt. eigenvalues -- 8.05417 8.05773 8.07823 8.09387 8.13481 Alpha virt. eigenvalues -- 8.13553 8.14230 8.14660 8.17047 8.18687 Alpha virt. eigenvalues -- 8.19301 8.19327 8.22259 8.22414 8.23657 Alpha virt. eigenvalues -- 8.23784 8.26924 8.33798 8.36423 8.36604 Alpha virt. eigenvalues -- 8.38940 8.39642 8.40312 8.41335 8.41824 Alpha virt. eigenvalues -- 8.44969 8.45750 8.48039 8.48408 8.49448 Alpha virt. eigenvalues -- 8.49654 8.51446 8.51807 8.52169 8.52798 Alpha virt. eigenvalues -- 8.54324 8.57987 8.58884 8.58937 8.60551 Alpha virt. eigenvalues -- 8.60610 8.63798 8.66982 8.67664 8.71049 Alpha virt. eigenvalues -- 8.73463 8.79468 8.85580 8.85839 8.87874 Alpha virt. eigenvalues -- 8.89580 8.89820 8.90650 8.91557 8.91862 Alpha virt. eigenvalues -- 8.93680 8.96758 8.98165 8.98394 9.00653 Alpha virt. eigenvalues -- 9.01932 9.03651 9.05571 9.06082 9.07402 Alpha virt. eigenvalues -- 9.08933 9.13366 9.13562 9.13638 9.16692 Alpha virt. eigenvalues -- 9.17070 9.23303 9.31585 9.42940 9.43540 Alpha virt. eigenvalues -- 9.48853 9.67727 9.72906 9.73485 9.76994 Alpha virt. eigenvalues -- 9.79370 9.79481 9.81266 9.83841 9.84668 Alpha virt. eigenvalues -- 9.85348 9.88381 9.88653 9.88703 9.90423 Alpha virt. eigenvalues -- 9.91129 9.93495 9.94853 9.95268 10.12124 Alpha virt. eigenvalues -- 10.12588 10.13095 10.22545 10.22588 10.25982 Alpha virt. eigenvalues -- 10.27885 10.27920 10.32763 10.40841 10.42972 Alpha virt. eigenvalues -- 10.44887 10.45999 10.58316 10.58687 10.62320 Alpha virt. eigenvalues -- 10.62424 10.68567 10.71189 10.78012 11.01351 Alpha virt. eigenvalues -- 11.35795 11.35855 12.09023 12.29648 12.33118 Alpha virt. eigenvalues -- 12.33833 12.35112 12.35555 12.44276 13.29097 Alpha virt. eigenvalues -- 13.36605 13.36879 24.76582 28.76146 29.05415 Alpha virt. eigenvalues -- 29.09803 29.09985 29.14185 29.18873 38.10147 Alpha virt. eigenvalues -- 84.18532 148.14884 148.15321 148.15663 197.46195 Alpha virt. eigenvalues -- 451.22639 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929284 0.221928 -0.054298 -0.052066 -0.054258 0.237228 2 C 0.221928 4.663984 0.427882 0.434046 0.427905 -0.069091 3 H -0.054298 0.427882 0.636481 -0.022060 -0.012724 -0.003736 4 H -0.052066 0.434046 -0.022060 0.632876 -0.022111 0.003040 5 H -0.054258 0.427905 -0.012724 -0.022111 0.636137 -0.008506 6 C 0.237228 -0.069091 -0.003736 0.003040 -0.008506 4.637522 7 H -0.053174 0.003813 0.001043 0.006729 -0.000472 0.436990 8 H -0.051909 -0.005283 0.002827 0.001160 -0.000031 0.422271 9 H -0.055686 -0.009957 -0.000611 -0.000358 -0.000927 0.423155 10 C 0.237267 -0.069050 -0.008522 0.003017 -0.003718 -0.072654 11 H -0.051826 -0.005281 -0.000044 0.001157 0.002823 -0.008291 12 H -0.053237 0.003790 -0.000474 0.006716 0.001039 0.004169 13 H -0.055627 -0.009955 -0.000927 -0.000357 -0.000611 -0.004612 14 H 0.086211 -0.009806 0.003063 -0.002612 0.003072 -0.009161 15 S -0.050823 0.012163 0.001485 -0.000361 0.001503 0.004063 16 H 0.004382 -0.001070 0.000012 -0.000100 0.000012 0.000174 7 8 9 10 11 12 1 N -0.053174 -0.051909 -0.055686 0.237267 -0.051826 -0.053237 2 C 0.003813 -0.005283 -0.009957 -0.069050 -0.005281 0.003790 3 H 0.001043 0.002827 -0.000611 -0.008522 -0.000044 -0.000474 4 H 0.006729 0.001160 -0.000358 0.003017 0.001157 0.006716 5 H -0.000472 -0.000031 -0.000927 -0.003718 0.002823 0.001039 6 C 0.436990 0.422271 0.423155 -0.072654 -0.008291 0.004169 7 H 0.609857 -0.024091 -0.021008 0.004162 -0.000243 0.007902 8 H -0.024091 0.633106 -0.008208 -0.008327 -0.000928 -0.000244 9 H -0.021008 -0.008208 0.647925 -0.004624 -0.000020 0.001901 10 C 0.004162 -0.008327 -0.004624 4.637871 0.422256 0.437013 11 H -0.000243 -0.000928 -0.000020 0.422256 0.633007 -0.024120 12 H 0.007902 -0.000244 0.001901 0.437013 -0.024120 0.610155 13 H 0.001893 -0.000027 0.001354 0.423209 -0.008274 -0.020999 14 H -0.001642 0.002875 0.001227 -0.009137 0.002914 -0.001641 15 S -0.000132 0.001774 -0.000540 0.004015 0.001818 -0.000136 16 H 0.000068 0.000018 -0.000225 0.000186 0.000026 0.000070 13 14 15 16 1 N -0.055627 0.086211 -0.050823 0.004382 2 C -0.009955 -0.009806 0.012163 -0.001070 3 H -0.000927 0.003063 0.001485 0.000012 4 H -0.000357 -0.002612 -0.000361 -0.000100 5 H -0.000611 0.003072 0.001503 0.000012 6 C -0.004612 -0.009161 0.004063 0.000174 7 H 0.001893 -0.001642 -0.000132 0.000068 8 H -0.000027 0.002875 0.001774 0.000018 9 H 0.001354 0.001227 -0.000540 -0.000225 10 C 0.423209 -0.009137 0.004015 0.000186 11 H -0.008274 0.002914 0.001818 0.000026 12 H -0.020999 -0.001641 -0.000136 0.000070 13 H 0.647915 0.001248 -0.000556 -0.000226 14 H 0.001248 0.496176 0.294048 -0.003660 15 S -0.000556 0.294048 15.658406 0.343836 16 H -0.000226 -0.003660 0.343836 0.600182 Mulliken charges: 1 1 N -0.183395 2 C -0.016016 3 H 0.030603 4 H 0.011285 5 H 0.030867 6 C 0.007440 7 H 0.028306 8 H 0.035015 9 H 0.026605 10 C 0.007036 11 H 0.035027 12 H 0.028099 13 H 0.026553 14 H 0.146823 15 S -0.270564 16 H 0.056316 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183395 2 C 0.056739 6 C 0.097366 10 C 0.096715 15 S -0.067425 APT charges: 1 1 N -0.730218 2 C 0.320283 3 H -0.008965 4 H -0.080936 5 H -0.008892 6 C 0.325606 7 H -0.083765 8 H -0.007933 9 H -0.013091 10 C 0.325515 11 H -0.007879 12 H -0.083705 13 H -0.013107 14 H 0.361699 15 S -0.326764 16 H 0.032152 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730218 2 C 0.221490 6 C 0.220818 10 C 0.220823 15 S 0.067088 Electronic spatial extent (au): = 929.4598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6736 Y= -0.8315 Z= -0.0035 Tot= 2.7999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8849 YY= -39.8778 ZZ= -43.0008 XY= -2.7119 XZ= -0.0172 YZ= 0.0198 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6304 YY= 3.3767 ZZ= 0.2537 XY= -2.7119 XZ= -0.0172 YZ= 0.0198 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1572 YYY= -1.7385 ZZZ= 0.0177 XYY= 1.6764 XXY= -8.2626 XXZ= -0.0517 XZZ= -6.1629 YZZ= 0.0039 YYZ= 0.0047 XYZ= 0.0497 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8333 YYYY= -220.3642 ZZZZ= -219.9079 XXXY= -48.2656 XXXZ= -0.0538 YYYX= -27.0190 YYYZ= 0.0208 ZZZX= 0.1187 ZZZY= 0.0057 XXYY= -179.4381 XXZZ= -198.1616 YYZZ= -74.1355 XXYZ= 0.1239 YYXZ= 0.0318 ZZXY= -8.6323 N-N= 2.356415516902D+02 E-N=-1.825770974081D+03 KE= 5.723939338415D+02 Exact polarizability: 90.691 0.787 74.234 -0.007 -0.007 75.397 Approx polarizability: 117.865 -0.313 106.405 -0.012 0.020 103.033 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000500 -0.000000188 -0.000000108 2 6 0.000000091 -0.000000110 -0.000000170 3 1 -0.000000055 -0.000000037 -0.000000199 4 1 0.000000122 0.000000050 0.000000017 5 1 -0.000000156 -0.000000093 0.000000298 6 6 0.000000509 0.000000087 -0.000000345 7 1 0.000000268 -0.000000048 0.000000058 8 1 -0.000000044 -0.000000119 -0.000000202 9 1 -0.000000061 0.000000192 0.000000021 10 6 -0.000000061 0.000000276 0.000000182 11 1 -0.000000167 -0.000000140 0.000000219 12 1 0.000000150 -0.000000040 -0.000000022 13 1 -0.000000086 0.000000125 -0.000000047 14 1 0.000000124 -0.000000187 -0.000000071 15 16 0.000002198 -0.000010854 0.000000041 16 1 -0.000002332 0.000011085 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011085 RMS 0.000002293 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 1 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6511540832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6400658041 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.42D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= -0.000031 0.000013 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000026 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016612880 A.U. after 5 cycles NFock= 5 Conv=0.82D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68981133D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.38D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.59D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.38D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.61D-09 9.77D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.62D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.91D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83014 -14.33159 -10.20063 -10.20063 -10.20062 Alpha occ. eigenvalues -- -7.91268 -5.87552 -5.87245 -5.86774 -0.93968 Alpha occ. eigenvalues -- -0.72146 -0.72137 -0.71536 -0.60716 -0.48920 Alpha occ. eigenvalues -- -0.48374 -0.48348 -0.41744 -0.40990 -0.40929 Alpha occ. eigenvalues -- -0.38492 -0.37932 -0.37922 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23658 Alpha virt. eigenvalues -- -0.01288 0.01026 0.01502 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04155 0.04407 0.04801 0.05433 0.05918 Alpha virt. eigenvalues -- 0.06215 0.08301 0.08848 0.08926 0.10096 Alpha virt. eigenvalues -- 0.10614 0.10811 0.11463 0.12243 0.12463 Alpha virt. eigenvalues -- 0.13904 0.14106 0.16269 0.16637 0.16932 Alpha virt. eigenvalues -- 0.17496 0.18315 0.19540 0.19615 0.19752 Alpha virt. eigenvalues -- 0.19829 0.20391 0.20967 0.21987 0.22766 Alpha virt. eigenvalues -- 0.23233 0.24271 0.24860 0.25259 0.25615 Alpha virt. eigenvalues -- 0.26193 0.26525 0.26609 0.26626 0.27259 Alpha virt. eigenvalues -- 0.28083 0.28643 0.28726 0.28760 0.29514 Alpha virt. eigenvalues -- 0.29688 0.30080 0.31206 0.32433 0.32920 Alpha virt. eigenvalues -- 0.33401 0.33624 0.34363 0.34394 0.35684 Alpha virt. eigenvalues -- 0.35798 0.36492 0.36865 0.37175 0.37341 Alpha virt. eigenvalues -- 0.38223 0.38891 0.38891 0.40233 0.41342 Alpha virt. eigenvalues -- 0.42183 0.42991 0.43031 0.44200 0.44664 Alpha virt. eigenvalues -- 0.44801 0.46071 0.46104 0.47102 0.47617 Alpha virt. eigenvalues -- 0.48048 0.48693 0.49199 0.49881 0.49887 Alpha virt. eigenvalues -- 0.50960 0.52646 0.53939 0.54634 0.55565 Alpha virt. eigenvalues -- 0.55782 0.56297 0.56865 0.57594 0.58199 Alpha virt. eigenvalues -- 0.59765 0.59861 0.60196 0.61196 0.63766 Alpha virt. eigenvalues -- 0.64429 0.64634 0.65120 0.67450 0.67583 Alpha virt. eigenvalues -- 0.67954 0.73424 0.73665 0.74549 0.75034 Alpha virt. eigenvalues -- 0.76819 0.78271 0.78683 0.79457 0.81233 Alpha virt. eigenvalues -- 0.81904 0.82914 0.83195 0.84282 0.87181 Alpha virt. eigenvalues -- 0.87715 0.88221 0.88334 0.88902 0.91490 Alpha virt. eigenvalues -- 0.92790 0.93334 0.93363 0.96490 0.97389 Alpha virt. eigenvalues -- 0.99235 0.99296 1.00749 1.01103 1.02722 Alpha virt. eigenvalues -- 1.03028 1.03981 1.04657 1.04820 1.05937 Alpha virt. eigenvalues -- 1.06611 1.08890 1.09467 1.09847 1.10505 Alpha virt. eigenvalues -- 1.11213 1.12292 1.12923 1.13004 1.14226 Alpha virt. eigenvalues -- 1.15964 1.16127 1.17706 1.18752 1.19118 Alpha virt. eigenvalues -- 1.21185 1.23620 1.23751 1.24720 1.24793 Alpha virt. eigenvalues -- 1.25452 1.26048 1.26629 1.29929 1.31679 Alpha virt. eigenvalues -- 1.32267 1.32268 1.32926 1.36157 1.37585 Alpha virt. eigenvalues -- 1.37916 1.38337 1.40570 1.42142 1.44179 Alpha virt. eigenvalues -- 1.44291 1.45710 1.45837 1.47269 1.47947 Alpha virt. eigenvalues -- 1.49388 1.49829 1.50226 1.56923 1.57559 Alpha virt. eigenvalues -- 1.58770 1.59964 1.60980 1.61357 1.65531 Alpha virt. eigenvalues -- 1.66209 1.67801 1.73399 1.75767 1.80065 Alpha virt. eigenvalues -- 1.80399 1.83659 1.84179 1.84482 1.88747 Alpha virt. eigenvalues -- 1.89361 1.89822 1.94996 1.98658 1.99047 Alpha virt. eigenvalues -- 2.00178 2.03430 2.04056 2.04276 2.05700 Alpha virt. eigenvalues -- 2.06775 2.07797 2.09483 2.09932 2.13882 Alpha virt. eigenvalues -- 2.14771 2.14968 2.16218 2.16573 2.17019 Alpha virt. eigenvalues -- 2.17849 2.20408 2.20837 2.22351 2.23588 Alpha virt. eigenvalues -- 2.24205 2.26033 2.26122 2.27445 2.29417 Alpha virt. eigenvalues -- 2.30028 2.31728 2.33499 2.34066 2.34446 Alpha virt. eigenvalues -- 2.37152 2.37905 2.38590 2.40550 2.42922 Alpha virt. eigenvalues -- 2.44029 2.47476 2.48427 2.51325 2.52815 Alpha virt. eigenvalues -- 2.52825 2.54422 2.54616 2.55201 2.56133 Alpha virt. eigenvalues -- 2.56779 2.57449 2.58679 2.60974 2.62234 Alpha virt. eigenvalues -- 2.66734 2.68356 2.68403 2.69331 2.70213 Alpha virt. eigenvalues -- 2.70553 2.71171 2.71266 2.73771 2.76919 Alpha virt. eigenvalues -- 2.77728 2.79562 2.81110 2.82282 2.83606 Alpha virt. eigenvalues -- 2.84478 2.87762 2.87781 2.87975 2.90086 Alpha virt. eigenvalues -- 2.90116 2.91941 2.92605 2.93059 2.94277 Alpha virt. eigenvalues -- 2.95725 2.96197 2.96567 2.99052 2.99444 Alpha virt. eigenvalues -- 3.01104 3.01570 3.02028 3.02780 3.04348 Alpha virt. eigenvalues -- 3.05454 3.06705 3.06949 3.07509 3.09818 Alpha virt. eigenvalues -- 3.12698 3.15599 3.16774 3.17824 3.18430 Alpha virt. eigenvalues -- 3.19496 3.20532 3.24691 3.25124 3.26748 Alpha virt. eigenvalues -- 3.27795 3.30959 3.31580 3.32637 3.33105 Alpha virt. eigenvalues -- 3.33135 3.35236 3.36223 3.38717 3.40097 Alpha virt. eigenvalues -- 3.40408 3.41798 3.44917 3.45138 3.46243 Alpha virt. eigenvalues -- 3.47157 3.49716 3.50252 3.55144 3.55154 Alpha virt. eigenvalues -- 3.55459 3.55709 3.58279 3.58991 3.62429 Alpha virt. eigenvalues -- 3.62710 3.66608 3.67299 3.67464 3.69636 Alpha virt. eigenvalues -- 3.74993 3.75172 3.76426 3.76747 3.81305 Alpha virt. eigenvalues -- 3.81741 3.82197 3.90699 3.90994 3.91050 Alpha virt. eigenvalues -- 3.95235 3.95847 3.96563 3.97044 3.98015 Alpha virt. eigenvalues -- 3.99937 4.01583 4.03040 4.03792 4.07607 Alpha virt. eigenvalues -- 4.09034 4.09045 4.14059 4.14168 4.21100 Alpha virt. eigenvalues -- 4.21385 4.24923 4.25792 4.29440 4.37194 Alpha virt. eigenvalues -- 4.42490 4.44109 4.48046 4.48619 4.53604 Alpha virt. eigenvalues -- 4.60470 4.81689 4.83082 4.90580 5.10904 Alpha virt. eigenvalues -- 5.11293 5.15632 5.18490 5.28545 5.28754 Alpha virt. eigenvalues -- 5.46268 5.46533 5.52497 5.52586 5.57482 Alpha virt. eigenvalues -- 5.58772 5.69132 5.69288 5.72531 5.73120 Alpha virt. eigenvalues -- 5.76938 5.77431 5.77865 5.77888 5.79576 Alpha virt. eigenvalues -- 5.81842 5.82349 5.83431 5.83593 5.84068 Alpha virt. eigenvalues -- 5.85786 5.87534 5.90524 5.90756 5.90786 Alpha virt. eigenvalues -- 5.92868 5.93005 5.93312 5.94361 5.95073 Alpha virt. eigenvalues -- 5.99755 5.99867 6.05273 6.05749 6.06083 Alpha virt. eigenvalues -- 6.06560 6.06661 6.13358 6.14354 6.17231 Alpha virt. eigenvalues -- 6.21283 6.23110 6.23765 6.23806 6.26408 Alpha virt. eigenvalues -- 6.27006 6.28015 6.30295 6.30610 6.32309 Alpha virt. eigenvalues -- 6.33592 6.35478 6.35612 6.36745 6.38201 Alpha virt. eigenvalues -- 6.38692 6.39206 6.43312 6.45975 6.46662 Alpha virt. eigenvalues -- 6.47614 6.47957 6.50204 6.51087 6.52326 Alpha virt. eigenvalues -- 6.55400 6.55847 6.59817 6.64606 6.65316 Alpha virt. eigenvalues -- 6.68606 6.68778 6.69611 6.70371 6.75030 Alpha virt. eigenvalues -- 6.75450 6.76637 6.80026 6.80527 6.82731 Alpha virt. eigenvalues -- 6.83085 6.85134 6.87533 6.88083 6.94239 Alpha virt. eigenvalues -- 6.99951 7.01218 7.01806 7.05746 7.06120 Alpha virt. eigenvalues -- 7.08623 7.16539 7.17505 7.22103 7.24502 Alpha virt. eigenvalues -- 7.25751 7.36567 7.37114 7.37413 7.38073 Alpha virt. eigenvalues -- 7.39774 7.40180 7.40269 7.42411 7.43576 Alpha virt. eigenvalues -- 7.43958 7.48366 7.48567 7.48635 7.49872 Alpha virt. eigenvalues -- 7.50136 7.50425 7.50540 7.57263 7.57349 Alpha virt. eigenvalues -- 7.63417 7.66418 7.66642 7.68745 7.72626 Alpha virt. eigenvalues -- 7.73436 7.73956 7.75614 7.78255 7.80064 Alpha virt. eigenvalues -- 7.80337 7.81590 7.82450 7.85001 7.86041 Alpha virt. eigenvalues -- 7.86168 7.95369 7.96353 7.97046 7.98716 Alpha virt. eigenvalues -- 7.98807 7.99439 8.02049 8.03411 8.04204 Alpha virt. eigenvalues -- 8.05421 8.05770 8.07831 8.09377 8.13470 Alpha virt. eigenvalues -- 8.13552 8.14224 8.14657 8.17070 8.18687 Alpha virt. eigenvalues -- 8.19317 8.19329 8.22252 8.22394 8.23662 Alpha virt. eigenvalues -- 8.23773 8.26924 8.33796 8.36431 8.36601 Alpha virt. eigenvalues -- 8.38956 8.39641 8.40313 8.41335 8.41823 Alpha virt. eigenvalues -- 8.44970 8.45746 8.48039 8.48410 8.49442 Alpha virt. eigenvalues -- 8.49650 8.51447 8.51807 8.52171 8.52796 Alpha virt. eigenvalues -- 8.54323 8.57988 8.58885 8.58941 8.60554 Alpha virt. eigenvalues -- 8.60606 8.63808 8.66984 8.67654 8.71048 Alpha virt. eigenvalues -- 8.73468 8.79471 8.85584 8.85842 8.87910 Alpha virt. eigenvalues -- 8.89583 8.89818 8.90656 8.91541 8.91860 Alpha virt. eigenvalues -- 8.93684 8.96771 8.98163 8.98407 9.00647 Alpha virt. eigenvalues -- 9.01934 9.03628 9.05555 9.06067 9.07403 Alpha virt. eigenvalues -- 9.08922 9.13365 9.13559 9.13637 9.16690 Alpha virt. eigenvalues -- 9.17070 9.23299 9.31584 9.42938 9.43539 Alpha virt. eigenvalues -- 9.48851 9.67753 9.72929 9.73489 9.76967 Alpha virt. eigenvalues -- 9.79368 9.79481 9.81264 9.83850 9.84667 Alpha virt. eigenvalues -- 9.85335 9.88379 9.88649 9.88699 9.90429 Alpha virt. eigenvalues -- 9.91127 9.93498 9.94855 9.95252 10.12126 Alpha virt. eigenvalues -- 10.12592 10.13090 10.22544 10.22586 10.25984 Alpha virt. eigenvalues -- 10.27885 10.27918 10.32758 10.40846 10.42996 Alpha virt. eigenvalues -- 10.44890 10.45984 10.58317 10.58681 10.62322 Alpha virt. eigenvalues -- 10.62422 10.68566 10.71190 10.78010 11.01359 Alpha virt. eigenvalues -- 11.35794 11.35852 12.09025 12.29671 12.33090 Alpha virt. eigenvalues -- 12.33832 12.35112 12.35562 12.44283 13.29105 Alpha virt. eigenvalues -- 13.36607 13.36877 24.76588 28.76147 29.05415 Alpha virt. eigenvalues -- 29.09805 29.09983 29.14195 29.18870 38.10156 Alpha virt. eigenvalues -- 84.18539 148.14887 148.15324 148.15661 197.46204 Alpha virt. eigenvalues -- 451.22650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929208 0.222053 -0.054305 -0.052049 -0.054304 0.237210 2 C 0.222053 4.663745 0.427861 0.434037 0.427861 -0.069088 3 H -0.054305 0.427861 0.636401 -0.022084 -0.012704 -0.003741 4 H -0.052049 0.434037 -0.022084 0.632686 -0.022084 0.003031 5 H -0.054304 0.427861 -0.012704 -0.022084 0.636401 -0.008528 6 C 0.237210 -0.069088 -0.003741 0.003031 -0.008528 4.637770 7 H -0.053224 0.003818 0.001040 0.006729 -0.000475 0.437034 8 H -0.051864 -0.005278 0.002823 0.001167 -0.000039 0.422289 9 H -0.055614 -0.009949 -0.000608 -0.000357 -0.000928 0.423143 10 C 0.237210 -0.069088 -0.008528 0.003031 -0.003741 -0.072590 11 H -0.051864 -0.005278 -0.000039 0.001167 0.002823 -0.008315 12 H -0.053224 0.003818 -0.000475 0.006729 0.001040 0.004166 13 H -0.055614 -0.009949 -0.000928 -0.000357 -0.000608 -0.004617 14 H 0.086215 -0.009839 0.003068 -0.002620 0.003068 -0.009128 15 S -0.050865 0.012148 0.001480 -0.000358 0.001480 0.004061 16 H 0.004377 -0.001071 0.000012 -0.000100 0.000012 0.000183 7 8 9 10 11 12 1 N -0.053224 -0.051864 -0.055614 0.237210 -0.051864 -0.053224 2 C 0.003818 -0.005278 -0.009949 -0.069088 -0.005278 0.003818 3 H 0.001040 0.002823 -0.000608 -0.008528 -0.000039 -0.000475 4 H 0.006729 0.001167 -0.000357 0.003031 0.001167 0.006729 5 H -0.000475 -0.000039 -0.000928 -0.003741 0.002823 0.001040 6 C 0.437034 0.422289 0.423143 -0.072590 -0.008315 0.004166 7 H 0.610033 -0.024101 -0.021013 0.004166 -0.000244 0.007902 8 H -0.024101 0.633085 -0.008225 -0.008315 -0.000928 -0.000244 9 H -0.021013 -0.008225 0.647846 -0.004617 -0.000026 0.001896 10 C 0.004166 -0.008315 -0.004617 4.637770 0.422289 0.437034 11 H -0.000244 -0.000928 -0.000026 0.422289 0.633085 -0.024101 12 H 0.007902 -0.000244 0.001896 0.437034 -0.024101 0.610033 13 H 0.001896 -0.000026 0.001351 0.423143 -0.008225 -0.021013 14 H -0.001641 0.002893 0.001254 -0.009128 0.002893 -0.001641 15 S -0.000133 0.001799 -0.000545 0.004061 0.001799 -0.000133 16 H 0.000069 0.000022 -0.000228 0.000183 0.000022 0.000069 13 14 15 16 1 N -0.055614 0.086215 -0.050865 0.004377 2 C -0.009949 -0.009839 0.012148 -0.001071 3 H -0.000928 0.003068 0.001480 0.000012 4 H -0.000357 -0.002620 -0.000358 -0.000100 5 H -0.000608 0.003068 0.001480 0.000012 6 C -0.004617 -0.009128 0.004061 0.000183 7 H 0.001896 -0.001641 -0.000133 0.000069 8 H -0.000026 0.002893 0.001799 0.000022 9 H 0.001351 0.001254 -0.000545 -0.000228 10 C 0.423143 -0.009128 0.004061 0.000183 11 H -0.008225 0.002893 0.001799 0.000022 12 H -0.021013 -0.001641 -0.000133 0.000069 13 H 0.647846 0.001254 -0.000545 -0.000228 14 H 0.001254 0.496173 0.294056 -0.003663 15 S -0.000545 0.294056 15.658366 0.343817 16 H -0.000228 -0.003663 0.343817 0.600209 Mulliken charges: 1 1 N -0.183345 2 C -0.015802 3 H 0.030726 4 H 0.011433 5 H 0.030726 6 C 0.007121 7 H 0.028144 8 H 0.034942 9 H 0.026618 10 C 0.007121 11 H 0.034942 12 H 0.028144 13 H 0.026618 14 H 0.146785 15 S -0.270487 16 H 0.056314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183345 2 C 0.057083 6 C 0.096824 10 C 0.096824 15 S -0.067387 APT charges: 1 1 N -0.730243 2 C 0.320380 3 H -0.008951 4 H -0.080979 5 H -0.008951 6 C 0.325524 7 H -0.083713 8 H -0.007904 9 H -0.013084 10 C 0.325524 11 H -0.007904 12 H -0.083713 13 H -0.013084 14 H 0.361751 15 S -0.326788 16 H 0.032134 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730243 2 C 0.221499 6 C 0.220823 10 C 0.220823 15 S 0.067098 Electronic spatial extent (au): = 929.4673 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6747 Y= -0.8309 Z= 0.0000 Tot= 2.8008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8908 YY= -39.8754 ZZ= -43.0008 XY= -2.7124 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6351 YY= 3.3803 ZZ= 0.2549 XY= -2.7124 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1828 YYY= -1.7303 ZZZ= 0.0000 XYY= 1.6838 XXY= -8.2530 XXZ= 0.0000 XZZ= -6.1639 YZZ= 0.0083 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.9661 YYYY= -220.3502 ZZZZ= -219.9056 XXXY= -48.0759 XXXZ= 0.0000 YYYX= -26.8756 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.4277 XXZZ= -198.1688 YYZZ= -74.1288 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.5809 N-N= 2.356400658041D+02 E-N=-1.825767986088D+03 KE= 5.723939558405D+02 Exact polarizability: 90.690 0.779 74.233 0.000 0.000 75.398 Approx polarizability: 117.863 -0.315 106.407 0.000 0.000 103.033 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000676 -0.000001299 0.000000000 2 6 0.000001684 -0.000000698 0.000000000 3 1 0.000000096 -0.000000192 -0.000000161 4 1 0.000000596 0.000000141 0.000000000 5 1 0.000000096 -0.000000192 0.000000161 6 6 -0.000000684 -0.000000081 -0.000000270 7 1 0.000000467 0.000000083 0.000000030 8 1 -0.000000164 -0.000000298 -0.000000151 9 1 -0.000000401 0.000000566 0.000000013 10 6 -0.000000684 -0.000000081 0.000000270 11 1 -0.000000164 -0.000000298 0.000000151 12 1 0.000000467 0.000000083 -0.000000030 13 1 -0.000000401 0.000000566 -0.000000013 14 1 0.000000311 -0.000000001 0.000000000 15 16 -0.000000725 0.000001283 0.000000000 16 1 0.000000181 0.000000419 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001684 RMS 0.000000484 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 2 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6542862227 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6431978118 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.91D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000031 -0.000013 0.000000 Rot= 1.000000 0.000000 0.000000 0.000026 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016612879 A.U. after 5 cycles NFock= 5 Conv=0.79D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68255808D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.60D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.58D-09 9.72D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.62D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.88D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20063 -10.20062 -10.20060 Alpha occ. eigenvalues -- -7.91269 -5.87553 -5.87245 -5.86775 -0.93967 Alpha occ. eigenvalues -- -0.72146 -0.72136 -0.71536 -0.60715 -0.48920 Alpha occ. eigenvalues -- -0.48373 -0.48347 -0.41746 -0.40990 -0.40926 Alpha occ. eigenvalues -- -0.38491 -0.37931 -0.37921 -0.34591 -0.24272 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01286 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04158 0.04406 0.04799 0.05433 0.05915 Alpha virt. eigenvalues -- 0.06219 0.08302 0.08846 0.08934 0.10096 Alpha virt. eigenvalues -- 0.10615 0.10812 0.11460 0.12243 0.12463 Alpha virt. eigenvalues -- 0.13902 0.14111 0.16265 0.16641 0.16936 Alpha virt. eigenvalues -- 0.17495 0.18313 0.19545 0.19616 0.19753 Alpha virt. eigenvalues -- 0.19825 0.20384 0.20976 0.21993 0.22765 Alpha virt. eigenvalues -- 0.23228 0.24276 0.24861 0.25256 0.25606 Alpha virt. eigenvalues -- 0.26194 0.26525 0.26613 0.26636 0.27256 Alpha virt. eigenvalues -- 0.28089 0.28646 0.28727 0.28756 0.29516 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31218 0.32432 0.32917 Alpha virt. eigenvalues -- 0.33400 0.33627 0.34355 0.34399 0.35677 Alpha virt. eigenvalues -- 0.35799 0.36492 0.36867 0.37174 0.37339 Alpha virt. eigenvalues -- 0.38217 0.38886 0.38896 0.40233 0.41346 Alpha virt. eigenvalues -- 0.42184 0.42987 0.43036 0.44206 0.44643 Alpha virt. eigenvalues -- 0.44801 0.46079 0.46101 0.47089 0.47614 Alpha virt. eigenvalues -- 0.48051 0.48692 0.49198 0.49887 0.49892 Alpha virt. eigenvalues -- 0.50966 0.52639 0.53922 0.54641 0.55568 Alpha virt. eigenvalues -- 0.55779 0.56286 0.56875 0.57609 0.58183 Alpha virt. eigenvalues -- 0.59772 0.59861 0.60208 0.61205 0.63763 Alpha virt. eigenvalues -- 0.64408 0.64645 0.65121 0.67447 0.67566 Alpha virt. eigenvalues -- 0.67955 0.73399 0.73663 0.74551 0.75036 Alpha virt. eigenvalues -- 0.76847 0.78265 0.78686 0.79437 0.81232 Alpha virt. eigenvalues -- 0.81895 0.82927 0.83233 0.84252 0.87203 Alpha virt. eigenvalues -- 0.87708 0.88217 0.88342 0.88904 0.91482 Alpha virt. eigenvalues -- 0.92764 0.93335 0.93386 0.96486 0.97380 Alpha virt. eigenvalues -- 0.99223 0.99317 1.00746 1.01079 1.02738 Alpha virt. eigenvalues -- 1.03024 1.03986 1.04658 1.04834 1.05937 Alpha virt. eigenvalues -- 1.06623 1.08890 1.09447 1.09848 1.10500 Alpha virt. eigenvalues -- 1.11212 1.12311 1.12915 1.12984 1.14225 Alpha virt. eigenvalues -- 1.15963 1.16123 1.17707 1.18736 1.19123 Alpha virt. eigenvalues -- 1.21199 1.23615 1.23746 1.24722 1.24814 Alpha virt. eigenvalues -- 1.25463 1.26045 1.26634 1.29954 1.31669 Alpha virt. eigenvalues -- 1.32264 1.32277 1.32904 1.36153 1.37582 Alpha virt. eigenvalues -- 1.37908 1.38335 1.40555 1.42107 1.44177 Alpha virt. eigenvalues -- 1.44307 1.45678 1.45842 1.47248 1.47942 Alpha virt. eigenvalues -- 1.49419 1.49859 1.50262 1.56882 1.57503 Alpha virt. eigenvalues -- 1.58779 1.59964 1.60983 1.61380 1.65515 Alpha virt. eigenvalues -- 1.66257 1.67804 1.73396 1.75799 1.80066 Alpha virt. eigenvalues -- 1.80395 1.83680 1.84181 1.84482 1.88755 Alpha virt. eigenvalues -- 1.89332 1.89834 1.94993 1.98653 1.99052 Alpha virt. eigenvalues -- 2.00178 2.03430 2.04067 2.04275 2.05706 Alpha virt. eigenvalues -- 2.06741 2.07781 2.09469 2.09920 2.13862 Alpha virt. eigenvalues -- 2.14770 2.14962 2.16221 2.16579 2.17015 Alpha virt. eigenvalues -- 2.17844 2.20404 2.20812 2.22360 2.23579 Alpha virt. eigenvalues -- 2.24209 2.26059 2.26113 2.27505 2.29411 Alpha virt. eigenvalues -- 2.30026 2.31726 2.33492 2.34075 2.34452 Alpha virt. eigenvalues -- 2.37171 2.37919 2.38555 2.40572 2.42896 Alpha virt. eigenvalues -- 2.44028 2.47482 2.48438 2.51310 2.52819 Alpha virt. eigenvalues -- 2.52835 2.54419 2.54612 2.55232 2.56130 Alpha virt. eigenvalues -- 2.56722 2.57446 2.58671 2.60993 2.62253 Alpha virt. eigenvalues -- 2.66722 2.68353 2.68398 2.69346 2.70243 Alpha virt. eigenvalues -- 2.70565 2.71166 2.71282 2.73783 2.76912 Alpha virt. eigenvalues -- 2.77733 2.79537 2.81082 2.82293 2.83586 Alpha virt. eigenvalues -- 2.84480 2.87731 2.87791 2.87969 2.90067 Alpha virt. eigenvalues -- 2.90087 2.91935 2.92610 2.93087 2.94336 Alpha virt. eigenvalues -- 2.95731 2.96197 2.96559 2.99051 2.99443 Alpha virt. eigenvalues -- 3.01105 3.01552 3.02031 3.02815 3.04356 Alpha virt. eigenvalues -- 3.05433 3.06707 3.06950 3.07509 3.09840 Alpha virt. eigenvalues -- 3.12697 3.15591 3.16739 3.17843 3.18438 Alpha virt. eigenvalues -- 3.19491 3.20544 3.24708 3.25128 3.26716 Alpha virt. eigenvalues -- 3.27763 3.30971 3.31579 3.32629 3.33100 Alpha virt. eigenvalues -- 3.33108 3.35247 3.36247 3.38694 3.40104 Alpha virt. eigenvalues -- 3.40408 3.41795 3.44918 3.45160 3.46259 Alpha virt. eigenvalues -- 3.47125 3.49732 3.50179 3.55137 3.55152 Alpha virt. eigenvalues -- 3.55465 3.55690 3.58277 3.58967 3.62474 Alpha virt. eigenvalues -- 3.62719 3.66587 3.67339 3.67500 3.69617 Alpha virt. eigenvalues -- 3.74960 3.75147 3.76435 3.76782 3.81333 Alpha virt. eigenvalues -- 3.81738 3.82199 3.90696 3.90986 3.91060 Alpha virt. eigenvalues -- 3.95256 3.95852 3.96563 3.97029 3.98003 Alpha virt. eigenvalues -- 3.99940 4.01625 4.03028 4.03808 4.07595 Alpha virt. eigenvalues -- 4.09037 4.09048 4.14035 4.14170 4.21021 Alpha virt. eigenvalues -- 4.21390 4.24926 4.25786 4.29483 4.37137 Alpha virt. eigenvalues -- 4.42508 4.44143 4.48035 4.48623 4.53609 Alpha virt. eigenvalues -- 4.60466 4.81693 4.83115 4.90562 5.10901 Alpha virt. eigenvalues -- 5.11299 5.15634 5.18487 5.28550 5.28757 Alpha virt. eigenvalues -- 5.46267 5.46538 5.52491 5.52593 5.57483 Alpha virt. eigenvalues -- 5.58751 5.69126 5.69295 5.72531 5.73117 Alpha virt. eigenvalues -- 5.76934 5.77427 5.77871 5.77895 5.79576 Alpha virt. eigenvalues -- 5.81839 5.82348 5.83429 5.83597 5.84065 Alpha virt. eigenvalues -- 5.85792 5.87536 5.90523 5.90761 5.90791 Alpha virt. eigenvalues -- 5.92863 5.93004 5.93322 5.94361 5.95076 Alpha virt. eigenvalues -- 5.99750 5.99867 6.05277 6.05748 6.06079 Alpha virt. eigenvalues -- 6.06562 6.06673 6.13363 6.14360 6.17230 Alpha virt. eigenvalues -- 6.21293 6.23109 6.23770 6.23803 6.26411 Alpha virt. eigenvalues -- 6.27002 6.28001 6.30303 6.30616 6.32309 Alpha virt. eigenvalues -- 6.33587 6.35480 6.35611 6.36751 6.38193 Alpha virt. eigenvalues -- 6.38693 6.39201 6.43317 6.45975 6.46665 Alpha virt. eigenvalues -- 6.47618 6.47977 6.50210 6.51088 6.52330 Alpha virt. eigenvalues -- 6.55404 6.55849 6.59816 6.64595 6.65307 Alpha virt. eigenvalues -- 6.68612 6.68782 6.69601 6.70379 6.75033 Alpha virt. eigenvalues -- 6.75430 6.76654 6.80012 6.80530 6.82730 Alpha virt. eigenvalues -- 6.83095 6.85119 6.87525 6.88080 6.94213 Alpha virt. eigenvalues -- 6.99943 7.01228 7.01795 7.05748 7.06097 Alpha virt. eigenvalues -- 7.08622 7.16539 7.17496 7.22100 7.24508 Alpha virt. eigenvalues -- 7.25713 7.36568 7.37090 7.37404 7.38106 Alpha virt. eigenvalues -- 7.39782 7.40176 7.40266 7.42391 7.43576 Alpha virt. eigenvalues -- 7.43970 7.48359 7.48558 7.48643 7.49873 Alpha virt. eigenvalues -- 7.50132 7.50432 7.50543 7.57266 7.57352 Alpha virt. eigenvalues -- 7.63404 7.66414 7.66648 7.68745 7.72617 Alpha virt. eigenvalues -- 7.73431 7.73956 7.75606 7.78256 7.80063 Alpha virt. eigenvalues -- 7.80339 7.81582 7.82474 7.85007 7.86047 Alpha virt. eigenvalues -- 7.86169 7.95366 7.96363 7.97042 7.98718 Alpha virt. eigenvalues -- 7.98824 7.99436 8.02051 8.03406 8.04179 Alpha virt. eigenvalues -- 8.05420 8.05776 8.07815 8.09397 8.13492 Alpha virt. eigenvalues -- 8.13553 8.14239 8.14662 8.17024 8.18687 Alpha virt. eigenvalues -- 8.19286 8.19324 8.22268 8.22435 8.23652 Alpha virt. eigenvalues -- 8.23795 8.26925 8.33799 8.36416 8.36607 Alpha virt. eigenvalues -- 8.38923 8.39642 8.40312 8.41334 8.41825 Alpha virt. eigenvalues -- 8.44967 8.45755 8.48038 8.48405 8.49455 Alpha virt. eigenvalues -- 8.49657 8.51445 8.51808 8.52168 8.52799 Alpha virt. eigenvalues -- 8.54323 8.57985 8.58883 8.58933 8.60548 Alpha virt. eigenvalues -- 8.60615 8.63788 8.66979 8.67672 8.71049 Alpha virt. eigenvalues -- 8.73457 8.79465 8.85575 8.85840 8.87837 Alpha virt. eigenvalues -- 8.89578 8.89822 8.90644 8.91572 8.91864 Alpha virt. eigenvalues -- 8.93678 8.96745 8.98167 8.98382 9.00660 Alpha virt. eigenvalues -- 9.01931 9.03674 9.05587 9.06099 9.07400 Alpha virt. eigenvalues -- 9.08943 9.13366 9.13564 9.13639 9.16694 Alpha virt. eigenvalues -- 9.17069 9.23307 9.31585 9.42941 9.43540 Alpha virt. eigenvalues -- 9.48854 9.67700 9.72883 9.73481 9.77021 Alpha virt. eigenvalues -- 9.79371 9.79482 9.81268 9.83832 9.84667 Alpha virt. eigenvalues -- 9.85361 9.88383 9.88656 9.88706 9.90417 Alpha virt. eigenvalues -- 9.91131 9.93492 9.94852 9.95284 10.12122 Alpha virt. eigenvalues -- 10.12585 10.13101 10.22547 10.22590 10.25980 Alpha virt. eigenvalues -- 10.27885 10.27922 10.32766 10.40842 10.42951 Alpha virt. eigenvalues -- 10.44883 10.46014 10.58315 10.58692 10.62317 Alpha virt. eigenvalues -- 10.62425 10.68568 10.71205 10.78013 11.01342 Alpha virt. eigenvalues -- 11.35796 11.35858 12.09020 12.29624 12.33146 Alpha virt. eigenvalues -- 12.33834 12.35112 12.35547 12.44270 13.29089 Alpha virt. eigenvalues -- 13.36602 13.36881 24.76577 28.76145 29.05414 Alpha virt. eigenvalues -- 29.09801 29.09987 29.14179 29.18878 38.10137 Alpha virt. eigenvalues -- 84.18528 148.14881 148.15319 148.15666 197.46185 Alpha virt. eigenvalues -- 451.22633 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929358 0.221804 -0.054251 -0.052082 -0.054251 0.237283 2 C 0.221804 4.664220 0.427925 0.434054 0.427925 -0.069054 3 H -0.054251 0.427925 0.636216 -0.022086 -0.012744 -0.003713 4 H -0.052082 0.434054 -0.022086 0.633066 -0.022086 0.003026 5 H -0.054251 0.427925 -0.012744 -0.022086 0.636216 -0.008499 6 C 0.237283 -0.069054 -0.003713 0.003026 -0.008499 4.637626 7 H -0.053187 0.003785 0.001042 0.006715 -0.000471 0.436969 8 H -0.051871 -0.005285 0.002827 0.001151 -0.000036 0.422238 9 H -0.055700 -0.009964 -0.000614 -0.000359 -0.000927 0.423221 10 C 0.237283 -0.069054 -0.008499 0.003026 -0.003713 -0.072718 11 H -0.051871 -0.005285 -0.000036 0.001151 0.002827 -0.008302 12 H -0.053187 0.003785 -0.000471 0.006715 0.001042 0.004164 13 H -0.055700 -0.009964 -0.000927 -0.000359 -0.000614 -0.004619 14 H 0.086210 -0.009774 0.003067 -0.002604 0.003067 -0.009170 15 S -0.050781 0.012178 0.001508 -0.000364 0.001508 0.004016 16 H 0.004387 -0.001069 0.000012 -0.000100 0.000012 0.000177 7 8 9 10 11 12 1 N -0.053187 -0.051871 -0.055700 0.237283 -0.051871 -0.053187 2 C 0.003785 -0.005285 -0.009964 -0.069054 -0.005285 0.003785 3 H 0.001042 0.002827 -0.000614 -0.008499 -0.000036 -0.000471 4 H 0.006715 0.001151 -0.000359 0.003026 0.001151 0.006715 5 H -0.000471 -0.000036 -0.000927 -0.003713 0.002827 0.001042 6 C 0.436969 0.422238 0.423221 -0.072718 -0.008302 0.004164 7 H 0.609977 -0.024111 -0.020994 0.004164 -0.000242 0.007902 8 H -0.024111 0.633026 -0.008257 -0.008302 -0.000927 -0.000242 9 H -0.020994 -0.008257 0.647993 -0.004619 -0.000022 0.001897 10 C 0.004164 -0.008302 -0.004619 4.637627 0.422238 0.436969 11 H -0.000242 -0.000927 -0.000022 0.422238 0.633026 -0.024111 12 H 0.007902 -0.000242 0.001897 0.436969 -0.024111 0.609977 13 H 0.001897 -0.000022 0.001356 0.423221 -0.008257 -0.020994 14 H -0.001642 0.002896 0.001221 -0.009170 0.002896 -0.001642 15 S -0.000135 0.001793 -0.000551 0.004016 0.001793 -0.000135 16 H 0.000068 0.000022 -0.000223 0.000177 0.000022 0.000068 13 14 15 16 1 N -0.055700 0.086210 -0.050781 0.004387 2 C -0.009964 -0.009774 0.012178 -0.001069 3 H -0.000927 0.003067 0.001508 0.000012 4 H -0.000359 -0.002604 -0.000364 -0.000100 5 H -0.000614 0.003067 0.001508 0.000012 6 C -0.004619 -0.009170 0.004016 0.000177 7 H 0.001897 -0.001642 -0.000135 0.000068 8 H -0.000022 0.002896 0.001793 0.000022 9 H 0.001356 0.001221 -0.000551 -0.000223 10 C 0.423221 -0.009170 0.004016 0.000177 11 H -0.008257 0.002896 0.001793 0.000022 12 H -0.020994 -0.001642 -0.000135 0.000068 13 H 0.647993 0.001221 -0.000551 -0.000223 14 H 0.001221 0.496176 0.294041 -0.003655 15 S -0.000551 0.294041 15.658447 0.343857 16 H -0.000223 -0.003655 0.343857 0.600153 Mulliken charges: 1 1 N -0.183445 2 C -0.016229 3 H 0.030745 4 H 0.011136 5 H 0.030745 6 C 0.007354 7 H 0.028262 8 H 0.035100 9 H 0.026541 10 C 0.007354 11 H 0.035100 12 H 0.028262 13 H 0.026541 14 H 0.146863 15 S -0.270643 16 H 0.056313 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183445 2 C 0.056397 6 C 0.097257 10 C 0.097257 15 S -0.067466 APT charges: 1 1 N -0.730189 2 C 0.320183 3 H -0.008906 4 H -0.080893 5 H -0.008906 6 C 0.325595 7 H -0.083757 8 H -0.007908 9 H -0.013115 10 C 0.325595 11 H -0.007908 12 H -0.083757 13 H -0.013115 14 H 0.361645 15 S -0.326743 16 H 0.032175 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730189 2 C 0.221479 6 C 0.220816 10 C 0.220816 15 S 0.067078 Electronic spatial extent (au): = 929.4519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6725 Y= -0.8322 Z= 0.0000 Tot= 2.7990 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8789 YY= -39.8800 ZZ= -43.0010 XY= -2.7114 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6256 YY= 3.3733 ZZ= 0.2523 XY= -2.7114 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1310 YYY= -1.7467 ZZZ= 0.0000 XYY= 1.6693 XXY= -8.2726 XXZ= 0.0000 XZZ= -6.1625 YZZ= -0.0004 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.6971 YYYY= -220.3772 ZZZZ= -219.9099 XXXY= -48.4571 XXXZ= 0.0000 YYYX= -27.1627 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.4471 XXZZ= -198.1557 YYZZ= -74.1422 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6836 N-N= 2.356431978118D+02 E-N=-1.825774360617D+03 KE= 5.723939673054D+02 Exact polarizability: 90.691 0.795 74.234 0.000 0.000 75.396 Approx polarizability: 117.867 -0.310 106.402 0.000 0.000 103.032 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000442 0.000001308 0.000000000 2 6 -0.000001935 -0.000000216 0.000000000 3 1 -0.000000300 -0.000000127 -0.000000133 4 1 0.000000203 -0.000000171 0.000000000 5 1 -0.000000300 -0.000000127 0.000000133 6 6 0.000000891 0.000000007 0.000000179 7 1 0.000000572 -0.000000118 -0.000000047 8 1 -0.000000141 -0.000000135 -0.000000169 9 1 -0.000000027 0.000000703 0.000000005 10 6 0.000000891 0.000000007 -0.000000179 11 1 -0.000000141 -0.000000135 0.000000169 12 1 0.000000572 -0.000000118 0.000000047 13 1 -0.000000027 0.000000703 -0.000000005 14 1 0.000000362 0.000000209 0.000000000 15 16 -0.000000097 -0.000001955 0.000000000 16 1 -0.000000082 0.000000166 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001955 RMS 0.000000531 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 2 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6526687692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6415804274 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.42D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 0.000125 Rot= 1.000000 0.000014 0.000044 0.000000 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016612878 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68603383D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.75D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.63D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.90D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20063 -10.20062 -10.20061 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93967 Alpha occ. eigenvalues -- -0.72146 -0.72137 -0.71536 -0.60715 -0.48920 Alpha occ. eigenvalues -- -0.48373 -0.48348 -0.41745 -0.40990 -0.40927 Alpha occ. eigenvalues -- -0.38492 -0.37932 -0.37922 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05433 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08302 0.08847 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10615 0.10811 0.11462 0.12243 0.12463 Alpha virt. eigenvalues -- 0.13903 0.14109 0.16267 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17496 0.18314 0.19543 0.19616 0.19752 Alpha virt. eigenvalues -- 0.19827 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23231 0.24274 0.24860 0.25258 0.25610 Alpha virt. eigenvalues -- 0.26194 0.26525 0.26609 0.26633 0.27257 Alpha virt. eigenvalues -- 0.28086 0.28644 0.28727 0.28758 0.29515 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31212 0.32433 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34359 0.34397 0.35679 Alpha virt. eigenvalues -- 0.35800 0.36492 0.36866 0.37174 0.37340 Alpha virt. eigenvalues -- 0.38220 0.38887 0.38895 0.40233 0.41344 Alpha virt. eigenvalues -- 0.42184 0.42989 0.43034 0.44203 0.44654 Alpha virt. eigenvalues -- 0.44801 0.46075 0.46103 0.47095 0.47616 Alpha virt. eigenvalues -- 0.48050 0.48693 0.49198 0.49884 0.49890 Alpha virt. eigenvalues -- 0.50963 0.52642 0.53930 0.54638 0.55566 Alpha virt. eigenvalues -- 0.55780 0.56292 0.56870 0.57601 0.58191 Alpha virt. eigenvalues -- 0.59768 0.59861 0.60202 0.61201 0.63765 Alpha virt. eigenvalues -- 0.64418 0.64640 0.65120 0.67448 0.67575 Alpha virt. eigenvalues -- 0.67955 0.73411 0.73664 0.74550 0.75035 Alpha virt. eigenvalues -- 0.76833 0.78268 0.78685 0.79447 0.81233 Alpha virt. eigenvalues -- 0.81899 0.82920 0.83214 0.84267 0.87192 Alpha virt. eigenvalues -- 0.87711 0.88219 0.88338 0.88903 0.91486 Alpha virt. eigenvalues -- 0.92777 0.93335 0.93375 0.96487 0.97385 Alpha virt. eigenvalues -- 0.99228 0.99307 1.00748 1.01091 1.02730 Alpha virt. eigenvalues -- 1.03026 1.03983 1.04657 1.04828 1.05937 Alpha virt. eigenvalues -- 1.06617 1.08890 1.09457 1.09847 1.10503 Alpha virt. eigenvalues -- 1.11212 1.12302 1.12919 1.12994 1.14226 Alpha virt. eigenvalues -- 1.15964 1.16125 1.17707 1.18743 1.19121 Alpha virt. eigenvalues -- 1.21192 1.23617 1.23749 1.24721 1.24804 Alpha virt. eigenvalues -- 1.25457 1.26046 1.26632 1.29941 1.31674 Alpha virt. eigenvalues -- 1.32265 1.32274 1.32915 1.36155 1.37584 Alpha virt. eigenvalues -- 1.37912 1.38336 1.40563 1.42125 1.44178 Alpha virt. eigenvalues -- 1.44299 1.45693 1.45841 1.47259 1.47944 Alpha virt. eigenvalues -- 1.49403 1.49845 1.50243 1.56902 1.57531 Alpha virt. eigenvalues -- 1.58775 1.59964 1.60982 1.61369 1.65523 Alpha virt. eigenvalues -- 1.66233 1.67802 1.73398 1.75783 1.80065 Alpha virt. eigenvalues -- 1.80397 1.83669 1.84180 1.84482 1.88751 Alpha virt. eigenvalues -- 1.89347 1.89828 1.94995 1.98656 1.99050 Alpha virt. eigenvalues -- 2.00178 2.03430 2.04061 2.04275 2.05703 Alpha virt. eigenvalues -- 2.06758 2.07789 2.09476 2.09926 2.13872 Alpha virt. eigenvalues -- 2.14770 2.14965 2.16219 2.16576 2.17017 Alpha virt. eigenvalues -- 2.17847 2.20406 2.20825 2.22355 2.23584 Alpha virt. eigenvalues -- 2.24207 2.26045 2.26118 2.27475 2.29414 Alpha virt. eigenvalues -- 2.30027 2.31727 2.33495 2.34070 2.34449 Alpha virt. eigenvalues -- 2.37161 2.37912 2.38572 2.40561 2.42909 Alpha virt. eigenvalues -- 2.44029 2.47479 2.48432 2.51318 2.52817 Alpha virt. eigenvalues -- 2.52830 2.54420 2.54614 2.55216 2.56131 Alpha virt. eigenvalues -- 2.56751 2.57447 2.58675 2.60984 2.62243 Alpha virt. eigenvalues -- 2.66728 2.68355 2.68400 2.69339 2.70228 Alpha virt. eigenvalues -- 2.70558 2.71168 2.71274 2.73777 2.76915 Alpha virt. eigenvalues -- 2.77731 2.79549 2.81096 2.82287 2.83596 Alpha virt. eigenvalues -- 2.84479 2.87747 2.87786 2.87972 2.90074 Alpha virt. eigenvalues -- 2.90104 2.91938 2.92607 2.93073 2.94306 Alpha virt. eigenvalues -- 2.95728 2.96197 2.96563 2.99051 2.99444 Alpha virt. eigenvalues -- 3.01105 3.01561 3.02030 3.02798 3.04352 Alpha virt. eigenvalues -- 3.05443 3.06706 3.06950 3.07509 3.09829 Alpha virt. eigenvalues -- 3.12697 3.15595 3.16756 3.17833 3.18435 Alpha virt. eigenvalues -- 3.19493 3.20538 3.24699 3.25126 3.26732 Alpha virt. eigenvalues -- 3.27779 3.30965 3.31579 3.32633 3.33106 Alpha virt. eigenvalues -- 3.33118 3.35242 3.36235 3.38706 3.40100 Alpha virt. eigenvalues -- 3.40408 3.41796 3.44917 3.45149 3.46251 Alpha virt. eigenvalues -- 3.47141 3.49724 3.50215 3.55140 3.55154 Alpha virt. eigenvalues -- 3.55462 3.55699 3.58278 3.58979 3.62452 Alpha virt. eigenvalues -- 3.62714 3.66597 3.67318 3.67483 3.69626 Alpha virt. eigenvalues -- 3.74972 3.75164 3.76430 3.76765 3.81319 Alpha virt. eigenvalues -- 3.81739 3.82198 3.90698 3.90990 3.91055 Alpha virt. eigenvalues -- 3.95245 3.95850 3.96563 3.97036 3.98009 Alpha virt. eigenvalues -- 3.99939 4.01604 4.03034 4.03800 4.07600 Alpha virt. eigenvalues -- 4.09033 4.09046 4.14047 4.14168 4.21059 Alpha virt. eigenvalues -- 4.21388 4.24924 4.25789 4.29461 4.37165 Alpha virt. eigenvalues -- 4.42497 4.44125 4.48041 4.48621 4.53607 Alpha virt. eigenvalues -- 4.60467 4.81691 4.83098 4.90571 5.10903 Alpha virt. eigenvalues -- 5.11296 5.15633 5.18489 5.28548 5.28756 Alpha virt. eigenvalues -- 5.46268 5.46536 5.52494 5.52590 5.57483 Alpha virt. eigenvalues -- 5.58762 5.69129 5.69292 5.72531 5.73118 Alpha virt. eigenvalues -- 5.76936 5.77429 5.77868 5.77892 5.79576 Alpha virt. eigenvalues -- 5.81840 5.82349 5.83430 5.83595 5.84066 Alpha virt. eigenvalues -- 5.85789 5.87535 5.90524 5.90758 5.90789 Alpha virt. eigenvalues -- 5.92866 5.93004 5.93317 5.94361 5.95074 Alpha virt. eigenvalues -- 5.99752 5.99867 6.05275 6.05748 6.06081 Alpha virt. eigenvalues -- 6.06561 6.06667 6.13360 6.14357 6.17230 Alpha virt. eigenvalues -- 6.21288 6.23110 6.23767 6.23805 6.26410 Alpha virt. eigenvalues -- 6.27004 6.28008 6.30299 6.30613 6.32309 Alpha virt. eigenvalues -- 6.33589 6.35479 6.35611 6.36748 6.38197 Alpha virt. eigenvalues -- 6.38693 6.39204 6.43315 6.45975 6.46664 Alpha virt. eigenvalues -- 6.47614 6.47966 6.50206 6.51087 6.52328 Alpha virt. eigenvalues -- 6.55402 6.55848 6.59814 6.64601 6.65311 Alpha virt. eigenvalues -- 6.68609 6.68780 6.69606 6.70375 6.75031 Alpha virt. eigenvalues -- 6.75440 6.76646 6.80019 6.80529 6.82730 Alpha virt. eigenvalues -- 6.83090 6.85124 6.87528 6.88081 6.94225 Alpha virt. eigenvalues -- 6.99947 7.01223 7.01801 7.05747 7.06109 Alpha virt. eigenvalues -- 7.08623 7.16539 7.17501 7.22101 7.24505 Alpha virt. eigenvalues -- 7.25732 7.36568 7.37101 7.37409 7.38090 Alpha virt. eigenvalues -- 7.39779 7.40178 7.40268 7.42401 7.43576 Alpha virt. eigenvalues -- 7.43964 7.48362 7.48562 7.48639 7.49872 Alpha virt. eigenvalues -- 7.50134 7.50429 7.50541 7.57264 7.57351 Alpha virt. eigenvalues -- 7.63410 7.66416 7.66645 7.68745 7.72621 Alpha virt. eigenvalues -- 7.73434 7.73956 7.75610 7.78256 7.80064 Alpha virt. eigenvalues -- 7.80338 7.81586 7.82462 7.85004 7.86044 Alpha virt. eigenvalues -- 7.86169 7.95367 7.96358 7.97044 7.98717 Alpha virt. eigenvalues -- 7.98815 7.99437 8.02049 8.03408 8.04192 Alpha virt. eigenvalues -- 8.05419 8.05773 8.07823 8.09387 8.13481 Alpha virt. eigenvalues -- 8.13553 8.14231 8.14660 8.17047 8.18687 Alpha virt. eigenvalues -- 8.19300 8.19329 8.22259 8.22414 8.23655 Alpha virt. eigenvalues -- 8.23785 8.26924 8.33798 8.36423 8.36604 Alpha virt. eigenvalues -- 8.38940 8.39642 8.40312 8.41335 8.41824 Alpha virt. eigenvalues -- 8.44969 8.45750 8.48039 8.48407 8.49448 Alpha virt. eigenvalues -- 8.49654 8.51446 8.51807 8.52169 8.52797 Alpha virt. eigenvalues -- 8.54324 8.57987 8.58884 8.58937 8.60551 Alpha virt. eigenvalues -- 8.60611 8.63798 8.66982 8.67664 8.71049 Alpha virt. eigenvalues -- 8.73463 8.79468 8.85580 8.85839 8.87873 Alpha virt. eigenvalues -- 8.89580 8.89820 8.90650 8.91557 8.91862 Alpha virt. eigenvalues -- 8.93680 8.96758 8.98165 8.98394 9.00653 Alpha virt. eigenvalues -- 9.01932 9.03651 9.05571 9.06082 9.07402 Alpha virt. eigenvalues -- 9.08933 9.13366 9.13562 9.13638 9.16692 Alpha virt. eigenvalues -- 9.17070 9.23303 9.31585 9.42940 9.43539 Alpha virt. eigenvalues -- 9.48853 9.67727 9.72906 9.73485 9.76994 Alpha virt. eigenvalues -- 9.79370 9.79481 9.81266 9.83841 9.84668 Alpha virt. eigenvalues -- 9.85348 9.88381 9.88653 9.88703 9.90423 Alpha virt. eigenvalues -- 9.91129 9.93495 9.94853 9.95268 10.12124 Alpha virt. eigenvalues -- 10.12588 10.13096 10.22545 10.22588 10.25982 Alpha virt. eigenvalues -- 10.27885 10.27920 10.32762 10.40842 10.42973 Alpha virt. eigenvalues -- 10.44887 10.45999 10.58316 10.58687 10.62320 Alpha virt. eigenvalues -- 10.62423 10.68567 10.71192 10.78012 11.01351 Alpha virt. eigenvalues -- 11.35795 11.35855 12.09023 12.29648 12.33118 Alpha virt. eigenvalues -- 12.33833 12.35112 12.35555 12.44276 13.29097 Alpha virt. eigenvalues -- 13.36605 13.36879 24.76582 28.76146 29.05415 Alpha virt. eigenvalues -- 29.09803 29.09985 29.14186 29.18873 38.10146 Alpha virt. eigenvalues -- 84.18533 148.14884 148.15321 148.15663 197.46195 Alpha virt. eigenvalues -- 451.22640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929284 0.221927 -0.054268 -0.052066 -0.054288 0.237320 2 C 0.221927 4.663982 0.427936 0.434046 0.427851 -0.069120 3 H -0.054268 0.427936 0.636238 -0.022098 -0.012724 -0.003728 4 H -0.052066 0.434046 -0.022098 0.632875 -0.022073 0.003028 5 H -0.054288 0.427851 -0.012724 -0.022073 0.636380 -0.008516 6 C 0.237320 -0.069120 -0.003728 0.003028 -0.008516 4.637647 7 H -0.053196 0.003786 0.001041 0.006725 -0.000472 0.436954 8 H -0.051908 -0.005275 0.002829 0.001157 -0.000039 0.422279 9 H -0.055685 -0.009951 -0.000610 -0.000357 -0.000927 0.423172 10 C 0.237174 -0.069022 -0.008512 0.003029 -0.003726 -0.072654 11 H -0.051827 -0.005289 -0.000036 0.001160 0.002821 -0.008308 12 H -0.053215 0.003817 -0.000473 0.006720 0.001041 0.004179 13 H -0.055629 -0.009962 -0.000928 -0.000358 -0.000612 -0.004615 14 H 0.086212 -0.009806 0.003064 -0.002612 0.003071 -0.009184 15 S -0.050823 0.012163 0.001489 -0.000361 0.001500 0.004020 16 H 0.004382 -0.001070 0.000012 -0.000100 0.000012 0.000184 7 8 9 10 11 12 1 N -0.053196 -0.051908 -0.055685 0.237174 -0.051827 -0.053215 2 C 0.003786 -0.005275 -0.009951 -0.069022 -0.005289 0.003817 3 H 0.001041 0.002829 -0.000610 -0.008512 -0.000036 -0.000473 4 H 0.006725 0.001157 -0.000357 0.003029 0.001160 0.006720 5 H -0.000472 -0.000039 -0.000927 -0.003726 0.002821 0.001041 6 C 0.436954 0.422279 0.423172 -0.072654 -0.008308 0.004179 7 H 0.610032 -0.024110 -0.021009 0.004152 -0.000241 0.007902 8 H -0.024110 0.633170 -0.008265 -0.008309 -0.000928 -0.000245 9 H -0.021009 -0.008265 0.647965 -0.004621 -0.000024 0.001893 10 C 0.004152 -0.008309 -0.004621 4.637748 0.422248 0.437049 11 H -0.000241 -0.000928 -0.000024 0.422248 0.632941 -0.024101 12 H 0.007902 -0.000245 0.001893 0.437049 -0.024101 0.609977 13 H 0.001900 -0.000024 0.001354 0.423192 -0.008216 -0.020998 14 H -0.001639 0.002885 0.001233 -0.009115 0.002905 -0.001644 15 S -0.000135 0.001798 -0.000552 0.004057 0.001794 -0.000133 16 H 0.000069 0.000024 -0.000226 0.000175 0.000020 0.000068 13 14 15 16 1 N -0.055629 0.086212 -0.050823 0.004382 2 C -0.009962 -0.009806 0.012163 -0.001070 3 H -0.000928 0.003064 0.001489 0.000012 4 H -0.000358 -0.002612 -0.000361 -0.000100 5 H -0.000612 0.003071 0.001500 0.000012 6 C -0.004615 -0.009184 0.004020 0.000184 7 H 0.001900 -0.001639 -0.000135 0.000069 8 H -0.000024 0.002885 0.001798 0.000024 9 H 0.001354 0.001233 -0.000552 -0.000226 10 C 0.423192 -0.009115 0.004057 0.000175 11 H -0.008216 0.002905 0.001794 0.000020 12 H -0.020998 -0.001644 -0.000133 0.000068 13 H 0.647875 0.001242 -0.000544 -0.000225 14 H 0.001242 0.496177 0.294048 -0.003659 15 S -0.000544 0.294048 15.658406 0.343837 16 H -0.000225 -0.003659 0.343837 0.600182 Mulliken charges: 1 1 N -0.183396 2 C -0.016015 3 H 0.030768 4 H 0.011285 5 H 0.030701 6 C 0.007343 7 H 0.028241 8 H 0.034961 9 H 0.026611 10 C 0.007133 11 H 0.035081 12 H 0.028164 13 H 0.026547 14 H 0.146823 15 S -0.270564 16 H 0.056315 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183396 2 C 0.056740 6 C 0.097156 10 C 0.096926 15 S -0.067426 APT charges: 1 1 N -0.730216 2 C 0.320282 3 H -0.008915 4 H -0.080936 5 H -0.008943 6 C 0.325615 7 H -0.083758 8 H -0.007931 9 H -0.013118 10 C 0.325504 11 H -0.007881 12 H -0.083711 13 H -0.013080 14 H 0.361698 15 S -0.326764 16 H 0.032154 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730216 2 C 0.221489 6 C 0.220808 10 C 0.220832 15 S 0.067088 Electronic spatial extent (au): = 929.4597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6736 Y= -0.8315 Z= 0.0036 Tot= 2.7999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8849 YY= -39.8778 ZZ= -43.0009 XY= -2.7119 XZ= 0.0094 YZ= -0.0152 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6304 YY= 3.3767 ZZ= 0.2536 XY= -2.7119 XZ= 0.0094 YZ= -0.0152 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1570 YYY= -1.7385 ZZZ= 0.0019 XYY= 1.6764 XXY= -8.2627 XXZ= 0.0348 XZZ= -6.1630 YZZ= 0.0040 YYZ= -0.0007 XYZ= -0.0394 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8322 YYYY= -220.3640 ZZZZ= -219.9078 XXXY= -48.2660 XXXZ= 0.2191 YYYX= -27.0191 YYYZ= -0.0112 ZZZX= 0.1075 ZZZY= 0.0108 XXYY= -179.4378 XXZZ= -198.1618 YYZZ= -74.1354 XXYZ= -0.0960 YYXZ= 0.0364 ZZXY= -8.6322 N-N= 2.356415804274D+02 E-N=-1.825771059098D+03 KE= 5.723939482005D+02 Exact polarizability: 90.691 0.787 74.234 -0.003 0.006 75.397 Approx polarizability: 117.865 -0.313 106.405 0.001 -0.016 103.033 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000440 -0.000000318 -0.000000760 2 6 0.000000003 0.000000022 -0.000000359 3 1 -0.000000054 -0.000000094 -0.000000385 4 1 0.000000207 0.000000043 0.000000077 5 1 -0.000000201 -0.000000087 0.000000167 6 6 0.000001534 0.000000413 -0.000000304 7 1 0.000000433 0.000000017 0.000000091 8 1 0.000000068 -0.000000136 -0.000000362 9 1 0.000000067 0.000000141 -0.000000020 10 6 -0.000001299 -0.000000021 0.000000037 11 1 -0.000000333 -0.000000172 0.000000223 12 1 0.000000198 -0.000000028 0.000000098 13 1 -0.000000176 0.000000137 -0.000000059 14 1 0.000000186 0.000000343 -0.000000043 15 16 0.000000898 -0.000007543 0.000002256 16 1 -0.000001092 0.000007282 -0.000000659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007543 RMS 0.000001606 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 3 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6526687637 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6415804219 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.42D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 -0.000125 Rot= 1.000000 -0.000014 -0.000044 0.000000 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016612878 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68603384D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.75D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.62D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.90D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20063 -10.20062 -10.20061 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93967 Alpha occ. eigenvalues -- -0.72146 -0.72137 -0.71536 -0.60715 -0.48920 Alpha occ. eigenvalues -- -0.48373 -0.48348 -0.41745 -0.40990 -0.40927 Alpha occ. eigenvalues -- -0.38492 -0.37932 -0.37922 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05433 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08302 0.08847 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10615 0.10811 0.11462 0.12243 0.12463 Alpha virt. eigenvalues -- 0.13903 0.14109 0.16267 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17496 0.18314 0.19543 0.19616 0.19752 Alpha virt. eigenvalues -- 0.19827 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23231 0.24274 0.24860 0.25258 0.25610 Alpha virt. eigenvalues -- 0.26194 0.26525 0.26609 0.26633 0.27257 Alpha virt. eigenvalues -- 0.28086 0.28644 0.28727 0.28758 0.29515 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31212 0.32433 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34359 0.34397 0.35679 Alpha virt. eigenvalues -- 0.35800 0.36492 0.36866 0.37174 0.37340 Alpha virt. eigenvalues -- 0.38220 0.38887 0.38895 0.40233 0.41344 Alpha virt. eigenvalues -- 0.42184 0.42989 0.43034 0.44203 0.44654 Alpha virt. eigenvalues -- 0.44801 0.46075 0.46103 0.47095 0.47616 Alpha virt. eigenvalues -- 0.48050 0.48693 0.49198 0.49884 0.49890 Alpha virt. eigenvalues -- 0.50963 0.52642 0.53930 0.54638 0.55566 Alpha virt. eigenvalues -- 0.55780 0.56292 0.56870 0.57601 0.58191 Alpha virt. eigenvalues -- 0.59768 0.59861 0.60202 0.61201 0.63765 Alpha virt. eigenvalues -- 0.64418 0.64640 0.65120 0.67448 0.67575 Alpha virt. eigenvalues -- 0.67955 0.73411 0.73664 0.74550 0.75035 Alpha virt. eigenvalues -- 0.76833 0.78268 0.78685 0.79447 0.81233 Alpha virt. eigenvalues -- 0.81899 0.82920 0.83214 0.84267 0.87192 Alpha virt. eigenvalues -- 0.87711 0.88219 0.88338 0.88903 0.91486 Alpha virt. eigenvalues -- 0.92777 0.93335 0.93375 0.96487 0.97385 Alpha virt. eigenvalues -- 0.99228 0.99307 1.00748 1.01091 1.02730 Alpha virt. eigenvalues -- 1.03026 1.03983 1.04657 1.04828 1.05937 Alpha virt. eigenvalues -- 1.06617 1.08890 1.09457 1.09847 1.10503 Alpha virt. eigenvalues -- 1.11212 1.12302 1.12919 1.12994 1.14226 Alpha virt. eigenvalues -- 1.15964 1.16125 1.17707 1.18743 1.19121 Alpha virt. eigenvalues -- 1.21192 1.23617 1.23749 1.24721 1.24804 Alpha virt. eigenvalues -- 1.25457 1.26046 1.26632 1.29941 1.31674 Alpha virt. eigenvalues -- 1.32265 1.32274 1.32915 1.36155 1.37584 Alpha virt. eigenvalues -- 1.37912 1.38336 1.40563 1.42125 1.44178 Alpha virt. eigenvalues -- 1.44299 1.45693 1.45841 1.47259 1.47944 Alpha virt. eigenvalues -- 1.49403 1.49845 1.50243 1.56902 1.57531 Alpha virt. eigenvalues -- 1.58775 1.59964 1.60982 1.61369 1.65523 Alpha virt. eigenvalues -- 1.66233 1.67802 1.73398 1.75783 1.80065 Alpha virt. eigenvalues -- 1.80397 1.83669 1.84180 1.84482 1.88751 Alpha virt. eigenvalues -- 1.89347 1.89828 1.94995 1.98656 1.99050 Alpha virt. eigenvalues -- 2.00178 2.03430 2.04061 2.04275 2.05703 Alpha virt. eigenvalues -- 2.06758 2.07789 2.09476 2.09926 2.13872 Alpha virt. eigenvalues -- 2.14770 2.14965 2.16219 2.16576 2.17017 Alpha virt. eigenvalues -- 2.17847 2.20406 2.20825 2.22355 2.23584 Alpha virt. eigenvalues -- 2.24207 2.26045 2.26118 2.27475 2.29414 Alpha virt. eigenvalues -- 2.30027 2.31727 2.33495 2.34070 2.34449 Alpha virt. eigenvalues -- 2.37161 2.37912 2.38572 2.40561 2.42909 Alpha virt. eigenvalues -- 2.44029 2.47479 2.48432 2.51318 2.52817 Alpha virt. eigenvalues -- 2.52830 2.54420 2.54614 2.55216 2.56131 Alpha virt. eigenvalues -- 2.56751 2.57447 2.58675 2.60984 2.62243 Alpha virt. eigenvalues -- 2.66728 2.68355 2.68400 2.69339 2.70228 Alpha virt. eigenvalues -- 2.70558 2.71168 2.71274 2.73777 2.76915 Alpha virt. eigenvalues -- 2.77731 2.79549 2.81096 2.82287 2.83596 Alpha virt. eigenvalues -- 2.84479 2.87747 2.87786 2.87972 2.90074 Alpha virt. eigenvalues -- 2.90104 2.91938 2.92607 2.93073 2.94306 Alpha virt. eigenvalues -- 2.95728 2.96197 2.96563 2.99051 2.99444 Alpha virt. eigenvalues -- 3.01105 3.01561 3.02030 3.02798 3.04352 Alpha virt. eigenvalues -- 3.05443 3.06706 3.06950 3.07509 3.09829 Alpha virt. eigenvalues -- 3.12697 3.15595 3.16756 3.17833 3.18435 Alpha virt. eigenvalues -- 3.19493 3.20538 3.24699 3.25126 3.26732 Alpha virt. eigenvalues -- 3.27779 3.30965 3.31579 3.32633 3.33106 Alpha virt. eigenvalues -- 3.33118 3.35242 3.36235 3.38706 3.40100 Alpha virt. eigenvalues -- 3.40408 3.41796 3.44917 3.45149 3.46251 Alpha virt. eigenvalues -- 3.47141 3.49724 3.50215 3.55140 3.55154 Alpha virt. eigenvalues -- 3.55462 3.55699 3.58278 3.58979 3.62452 Alpha virt. eigenvalues -- 3.62714 3.66597 3.67318 3.67483 3.69626 Alpha virt. eigenvalues -- 3.74972 3.75164 3.76430 3.76765 3.81319 Alpha virt. eigenvalues -- 3.81739 3.82198 3.90698 3.90990 3.91055 Alpha virt. eigenvalues -- 3.95245 3.95850 3.96563 3.97036 3.98009 Alpha virt. eigenvalues -- 3.99939 4.01604 4.03034 4.03800 4.07600 Alpha virt. eigenvalues -- 4.09033 4.09046 4.14047 4.14168 4.21059 Alpha virt. eigenvalues -- 4.21388 4.24924 4.25789 4.29461 4.37165 Alpha virt. eigenvalues -- 4.42497 4.44125 4.48041 4.48621 4.53607 Alpha virt. eigenvalues -- 4.60467 4.81691 4.83098 4.90571 5.10903 Alpha virt. eigenvalues -- 5.11296 5.15633 5.18489 5.28548 5.28756 Alpha virt. eigenvalues -- 5.46268 5.46536 5.52494 5.52590 5.57483 Alpha virt. eigenvalues -- 5.58762 5.69129 5.69292 5.72531 5.73118 Alpha virt. eigenvalues -- 5.76936 5.77429 5.77868 5.77892 5.79576 Alpha virt. eigenvalues -- 5.81840 5.82349 5.83430 5.83595 5.84066 Alpha virt. eigenvalues -- 5.85789 5.87535 5.90524 5.90758 5.90789 Alpha virt. eigenvalues -- 5.92866 5.93004 5.93317 5.94361 5.95074 Alpha virt. eigenvalues -- 5.99752 5.99867 6.05275 6.05748 6.06081 Alpha virt. eigenvalues -- 6.06561 6.06667 6.13360 6.14357 6.17230 Alpha virt. eigenvalues -- 6.21288 6.23110 6.23767 6.23805 6.26410 Alpha virt. eigenvalues -- 6.27004 6.28008 6.30299 6.30613 6.32309 Alpha virt. eigenvalues -- 6.33589 6.35479 6.35611 6.36748 6.38197 Alpha virt. eigenvalues -- 6.38693 6.39204 6.43315 6.45975 6.46664 Alpha virt. eigenvalues -- 6.47614 6.47966 6.50206 6.51087 6.52328 Alpha virt. eigenvalues -- 6.55402 6.55848 6.59814 6.64601 6.65311 Alpha virt. eigenvalues -- 6.68609 6.68780 6.69606 6.70375 6.75031 Alpha virt. eigenvalues -- 6.75440 6.76646 6.80019 6.80529 6.82730 Alpha virt. eigenvalues -- 6.83090 6.85124 6.87528 6.88081 6.94225 Alpha virt. eigenvalues -- 6.99947 7.01223 7.01801 7.05747 7.06109 Alpha virt. eigenvalues -- 7.08623 7.16539 7.17501 7.22101 7.24505 Alpha virt. eigenvalues -- 7.25732 7.36568 7.37101 7.37409 7.38090 Alpha virt. eigenvalues -- 7.39779 7.40178 7.40268 7.42401 7.43576 Alpha virt. eigenvalues -- 7.43964 7.48362 7.48562 7.48639 7.49872 Alpha virt. eigenvalues -- 7.50134 7.50429 7.50541 7.57264 7.57351 Alpha virt. eigenvalues -- 7.63410 7.66416 7.66645 7.68745 7.72621 Alpha virt. eigenvalues -- 7.73434 7.73956 7.75610 7.78256 7.80064 Alpha virt. eigenvalues -- 7.80338 7.81586 7.82462 7.85004 7.86044 Alpha virt. eigenvalues -- 7.86169 7.95367 7.96358 7.97044 7.98717 Alpha virt. eigenvalues -- 7.98815 7.99437 8.02049 8.03408 8.04192 Alpha virt. eigenvalues -- 8.05419 8.05773 8.07823 8.09387 8.13481 Alpha virt. eigenvalues -- 8.13553 8.14231 8.14660 8.17047 8.18687 Alpha virt. eigenvalues -- 8.19300 8.19329 8.22259 8.22414 8.23655 Alpha virt. eigenvalues -- 8.23785 8.26924 8.33798 8.36423 8.36604 Alpha virt. eigenvalues -- 8.38940 8.39642 8.40312 8.41335 8.41824 Alpha virt. eigenvalues -- 8.44969 8.45750 8.48039 8.48407 8.49448 Alpha virt. eigenvalues -- 8.49654 8.51446 8.51807 8.52169 8.52797 Alpha virt. eigenvalues -- 8.54324 8.57987 8.58884 8.58937 8.60551 Alpha virt. eigenvalues -- 8.60611 8.63798 8.66982 8.67664 8.71049 Alpha virt. eigenvalues -- 8.73463 8.79468 8.85580 8.85839 8.87873 Alpha virt. eigenvalues -- 8.89580 8.89820 8.90650 8.91557 8.91862 Alpha virt. eigenvalues -- 8.93680 8.96758 8.98165 8.98394 9.00653 Alpha virt. eigenvalues -- 9.01932 9.03651 9.05571 9.06082 9.07402 Alpha virt. eigenvalues -- 9.08933 9.13366 9.13562 9.13638 9.16692 Alpha virt. eigenvalues -- 9.17070 9.23303 9.31585 9.42940 9.43539 Alpha virt. eigenvalues -- 9.48853 9.67727 9.72906 9.73485 9.76994 Alpha virt. eigenvalues -- 9.79370 9.79481 9.81266 9.83841 9.84668 Alpha virt. eigenvalues -- 9.85348 9.88381 9.88653 9.88703 9.90423 Alpha virt. eigenvalues -- 9.91129 9.93495 9.94853 9.95268 10.12124 Alpha virt. eigenvalues -- 10.12588 10.13096 10.22545 10.22588 10.25982 Alpha virt. eigenvalues -- 10.27885 10.27920 10.32762 10.40842 10.42973 Alpha virt. eigenvalues -- 10.44887 10.45999 10.58316 10.58687 10.62320 Alpha virt. eigenvalues -- 10.62423 10.68567 10.71192 10.78012 11.01351 Alpha virt. eigenvalues -- 11.35795 11.35855 12.09023 12.29648 12.33118 Alpha virt. eigenvalues -- 12.33833 12.35112 12.35555 12.44276 13.29097 Alpha virt. eigenvalues -- 13.36605 13.36879 24.76582 28.76146 29.05415 Alpha virt. eigenvalues -- 29.09803 29.09985 29.14186 29.18873 38.10146 Alpha virt. eigenvalues -- 84.18533 148.14884 148.15321 148.15663 197.46195 Alpha virt. eigenvalues -- 451.22640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929284 0.221927 -0.054288 -0.052066 -0.054268 0.237174 2 C 0.221927 4.663982 0.427851 0.434046 0.427936 -0.069022 3 H -0.054288 0.427851 0.636380 -0.022073 -0.012724 -0.003726 4 H -0.052066 0.434046 -0.022073 0.632875 -0.022098 0.003029 5 H -0.054268 0.427936 -0.012724 -0.022098 0.636238 -0.008512 6 C 0.237174 -0.069022 -0.003726 0.003029 -0.008512 4.637748 7 H -0.053215 0.003817 0.001041 0.006720 -0.000473 0.437049 8 H -0.051827 -0.005289 0.002821 0.001160 -0.000036 0.422248 9 H -0.055629 -0.009962 -0.000612 -0.000358 -0.000928 0.423192 10 C 0.237320 -0.069120 -0.008516 0.003028 -0.003728 -0.072654 11 H -0.051908 -0.005275 -0.000039 0.001157 0.002829 -0.008309 12 H -0.053196 0.003786 -0.000472 0.006725 0.001041 0.004152 13 H -0.055685 -0.009951 -0.000927 -0.000357 -0.000610 -0.004621 14 H 0.086212 -0.009806 0.003071 -0.002612 0.003064 -0.009115 15 S -0.050823 0.012163 0.001500 -0.000361 0.001489 0.004057 16 H 0.004382 -0.001070 0.000012 -0.000100 0.000012 0.000175 7 8 9 10 11 12 1 N -0.053215 -0.051827 -0.055629 0.237320 -0.051908 -0.053196 2 C 0.003817 -0.005289 -0.009962 -0.069120 -0.005275 0.003786 3 H 0.001041 0.002821 -0.000612 -0.008516 -0.000039 -0.000472 4 H 0.006720 0.001160 -0.000358 0.003028 0.001157 0.006725 5 H -0.000473 -0.000036 -0.000928 -0.003728 0.002829 0.001041 6 C 0.437049 0.422248 0.423192 -0.072654 -0.008309 0.004152 7 H 0.609977 -0.024101 -0.020998 0.004179 -0.000245 0.007902 8 H -0.024101 0.632941 -0.008216 -0.008308 -0.000928 -0.000241 9 H -0.020998 -0.008216 0.647875 -0.004615 -0.000024 0.001900 10 C 0.004179 -0.008308 -0.004615 4.637647 0.422279 0.436954 11 H -0.000245 -0.000928 -0.000024 0.422279 0.633170 -0.024110 12 H 0.007902 -0.000241 0.001900 0.436954 -0.024110 0.610032 13 H 0.001893 -0.000024 0.001354 0.423172 -0.008265 -0.021009 14 H -0.001644 0.002905 0.001242 -0.009184 0.002885 -0.001639 15 S -0.000133 0.001794 -0.000544 0.004020 0.001798 -0.000135 16 H 0.000068 0.000020 -0.000225 0.000184 0.000024 0.000069 13 14 15 16 1 N -0.055685 0.086212 -0.050823 0.004382 2 C -0.009951 -0.009806 0.012163 -0.001070 3 H -0.000927 0.003071 0.001500 0.000012 4 H -0.000357 -0.002612 -0.000361 -0.000100 5 H -0.000610 0.003064 0.001489 0.000012 6 C -0.004621 -0.009115 0.004057 0.000175 7 H 0.001893 -0.001644 -0.000133 0.000068 8 H -0.000024 0.002905 0.001794 0.000020 9 H 0.001354 0.001242 -0.000544 -0.000225 10 C 0.423172 -0.009184 0.004020 0.000184 11 H -0.008265 0.002885 0.001798 0.000024 12 H -0.021009 -0.001639 -0.000135 0.000069 13 H 0.647965 0.001233 -0.000552 -0.000226 14 H 0.001233 0.496177 0.294048 -0.003659 15 S -0.000552 0.294048 15.658406 0.343837 16 H -0.000226 -0.003659 0.343837 0.600182 Mulliken charges: 1 1 N -0.183396 2 C -0.016015 3 H 0.030701 4 H 0.011285 5 H 0.030768 6 C 0.007133 7 H 0.028164 8 H 0.035081 9 H 0.026547 10 C 0.007343 11 H 0.034961 12 H 0.028241 13 H 0.026611 14 H 0.146823 15 S -0.270564 16 H 0.056315 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183396 2 C 0.056740 6 C 0.096926 10 C 0.097156 15 S -0.067426 APT charges: 1 1 N -0.730216 2 C 0.320282 3 H -0.008943 4 H -0.080936 5 H -0.008915 6 C 0.325504 7 H -0.083711 8 H -0.007881 9 H -0.013080 10 C 0.325615 11 H -0.007931 12 H -0.083758 13 H -0.013118 14 H 0.361698 15 S -0.326764 16 H 0.032154 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730216 2 C 0.221489 6 C 0.220832 10 C 0.220808 15 S 0.067088 Electronic spatial extent (au): = 929.4597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6736 Y= -0.8315 Z= -0.0036 Tot= 2.7999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8849 YY= -39.8778 ZZ= -43.0009 XY= -2.7119 XZ= -0.0094 YZ= 0.0152 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6304 YY= 3.3767 ZZ= 0.2536 XY= -2.7119 XZ= -0.0094 YZ= 0.0152 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1570 YYY= -1.7385 ZZZ= -0.0019 XYY= 1.6764 XXY= -8.2627 XXZ= -0.0348 XZZ= -6.1630 YZZ= 0.0040 YYZ= 0.0007 XYZ= 0.0394 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8322 YYYY= -220.3640 ZZZZ= -219.9078 XXXY= -48.2660 XXXZ= -0.2191 YYYX= -27.0191 YYYZ= 0.0112 ZZZX= -0.1075 ZZZY= -0.0108 XXYY= -179.4378 XXZZ= -198.1618 YYZZ= -74.1354 XXYZ= 0.0960 YYXZ= -0.0364 ZZXY= -8.6322 N-N= 2.356415804219D+02 E-N=-1.825771059088D+03 KE= 5.723939482008D+02 Exact polarizability: 90.691 0.787 74.234 0.003 -0.006 75.397 Approx polarizability: 117.865 -0.313 106.405 -0.001 0.016 103.033 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000440 -0.000000318 0.000000760 2 6 0.000000003 0.000000022 0.000000359 3 1 -0.000000201 -0.000000087 -0.000000167 4 1 0.000000207 0.000000043 -0.000000077 5 1 -0.000000054 -0.000000094 0.000000385 6 6 -0.000001299 -0.000000021 -0.000000037 7 1 0.000000198 -0.000000028 -0.000000098 8 1 -0.000000333 -0.000000172 -0.000000223 9 1 -0.000000176 0.000000137 0.000000059 10 6 0.000001534 0.000000413 0.000000304 11 1 0.000000068 -0.000000136 0.000000362 12 1 0.000000433 0.000000017 -0.000000091 13 1 0.000000067 0.000000141 0.000000020 14 1 0.000000186 0.000000343 0.000000043 15 16 0.000000898 -0.000007543 -0.000002256 16 1 -0.000001092 0.000007282 0.000000659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007543 RMS 0.000001606 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 3 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6095244982 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.5984435694 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.42D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.91D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= -0.000095 -0.000006 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016612809 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68254549D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.00D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.50D-04 4.57D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.50D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.75D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.61D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.89D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83024 -14.33155 -10.20060 -10.20059 -10.20058 Alpha occ. eigenvalues -- -7.91277 -5.87561 -5.87254 -5.86783 -0.93963 Alpha occ. eigenvalues -- -0.72142 -0.72132 -0.71543 -0.60712 -0.48914 Alpha occ. eigenvalues -- -0.48369 -0.48344 -0.41751 -0.40987 -0.40925 Alpha occ. eigenvalues -- -0.38489 -0.37927 -0.37917 -0.34595 -0.24277 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01286 0.01024 0.01501 0.01698 0.03133 Alpha virt. eigenvalues -- 0.04156 0.04406 0.04799 0.05433 0.05917 Alpha virt. eigenvalues -- 0.06218 0.08300 0.08846 0.08930 0.10090 Alpha virt. eigenvalues -- 0.10616 0.10812 0.11461 0.12244 0.12461 Alpha virt. eigenvalues -- 0.13902 0.14106 0.16265 0.16639 0.16932 Alpha virt. eigenvalues -- 0.17494 0.18309 0.19542 0.19618 0.19753 Alpha virt. eigenvalues -- 0.19828 0.20384 0.20967 0.21990 0.22763 Alpha virt. eigenvalues -- 0.23229 0.24275 0.24862 0.25255 0.25611 Alpha virt. eigenvalues -- 0.26194 0.26525 0.26611 0.26629 0.27255 Alpha virt. eigenvalues -- 0.28086 0.28645 0.28726 0.28759 0.29514 Alpha virt. eigenvalues -- 0.29687 0.30080 0.31208 0.32434 0.32917 Alpha virt. eigenvalues -- 0.33402 0.33623 0.34355 0.34398 0.35676 Alpha virt. eigenvalues -- 0.35791 0.36490 0.36863 0.37173 0.37338 Alpha virt. eigenvalues -- 0.38214 0.38886 0.38890 0.40234 0.41340 Alpha virt. eigenvalues -- 0.42184 0.42981 0.43034 0.44201 0.44646 Alpha virt. eigenvalues -- 0.44804 0.46076 0.46100 0.47095 0.47614 Alpha virt. eigenvalues -- 0.48048 0.48693 0.49195 0.49884 0.49884 Alpha virt. eigenvalues -- 0.50957 0.52641 0.53929 0.54638 0.55560 Alpha virt. eigenvalues -- 0.55783 0.56285 0.56867 0.57590 0.58174 Alpha virt. eigenvalues -- 0.59767 0.59861 0.60205 0.61200 0.63764 Alpha virt. eigenvalues -- 0.64418 0.64645 0.65126 0.67449 0.67570 Alpha virt. eigenvalues -- 0.67946 0.73412 0.73671 0.74549 0.75035 Alpha virt. eigenvalues -- 0.76832 0.78272 0.78687 0.79423 0.81232 Alpha virt. eigenvalues -- 0.81888 0.82911 0.83194 0.84260 0.87184 Alpha virt. eigenvalues -- 0.87716 0.88210 0.88344 0.88906 0.91471 Alpha virt. eigenvalues -- 0.92773 0.93337 0.93371 0.96482 0.97379 Alpha virt. eigenvalues -- 0.99226 0.99315 1.00747 1.01076 1.02719 Alpha virt. eigenvalues -- 1.03018 1.03981 1.04655 1.04817 1.05940 Alpha virt. eigenvalues -- 1.06619 1.08882 1.09435 1.09837 1.10493 Alpha virt. eigenvalues -- 1.11205 1.12296 1.12935 1.12984 1.14219 Alpha virt. eigenvalues -- 1.15957 1.16120 1.17701 1.18724 1.19106 Alpha virt. eigenvalues -- 1.21182 1.23626 1.23737 1.24727 1.24794 Alpha virt. eigenvalues -- 1.25430 1.26049 1.26610 1.29930 1.31662 Alpha virt. eigenvalues -- 1.32242 1.32260 1.32896 1.36152 1.37581 Alpha virt. eigenvalues -- 1.37898 1.38325 1.40540 1.42101 1.44173 Alpha virt. eigenvalues -- 1.44295 1.45676 1.45847 1.47242 1.47941 Alpha virt. eigenvalues -- 1.49401 1.49829 1.50222 1.56887 1.57522 Alpha virt. eigenvalues -- 1.58760 1.59957 1.60993 1.61367 1.65520 Alpha virt. eigenvalues -- 1.66252 1.67804 1.73383 1.75742 1.80068 Alpha virt. eigenvalues -- 1.80401 1.83658 1.84182 1.84479 1.88752 Alpha virt. eigenvalues -- 1.89338 1.89822 1.94997 1.98653 1.99050 Alpha virt. eigenvalues -- 2.00175 2.03427 2.04057 2.04278 2.05689 Alpha virt. eigenvalues -- 2.06749 2.07778 2.09476 2.09904 2.13856 Alpha virt. eigenvalues -- 2.14773 2.14970 2.16207 2.16584 2.16992 Alpha virt. eigenvalues -- 2.17844 2.20363 2.20823 2.22354 2.23563 Alpha virt. eigenvalues -- 2.24221 2.26034 2.26125 2.27476 2.29414 Alpha virt. eigenvalues -- 2.30051 2.31738 2.33502 2.34059 2.34439 Alpha virt. eigenvalues -- 2.37150 2.37921 2.38573 2.40561 2.42852 Alpha virt. eigenvalues -- 2.44033 2.47465 2.48424 2.51301 2.52811 Alpha virt. eigenvalues -- 2.52814 2.54422 2.54611 2.55217 2.56133 Alpha virt. eigenvalues -- 2.56723 2.57442 2.58664 2.60964 2.62237 Alpha virt. eigenvalues -- 2.66708 2.68356 2.68380 2.69324 2.70202 Alpha virt. eigenvalues -- 2.70550 2.71168 2.71265 2.73777 2.76908 Alpha virt. eigenvalues -- 2.77722 2.79538 2.81084 2.82272 2.83591 Alpha virt. eigenvalues -- 2.84491 2.87731 2.87793 2.87971 2.90045 Alpha virt. eigenvalues -- 2.90088 2.91905 2.92586 2.93054 2.94282 Alpha virt. eigenvalues -- 2.95715 2.96199 2.96565 2.99050 2.99438 Alpha virt. eigenvalues -- 3.01112 3.01573 3.02023 3.02782 3.04359 Alpha virt. eigenvalues -- 3.05432 3.06677 3.06917 3.07519 3.09786 Alpha virt. eigenvalues -- 3.12686 3.15586 3.16734 3.17814 3.18392 Alpha virt. eigenvalues -- 3.19467 3.20533 3.24668 3.25105 3.26722 Alpha virt. eigenvalues -- 3.27755 3.30954 3.31583 3.32626 3.33091 Alpha virt. eigenvalues -- 3.33109 3.35203 3.36205 3.38669 3.40082 Alpha virt. eigenvalues -- 3.40382 3.41761 3.44920 3.45145 3.46250 Alpha virt. eigenvalues -- 3.47131 3.49713 3.50184 3.55118 3.55134 Alpha virt. eigenvalues -- 3.55467 3.55702 3.58263 3.58956 3.62431 Alpha virt. eigenvalues -- 3.62719 3.66599 3.67302 3.67465 3.69570 Alpha virt. eigenvalues -- 3.74942 3.75163 3.76450 3.76751 3.81296 Alpha virt. eigenvalues -- 3.81728 3.82184 3.90694 3.90990 3.91054 Alpha virt. eigenvalues -- 3.95210 3.95850 3.96566 3.97031 3.97996 Alpha virt. eigenvalues -- 3.99923 4.01587 4.03030 4.03792 4.07570 Alpha virt. eigenvalues -- 4.09023 4.09049 4.14040 4.14159 4.20917 Alpha virt. eigenvalues -- 4.21343 4.24922 4.25790 4.29390 4.37159 Alpha virt. eigenvalues -- 4.42486 4.44101 4.48005 4.48587 4.53603 Alpha virt. eigenvalues -- 4.60506 4.81670 4.83067 4.90391 5.10898 Alpha virt. eigenvalues -- 5.11291 5.15639 5.18500 5.28547 5.28755 Alpha virt. eigenvalues -- 5.46263 5.46533 5.52496 5.52594 5.57492 Alpha virt. eigenvalues -- 5.58744 5.69136 5.69299 5.72539 5.73106 Alpha virt. eigenvalues -- 5.76935 5.77428 5.77871 5.77895 5.79581 Alpha virt. eigenvalues -- 5.81827 5.82352 5.83428 5.83592 5.84055 Alpha virt. eigenvalues -- 5.85776 5.87532 5.90523 5.90758 5.90779 Alpha virt. eigenvalues -- 5.92870 5.92983 5.93323 5.94365 5.95072 Alpha virt. eigenvalues -- 5.99746 5.99859 6.05269 6.05744 6.06085 Alpha virt. eigenvalues -- 6.06563 6.06668 6.13365 6.14366 6.17229 Alpha virt. eigenvalues -- 6.21295 6.23107 6.23773 6.23811 6.26415 Alpha virt. eigenvalues -- 6.26992 6.27993 6.30279 6.30586 6.32311 Alpha virt. eigenvalues -- 6.33568 6.35473 6.35606 6.36740 6.38188 Alpha virt. eigenvalues -- 6.38689 6.39203 6.43323 6.45984 6.46669 Alpha virt. eigenvalues -- 6.47614 6.47972 6.50193 6.51075 6.52317 Alpha virt. eigenvalues -- 6.55390 6.55838 6.59810 6.64577 6.65289 Alpha virt. eigenvalues -- 6.68611 6.68780 6.69597 6.70367 6.74995 Alpha virt. eigenvalues -- 6.75429 6.76626 6.80020 6.80535 6.82732 Alpha virt. eigenvalues -- 6.83088 6.85109 6.87521 6.88082 6.94176 Alpha virt. eigenvalues -- 6.99905 7.01232 7.01796 7.05700 7.06091 Alpha virt. eigenvalues -- 7.08597 7.16529 7.17466 7.22076 7.24516 Alpha virt. eigenvalues -- 7.25718 7.36571 7.37102 7.37414 7.38083 Alpha virt. eigenvalues -- 7.39769 7.40187 7.40264 7.42352 7.43577 Alpha virt. eigenvalues -- 7.43962 7.48342 7.48565 7.48636 7.49879 Alpha virt. eigenvalues -- 7.50134 7.50413 7.50528 7.57256 7.57343 Alpha virt. eigenvalues -- 7.63390 7.66419 7.66649 7.68746 7.72610 Alpha virt. eigenvalues -- 7.73435 7.73954 7.75585 7.78266 7.80067 Alpha virt. eigenvalues -- 7.80342 7.81586 7.82459 7.84989 7.86022 Alpha virt. eigenvalues -- 7.86153 7.95376 7.96360 7.97034 7.98712 Alpha virt. eigenvalues -- 7.98794 7.99431 8.02056 8.03400 8.04167 Alpha virt. eigenvalues -- 8.05411 8.05764 8.07799 8.09384 8.13458 Alpha virt. eigenvalues -- 8.13548 8.14212 8.14667 8.17025 8.18685 Alpha virt. eigenvalues -- 8.19285 8.19322 8.22263 8.22396 8.23643 Alpha virt. eigenvalues -- 8.23764 8.26893 8.33796 8.36414 8.36596 Alpha virt. eigenvalues -- 8.38905 8.39645 8.40310 8.41315 8.41806 Alpha virt. eigenvalues -- 8.44959 8.45742 8.48039 8.48387 8.49425 Alpha virt. eigenvalues -- 8.49653 8.51450 8.51810 8.52161 8.52811 Alpha virt. eigenvalues -- 8.54336 8.57960 8.58865 8.58913 8.60535 Alpha virt. eigenvalues -- 8.60592 8.63773 8.66965 8.67655 8.71076 Alpha virt. eigenvalues -- 8.73450 8.79432 8.85567 8.85825 8.87831 Alpha virt. eigenvalues -- 8.89589 8.89822 8.90627 8.91536 8.91873 Alpha virt. eigenvalues -- 8.93669 8.96741 8.98174 8.98371 9.00651 Alpha virt. eigenvalues -- 9.01918 9.03631 9.05544 9.06066 9.07406 Alpha virt. eigenvalues -- 9.08906 9.13373 9.13565 9.13646 9.16690 Alpha virt. eigenvalues -- 9.17060 9.23079 9.31576 9.42918 9.43521 Alpha virt. eigenvalues -- 9.48844 9.67692 9.72895 9.73484 9.76948 Alpha virt. eigenvalues -- 9.79369 9.79482 9.81268 9.83815 9.84667 Alpha virt. eigenvalues -- 9.85338 9.88381 9.88649 9.88698 9.90425 Alpha virt. eigenvalues -- 9.91131 9.93466 9.94863 9.95265 10.12119 Alpha virt. eigenvalues -- 10.12584 10.13087 10.22550 10.22597 10.25961 Alpha virt. eigenvalues -- 10.27871 10.27908 10.32769 10.40775 10.43002 Alpha virt. eigenvalues -- 10.44887 10.45999 10.58320 10.58685 10.62323 Alpha virt. eigenvalues -- 10.62429 10.68545 10.71213 10.78022 11.01268 Alpha virt. eigenvalues -- 11.35789 11.35848 12.09012 12.29621 12.33091 Alpha virt. eigenvalues -- 12.33858 12.35090 12.35524 12.44196 13.29084 Alpha virt. eigenvalues -- 13.36599 13.36872 24.76542 28.76129 29.05405 Alpha virt. eigenvalues -- 29.09806 29.09987 29.14169 29.18848 38.10113 Alpha virt. eigenvalues -- 84.18493 148.14871 148.15322 148.15663 197.46156 Alpha virt. eigenvalues -- 451.22579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929456 0.222077 -0.054290 -0.052029 -0.054290 0.237382 2 C 0.222077 4.663858 0.427868 0.434030 0.427868 -0.069094 3 H -0.054290 0.427868 0.636415 -0.022092 -0.012726 -0.003733 4 H -0.052029 0.434030 -0.022092 0.632776 -0.022092 0.003021 5 H -0.054290 0.427868 -0.012726 -0.022092 0.636415 -0.008509 6 C 0.237382 -0.069094 -0.003733 0.003021 -0.008509 4.637567 7 H -0.053157 0.003787 0.001044 0.006732 -0.000472 0.436965 8 H -0.051895 -0.005277 0.002820 0.001164 -0.000038 0.422252 9 H -0.055677 -0.009952 -0.000611 -0.000358 -0.000927 0.423170 10 C 0.237382 -0.069094 -0.008509 0.003021 -0.003733 -0.072673 11 H -0.051895 -0.005277 -0.000038 0.001164 0.002820 -0.008300 12 H -0.053157 0.003787 -0.000472 0.006732 0.001044 0.004153 13 H -0.055677 -0.009952 -0.000927 -0.000358 -0.000611 -0.004620 14 H 0.085805 -0.009698 0.003057 -0.002584 0.003057 -0.009063 15 S -0.050441 0.012099 0.001479 -0.000362 0.001479 0.004008 16 H 0.004376 -0.001066 0.000012 -0.000100 0.000012 0.000174 7 8 9 10 11 12 1 N -0.053157 -0.051895 -0.055677 0.237382 -0.051895 -0.053157 2 C 0.003787 -0.005277 -0.009952 -0.069094 -0.005277 0.003787 3 H 0.001044 0.002820 -0.000611 -0.008509 -0.000038 -0.000472 4 H 0.006732 0.001164 -0.000358 0.003021 0.001164 0.006732 5 H -0.000472 -0.000038 -0.000927 -0.003733 0.002820 0.001044 6 C 0.436965 0.422252 0.423170 -0.072673 -0.008300 0.004153 7 H 0.609956 -0.024107 -0.021009 0.004153 -0.000243 0.007906 8 H -0.024107 0.633152 -0.008258 -0.008300 -0.000927 -0.000243 9 H -0.021009 -0.008258 0.647999 -0.004620 -0.000024 0.001899 10 C 0.004153 -0.008300 -0.004620 4.637567 0.422252 0.436965 11 H -0.000243 -0.000927 -0.000024 0.422252 0.633152 -0.024107 12 H 0.007906 -0.000243 0.001899 0.436965 -0.024107 0.609956 13 H 0.001899 -0.000024 0.001352 0.423170 -0.008258 -0.021009 14 H -0.001617 0.002872 0.001228 -0.009063 0.002872 -0.001617 15 S -0.000135 0.001783 -0.000549 0.004008 0.001783 -0.000135 16 H 0.000068 0.000021 -0.000225 0.000174 0.000021 0.000068 13 14 15 16 1 N -0.055677 0.085805 -0.050441 0.004376 2 C -0.009952 -0.009698 0.012099 -0.001066 3 H -0.000927 0.003057 0.001479 0.000012 4 H -0.000358 -0.002584 -0.000362 -0.000100 5 H -0.000611 0.003057 0.001479 0.000012 6 C -0.004620 -0.009063 0.004008 0.000174 7 H 0.001899 -0.001617 -0.000135 0.000068 8 H -0.000024 0.002872 0.001783 0.000021 9 H 0.001352 0.001228 -0.000549 -0.000225 10 C 0.423170 -0.009063 0.004008 0.000174 11 H -0.008258 0.002872 0.001783 0.000021 12 H -0.021009 -0.001617 -0.000135 0.000068 13 H 0.647999 0.001228 -0.000549 -0.000225 14 H 0.001228 0.495563 0.294571 -0.003600 15 S -0.000549 0.294571 15.657580 0.343780 16 H -0.000225 -0.003600 0.343780 0.600090 Mulliken charges: 1 1 N -0.183971 2 C -0.015968 3 H 0.030702 4 H 0.011333 5 H 0.030702 6 C 0.007300 7 H 0.028231 8 H 0.035004 9 H 0.026562 10 C 0.007300 11 H 0.035004 12 H 0.028231 13 H 0.026562 14 H 0.146988 15 S -0.270399 16 H 0.056419 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183971 2 C 0.056769 6 C 0.097097 10 C 0.097097 15 S -0.066992 APT charges: 1 1 N -0.729880 2 C 0.320334 3 H -0.008960 4 H -0.080959 5 H -0.008960 6 C 0.325594 7 H -0.083748 8 H -0.007940 9 H -0.013123 10 C 0.325594 11 H -0.007940 12 H -0.083748 13 H -0.013123 14 H 0.360689 15 S -0.326018 16 H 0.032185 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.729880 2 C 0.221456 6 C 0.220784 10 C 0.220784 15 S 0.066857 Electronic spatial extent (au): = 930.1048 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6693 Y= -0.8314 Z= 0.0000 Tot= 2.7957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8785 YY= -39.8788 ZZ= -43.0020 XY= -2.7126 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6254 YY= 3.3743 ZZ= 0.2511 XY= -2.7126 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1138 YYY= -1.7389 ZZZ= 0.0000 XYY= 1.6849 XXY= -8.2689 XXZ= 0.0000 XZZ= -6.1590 YZZ= 0.0050 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -883.6819 YYYY= -220.3642 ZZZZ= -219.9018 XXXY= -48.3288 XXXZ= 0.0000 YYYX= -27.0506 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.5800 XXZZ= -198.3239 YYZZ= -74.1349 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6461 N-N= 2.355984435694D+02 E-N=-1.825684472187D+03 KE= 5.723937290975D+02 Exact polarizability: 90.671 0.786 74.237 0.000 0.000 75.399 Approx polarizability: 117.840 -0.315 106.403 0.000 0.000 103.029 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000006768 0.000000636 0.000000000 2 6 0.000007937 0.000001101 0.000000000 3 1 0.000000722 0.000000018 -0.000000041 4 1 0.000000562 0.000000255 0.000000000 5 1 0.000000722 0.000000018 0.000000041 6 6 0.000008671 0.000000383 0.000000532 7 1 0.000000743 -0.000000081 0.000000200 8 1 0.000000779 0.000000009 -0.000000086 9 1 0.000000778 0.000000195 -0.000000009 10 6 0.000008671 0.000000383 -0.000000532 11 1 0.000000779 0.000000009 0.000000086 12 1 0.000000743 -0.000000081 -0.000000200 13 1 0.000000778 0.000000195 0.000000009 14 1 -0.000001317 -0.000000035 0.000000000 15 16 -0.000036328 -0.000002830 0.000000000 16 1 -0.000001009 -0.000000175 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036328 RMS 0.000005769 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 4 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6960742467 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6849785074 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000095 0.000006 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016612809 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68978547D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.60D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.52D-04 4.59D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.52D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.60D-09 9.74D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.64D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.90D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83006 -14.33164 -10.20066 -10.20065 -10.20064 Alpha occ. eigenvalues -- -7.91259 -5.87544 -5.87236 -5.86766 -0.93972 Alpha occ. eigenvalues -- -0.72150 -0.72141 -0.71529 -0.60718 -0.48926 Alpha occ. eigenvalues -- -0.48377 -0.48352 -0.41738 -0.40994 -0.40930 Alpha occ. eigenvalues -- -0.38495 -0.37936 -0.37926 -0.34585 -0.24265 Alpha occ. eigenvalues -- -0.23658 Alpha virt. eigenvalues -- -0.01288 0.01028 0.01501 0.01697 0.03141 Alpha virt. eigenvalues -- 0.04157 0.04407 0.04802 0.05433 0.05915 Alpha virt. eigenvalues -- 0.06216 0.08303 0.08847 0.08930 0.10102 Alpha virt. eigenvalues -- 0.10614 0.10811 0.11462 0.12242 0.12465 Alpha virt. eigenvalues -- 0.13904 0.14111 0.16269 0.16639 0.16936 Alpha virt. eigenvalues -- 0.17497 0.18318 0.19544 0.19613 0.19752 Alpha virt. eigenvalues -- 0.19826 0.20392 0.20975 0.21990 0.22768 Alpha virt. eigenvalues -- 0.23232 0.24272 0.24859 0.25260 0.25610 Alpha virt. eigenvalues -- 0.26193 0.26525 0.26612 0.26632 0.27260 Alpha virt. eigenvalues -- 0.28085 0.28644 0.28727 0.28757 0.29516 Alpha virt. eigenvalues -- 0.29689 0.30078 0.31216 0.32432 0.32920 Alpha virt. eigenvalues -- 0.33399 0.33628 0.34363 0.34396 0.35685 Alpha virt. eigenvalues -- 0.35806 0.36493 0.36870 0.37176 0.37342 Alpha virt. eigenvalues -- 0.38227 0.38891 0.38898 0.40232 0.41349 Alpha virt. eigenvalues -- 0.42183 0.42997 0.43034 0.44205 0.44661 Alpha virt. eigenvalues -- 0.44798 0.46074 0.46105 0.47096 0.47617 Alpha virt. eigenvalues -- 0.48052 0.48692 0.49202 0.49889 0.49891 Alpha virt. eigenvalues -- 0.50969 0.52644 0.53931 0.54637 0.55573 Alpha virt. eigenvalues -- 0.55777 0.56298 0.56873 0.57613 0.58209 Alpha virt. eigenvalues -- 0.59769 0.59861 0.60199 0.61201 0.63765 Alpha virt. eigenvalues -- 0.64418 0.64634 0.65115 0.67448 0.67580 Alpha virt. eigenvalues -- 0.67964 0.73411 0.73657 0.74551 0.75035 Alpha virt. eigenvalues -- 0.76834 0.78263 0.78683 0.79471 0.81233 Alpha virt. eigenvalues -- 0.81911 0.82929 0.83234 0.84274 0.87199 Alpha virt. eigenvalues -- 0.87707 0.88228 0.88332 0.88900 0.91501 Alpha virt. eigenvalues -- 0.92781 0.93333 0.93378 0.96494 0.97390 Alpha virt. eigenvalues -- 0.99232 0.99297 1.00748 1.01105 1.02741 Alpha virt. eigenvalues -- 1.03034 1.03985 1.04660 1.04838 1.05934 Alpha virt. eigenvalues -- 1.06615 1.08898 1.09479 1.09857 1.10512 Alpha virt. eigenvalues -- 1.11219 1.12307 1.12903 1.13004 1.14232 Alpha virt. eigenvalues -- 1.15971 1.16130 1.17713 1.18763 1.19136 Alpha virt. eigenvalues -- 1.21202 1.23609 1.23761 1.24715 1.24813 Alpha virt. eigenvalues -- 1.25484 1.26043 1.26652 1.29953 1.31686 Alpha virt. eigenvalues -- 1.32285 1.32289 1.32935 1.36158 1.37586 Alpha virt. eigenvalues -- 1.37925 1.38347 1.40586 1.42148 1.44183 Alpha virt. eigenvalues -- 1.44303 1.45713 1.45832 1.47276 1.47948 Alpha virt. eigenvalues -- 1.49405 1.49860 1.50265 1.56917 1.57539 Alpha virt. eigenvalues -- 1.58789 1.59971 1.60971 1.61370 1.65527 Alpha virt. eigenvalues -- 1.66214 1.67800 1.73413 1.75823 1.80063 Alpha virt. eigenvalues -- 1.80393 1.83681 1.84179 1.84485 1.88750 Alpha virt. eigenvalues -- 1.89355 1.89834 1.94992 1.98659 1.99049 Alpha virt. eigenvalues -- 2.00181 2.03432 2.04065 2.04273 2.05717 Alpha virt. eigenvalues -- 2.06768 2.07800 2.09476 2.09949 2.13887 Alpha virt. eigenvalues -- 2.14767 2.14959 2.16232 2.16569 2.17043 Alpha virt. eigenvalues -- 2.17850 2.20449 2.20826 2.22356 2.23605 Alpha virt. eigenvalues -- 2.24193 2.26057 2.26109 2.27474 2.29414 Alpha virt. eigenvalues -- 2.30003 2.31717 2.33489 2.34082 2.34459 Alpha virt. eigenvalues -- 2.37173 2.37903 2.38571 2.40561 2.42966 Alpha virt. eigenvalues -- 2.44024 2.47493 2.48441 2.51334 2.52823 Alpha virt. eigenvalues -- 2.52846 2.54419 2.54617 2.55216 2.56130 Alpha virt. eigenvalues -- 2.56778 2.57454 2.58687 2.61003 2.62249 Alpha virt. eigenvalues -- 2.66747 2.68353 2.68421 2.69354 2.70254 Alpha virt. eigenvalues -- 2.70568 2.71169 2.71283 2.73777 2.76922 Alpha virt. eigenvalues -- 2.77739 2.79560 2.81107 2.82304 2.83601 Alpha virt. eigenvalues -- 2.84466 2.87761 2.87778 2.87974 2.90107 Alpha virt. eigenvalues -- 2.90116 2.91972 2.92630 2.93092 2.94331 Alpha virt. eigenvalues -- 2.95741 2.96196 2.96561 2.99053 2.99450 Alpha virt. eigenvalues -- 3.01097 3.01549 3.02037 3.02814 3.04345 Alpha virt. eigenvalues -- 3.05455 3.06735 3.06982 3.07500 3.09872 Alpha virt. eigenvalues -- 3.12709 3.15605 3.16779 3.17852 3.18476 Alpha virt. eigenvalues -- 3.19521 3.20543 3.24731 3.25147 3.26742 Alpha virt. eigenvalues -- 3.27803 3.30976 3.31577 3.32640 3.33104 Alpha virt. eigenvalues -- 3.33145 3.35281 3.36264 3.38741 3.40119 Alpha virt. eigenvalues -- 3.40435 3.41832 3.44916 3.45152 3.46252 Alpha virt. eigenvalues -- 3.47151 3.49735 3.50246 3.55164 3.55172 Alpha virt. eigenvalues -- 3.55457 3.55697 3.58294 3.59002 3.62472 Alpha virt. eigenvalues -- 3.62710 3.66596 3.67336 3.67499 3.69684 Alpha virt. eigenvalues -- 3.75011 3.75156 3.76411 3.76779 3.81341 Alpha virt. eigenvalues -- 3.81752 3.82212 3.90702 3.90990 3.91055 Alpha virt. eigenvalues -- 3.95281 3.95850 3.96560 3.97042 3.98022 Alpha virt. eigenvalues -- 3.99954 4.01622 4.03039 4.03808 4.07632 Alpha virt. eigenvalues -- 4.09044 4.09049 4.14053 4.14178 4.21204 Alpha virt. eigenvalues -- 4.21433 4.24927 4.25789 4.29535 4.37171 Alpha virt. eigenvalues -- 4.42512 4.44150 4.48076 4.48656 4.53610 Alpha virt. eigenvalues -- 4.60429 4.81712 4.83130 4.90751 5.10908 Alpha virt. eigenvalues -- 5.11301 5.15628 5.18478 5.28548 5.28756 Alpha virt. eigenvalues -- 5.46272 5.46539 5.52492 5.52586 5.57473 Alpha virt. eigenvalues -- 5.58779 5.69122 5.69284 5.72524 5.73131 Alpha virt. eigenvalues -- 5.76938 5.77430 5.77865 5.77889 5.79571 Alpha virt. eigenvalues -- 5.81854 5.82346 5.83432 5.83598 5.84077 Alpha virt. eigenvalues -- 5.85802 5.87538 5.90524 5.90758 5.90798 Alpha virt. eigenvalues -- 5.92861 5.93026 5.93311 5.94357 5.95077 Alpha virt. eigenvalues -- 5.99759 5.99875 6.05281 6.05753 6.06076 Alpha virt. eigenvalues -- 6.06559 6.06667 6.13356 6.14349 6.17233 Alpha virt. eigenvalues -- 6.21282 6.23113 6.23761 6.23799 6.26405 Alpha virt. eigenvalues -- 6.27016 6.28023 6.30319 6.30640 6.32308 Alpha virt. eigenvalues -- 6.33612 6.35486 6.35617 6.36757 6.38207 Alpha virt. eigenvalues -- 6.38696 6.39204 6.43307 6.45967 6.46659 Alpha virt. eigenvalues -- 6.47618 6.47961 6.50221 6.51099 6.52339 Alpha virt. eigenvalues -- 6.55415 6.55859 6.59823 6.64625 6.65335 Alpha virt. eigenvalues -- 6.68607 6.68779 6.69615 6.70384 6.75067 Alpha virt. eigenvalues -- 6.75451 6.76666 6.80019 6.80523 6.82729 Alpha virt. eigenvalues -- 6.83092 6.85143 6.87536 6.88082 6.94276 Alpha virt. eigenvalues -- 6.99988 7.01215 7.01806 7.05794 7.06127 Alpha virt. eigenvalues -- 7.08648 7.16550 7.17535 7.22126 7.24494 Alpha virt. eigenvalues -- 7.25747 7.36565 7.37102 7.37404 7.38097 Alpha virt. eigenvalues -- 7.39789 7.40168 7.40271 7.42450 7.43575 Alpha virt. eigenvalues -- 7.43966 7.48383 7.48560 7.48642 7.49866 Alpha virt. eigenvalues -- 7.50134 7.50442 7.50558 7.57273 7.57359 Alpha virt. eigenvalues -- 7.63430 7.66414 7.66641 7.68745 7.72633 Alpha virt. eigenvalues -- 7.73432 7.73957 7.75636 7.78247 7.80061 Alpha virt. eigenvalues -- 7.80334 7.81585 7.82465 7.85019 7.86067 Alpha virt. eigenvalues -- 7.86184 7.95359 7.96356 7.97055 7.98721 Alpha virt. eigenvalues -- 7.98836 7.99444 8.02044 8.03418 8.04217 Alpha virt. eigenvalues -- 8.05430 8.05782 8.07847 8.09392 8.13505 Alpha virt. eigenvalues -- 8.13558 8.14251 8.14652 8.17069 8.18689 Alpha virt. eigenvalues -- 8.19319 8.19333 8.22257 8.22433 8.23671 Alpha virt. eigenvalues -- 8.23804 8.26956 8.33800 8.36433 8.36612 Alpha virt. eigenvalues -- 8.38975 8.39638 8.40315 8.41354 8.41843 Alpha virt. eigenvalues -- 8.44979 8.45759 8.48038 8.48428 8.49471 Alpha virt. eigenvalues -- 8.49654 8.51441 8.51805 8.52178 8.52784 Alpha virt. eigenvalues -- 8.54311 8.58014 8.58904 8.58961 8.60567 Alpha virt. eigenvalues -- 8.60629 8.63823 8.66998 8.67671 8.71022 Alpha virt. eigenvalues -- 8.73475 8.79505 8.85592 8.85857 8.87917 Alpha virt. eigenvalues -- 8.89572 8.89819 8.90673 8.91578 8.91852 Alpha virt. eigenvalues -- 8.93693 8.96775 8.98157 8.98418 9.00656 Alpha virt. eigenvalues -- 9.01947 9.03672 9.05598 9.06100 9.07398 Alpha virt. eigenvalues -- 9.08959 9.13358 9.13558 9.13630 9.16695 Alpha virt. eigenvalues -- 9.17080 9.23529 9.31594 9.42962 9.43558 Alpha virt. eigenvalues -- 9.48862 9.67761 9.72917 9.73487 9.77040 Alpha virt. eigenvalues -- 9.79371 9.79481 9.81263 9.83867 9.84669 Alpha virt. eigenvalues -- 9.85358 9.88382 9.88657 9.88708 9.90421 Alpha virt. eigenvalues -- 9.91128 9.93525 9.94844 9.95273 10.12130 Alpha virt. eigenvalues -- 10.12594 10.13105 10.22541 10.22579 10.26003 Alpha virt. eigenvalues -- 10.27900 10.27932 10.32756 10.40914 10.42947 Alpha virt. eigenvalues -- 10.44887 10.46000 10.58313 10.58688 10.62317 Alpha virt. eigenvalues -- 10.62418 10.68589 10.71184 10.78002 11.01435 Alpha virt. eigenvalues -- 11.35802 11.35862 12.09034 12.29675 12.33144 Alpha virt. eigenvalues -- 12.33807 12.35135 12.35586 12.44357 13.29111 Alpha virt. eigenvalues -- 13.36612 13.36886 24.76623 28.76163 29.05424 Alpha virt. eigenvalues -- 29.09801 29.09984 29.14205 29.18900 38.10180 Alpha virt. eigenvalues -- 84.18574 148.14897 148.15321 148.15664 197.46233 Alpha virt. eigenvalues -- 451.22704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929111 0.221778 -0.054266 -0.052103 -0.054266 0.237111 2 C 0.221778 4.664108 0.427919 0.434061 0.427919 -0.069047 3 H -0.054266 0.427919 0.636202 -0.022079 -0.012722 -0.003721 4 H -0.052103 0.434061 -0.022079 0.632977 -0.022079 0.003036 5 H -0.054266 0.427919 -0.012722 -0.022079 0.636202 -0.008519 6 C 0.237111 -0.069047 -0.003721 0.003036 -0.008519 4.637828 7 H -0.053253 0.003816 0.001038 0.006712 -0.000473 0.437038 8 H -0.051840 -0.005287 0.002830 0.001153 -0.000037 0.422275 9 H -0.055637 -0.009961 -0.000611 -0.000357 -0.000928 0.423194 10 C 0.237111 -0.069047 -0.008519 0.003036 -0.003721 -0.072635 11 H -0.051840 -0.005287 -0.000037 0.001153 0.002830 -0.008317 12 H -0.053253 0.003816 -0.000473 0.006712 0.001038 0.004178 13 H -0.055637 -0.009961 -0.000928 -0.000357 -0.000611 -0.004616 14 H 0.086620 -0.009915 0.003078 -0.002640 0.003078 -0.009237 15 S -0.051208 0.012227 0.001509 -0.000361 0.001509 0.004070 16 H 0.004389 -0.001074 0.000012 -0.000101 0.000012 0.000186 7 8 9 10 11 12 1 N -0.053253 -0.051840 -0.055637 0.237111 -0.051840 -0.053253 2 C 0.003816 -0.005287 -0.009961 -0.069047 -0.005287 0.003816 3 H 0.001038 0.002830 -0.000611 -0.008519 -0.000037 -0.000473 4 H 0.006712 0.001153 -0.000357 0.003036 0.001153 0.006712 5 H -0.000473 -0.000037 -0.000928 -0.003721 0.002830 0.001038 6 C 0.437038 0.422275 0.423194 -0.072635 -0.008317 0.004178 7 H 0.610054 -0.024105 -0.020998 0.004178 -0.000243 0.007898 8 H -0.024105 0.632959 -0.008223 -0.008317 -0.000928 -0.000243 9 H -0.020998 -0.008223 0.647841 -0.004616 -0.000023 0.001895 10 C 0.004178 -0.008317 -0.004616 4.637828 0.422275 0.437038 11 H -0.000243 -0.000928 -0.000023 0.422275 0.632959 -0.024105 12 H 0.007898 -0.000243 0.001895 0.437038 -0.024105 0.610054 13 H 0.001895 -0.000023 0.001356 0.423194 -0.008223 -0.020998 14 H -0.001666 0.002918 0.001246 -0.009237 0.002918 -0.001666 15 S -0.000133 0.001809 -0.000547 0.004070 0.001809 -0.000133 16 H 0.000069 0.000023 -0.000227 0.000186 0.000023 0.000069 13 14 15 16 1 N -0.055637 0.086620 -0.051208 0.004389 2 C -0.009961 -0.009915 0.012227 -0.001074 3 H -0.000928 0.003078 0.001509 0.000012 4 H -0.000357 -0.002640 -0.000361 -0.000101 5 H -0.000611 0.003078 0.001509 0.000012 6 C -0.004616 -0.009237 0.004070 0.000186 7 H 0.001895 -0.001666 -0.000133 0.000069 8 H -0.000023 0.002918 0.001809 0.000023 9 H 0.001356 0.001246 -0.000547 -0.000227 10 C 0.423194 -0.009237 0.004070 0.000186 11 H -0.008223 0.002918 0.001809 0.000023 12 H -0.020998 -0.001666 -0.000133 0.000069 13 H 0.647841 0.001246 -0.000547 -0.000227 14 H 0.001246 0.496796 0.293522 -0.003719 15 S -0.000547 0.293522 15.659237 0.343895 16 H -0.000227 -0.003719 0.343895 0.600273 Mulliken charges: 1 1 N -0.182816 2 C -0.016063 3 H 0.030768 4 H 0.011236 5 H 0.030768 6 C 0.007176 7 H 0.028174 8 H 0.035038 9 H 0.026596 10 C 0.007176 11 H 0.035038 12 H 0.028174 13 H 0.026596 14 H 0.146658 15 S -0.270730 16 H 0.056208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.182816 2 C 0.056710 6 C 0.096985 10 C 0.096985 15 S -0.067863 APT charges: 1 1 N -0.730554 2 C 0.320229 3 H -0.008897 4 H -0.080913 5 H -0.008897 6 C 0.325524 7 H -0.083721 8 H -0.007871 9 H -0.013076 10 C 0.325524 11 H -0.007871 12 H -0.083721 13 H -0.013076 14 H 0.362709 15 S -0.327514 16 H 0.032124 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730554 2 C 0.221522 6 C 0.220856 10 C 0.220856 15 S 0.067319 Electronic spatial extent (au): = 928.8144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6779 Y= -0.8317 Z= 0.0000 Tot= 2.8040 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8912 YY= -39.8766 ZZ= -42.9998 XY= -2.7113 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6354 YY= 3.3793 ZZ= 0.2561 XY= -2.7113 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.2001 YYY= -1.7381 ZZZ= 0.0000 XYY= 1.6682 XXY= -8.2568 XXZ= 0.0000 XZZ= -6.1673 YZZ= 0.0029 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -881.9814 YYYY= -220.3630 ZZZZ= -219.9135 XXXY= -48.2044 XXXZ= 0.0000 YYYX= -26.9877 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.2948 XXZZ= -198.0006 YYZZ= -74.1360 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6183 N-N= 2.356849785074D+02 E-N=-1.825858209382D+03 KE= 5.723942189916D+02 Exact polarizability: 90.711 0.788 74.230 0.000 0.000 75.395 Approx polarizability: 117.891 -0.311 106.406 0.000 0.000 103.036 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000007674 -0.000001002 0.000000000 2 6 -0.000007828 -0.000001412 0.000000000 3 1 -0.000000759 -0.000000025 -0.000000044 4 1 -0.000000704 -0.000000147 0.000000000 5 1 -0.000000759 -0.000000025 0.000000044 6 6 -0.000008272 -0.000000205 -0.000000763 7 1 -0.000000663 0.000000003 -0.000000138 8 1 -0.000000846 -0.000000150 -0.000000020 9 1 -0.000000839 0.000000053 0.000000054 10 6 -0.000008272 -0.000000205 0.000000763 11 1 -0.000000846 -0.000000150 0.000000020 12 1 -0.000000663 0.000000003 0.000000138 13 1 -0.000000839 0.000000053 -0.000000054 14 1 0.000001178 0.000000159 0.000000000 15 16 0.000036504 0.000003070 0.000000000 16 1 0.000001284 -0.000000021 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036504 RMS 0.000005795 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 4 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6526152065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6415268631 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.42D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016612496 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68612842D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.74D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.62D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.89D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20063 -10.20063 -10.20061 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93967 Alpha occ. eigenvalues -- -0.72146 -0.72137 -0.71536 -0.60715 -0.48920 Alpha occ. eigenvalues -- -0.48373 -0.48348 -0.41745 -0.40990 -0.40927 Alpha occ. eigenvalues -- -0.38492 -0.37932 -0.37922 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05433 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08302 0.08847 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10614 0.10812 0.11462 0.12243 0.12463 Alpha virt. eigenvalues -- 0.13903 0.14109 0.16267 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17496 0.18314 0.19543 0.19616 0.19752 Alpha virt. eigenvalues -- 0.19827 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23231 0.24273 0.24860 0.25258 0.25610 Alpha virt. eigenvalues -- 0.26193 0.26525 0.26608 0.26634 0.27257 Alpha virt. eigenvalues -- 0.28085 0.28644 0.28724 0.28761 0.29515 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31212 0.32432 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34359 0.34397 0.35680 Alpha virt. eigenvalues -- 0.35798 0.36492 0.36866 0.37174 0.37340 Alpha virt. eigenvalues -- 0.38220 0.38888 0.38895 0.40232 0.41344 Alpha virt. eigenvalues -- 0.42184 0.42989 0.43033 0.44203 0.44653 Alpha virt. eigenvalues -- 0.44800 0.46074 0.46104 0.47096 0.47615 Alpha virt. eigenvalues -- 0.48049 0.48685 0.49203 0.49886 0.49891 Alpha virt. eigenvalues -- 0.50964 0.52643 0.53929 0.54637 0.55566 Alpha virt. eigenvalues -- 0.55779 0.56292 0.56870 0.57601 0.58191 Alpha virt. eigenvalues -- 0.59767 0.59861 0.60201 0.61201 0.63762 Alpha virt. eigenvalues -- 0.64413 0.64643 0.65127 0.67448 0.67576 Alpha virt. eigenvalues -- 0.67955 0.73411 0.73664 0.74550 0.75035 Alpha virt. eigenvalues -- 0.76833 0.78266 0.78680 0.79451 0.81233 Alpha virt. eigenvalues -- 0.81900 0.82920 0.83214 0.84267 0.87191 Alpha virt. eigenvalues -- 0.87711 0.88218 0.88338 0.88904 0.91486 Alpha virt. eigenvalues -- 0.92777 0.93335 0.93374 0.96485 0.97385 Alpha virt. eigenvalues -- 0.99229 0.99305 1.00748 1.01091 1.02729 Alpha virt. eigenvalues -- 1.03027 1.03983 1.04657 1.04827 1.05937 Alpha virt. eigenvalues -- 1.06617 1.08890 1.09457 1.09847 1.10503 Alpha virt. eigenvalues -- 1.11214 1.12302 1.12918 1.12994 1.14226 Alpha virt. eigenvalues -- 1.15963 1.16125 1.17705 1.18744 1.19121 Alpha virt. eigenvalues -- 1.21192 1.23616 1.23749 1.24709 1.24813 Alpha virt. eigenvalues -- 1.25458 1.26041 1.26636 1.29941 1.31673 Alpha virt. eigenvalues -- 1.32249 1.32290 1.32917 1.36156 1.37583 Alpha virt. eigenvalues -- 1.37913 1.38337 1.40562 1.42124 1.44177 Alpha virt. eigenvalues -- 1.44298 1.45693 1.45839 1.47258 1.47943 Alpha virt. eigenvalues -- 1.49403 1.49845 1.50244 1.56893 1.57539 Alpha virt. eigenvalues -- 1.58772 1.59966 1.60984 1.61368 1.65523 Alpha virt. eigenvalues -- 1.66236 1.67802 1.73398 1.75782 1.80066 Alpha virt. eigenvalues -- 1.80397 1.83669 1.84180 1.84482 1.88751 Alpha virt. eigenvalues -- 1.89346 1.89827 1.94992 1.98656 1.99050 Alpha virt. eigenvalues -- 2.00178 2.03429 2.04060 2.04275 2.05703 Alpha virt. eigenvalues -- 2.06759 2.07789 2.09476 2.09926 2.13872 Alpha virt. eigenvalues -- 2.14764 2.14970 2.16220 2.16577 2.17015 Alpha virt. eigenvalues -- 2.17849 2.20405 2.20824 2.22355 2.23582 Alpha virt. eigenvalues -- 2.24207 2.26043 2.26121 2.27476 2.29414 Alpha virt. eigenvalues -- 2.30027 2.31727 2.33494 2.34070 2.34449 Alpha virt. eigenvalues -- 2.37161 2.37912 2.38573 2.40561 2.42909 Alpha virt. eigenvalues -- 2.44028 2.47479 2.48431 2.51317 2.52809 Alpha virt. eigenvalues -- 2.52838 2.54420 2.54614 2.55217 2.56132 Alpha virt. eigenvalues -- 2.56752 2.57448 2.58676 2.60984 2.62244 Alpha virt. eigenvalues -- 2.66728 2.68352 2.68404 2.69337 2.70230 Alpha virt. eigenvalues -- 2.70559 2.71168 2.71275 2.73778 2.76914 Alpha virt. eigenvalues -- 2.77729 2.79548 2.81096 2.82287 2.83594 Alpha virt. eigenvalues -- 2.84478 2.87690 2.87839 2.87972 2.90068 Alpha virt. eigenvalues -- 2.90110 2.91939 2.92603 2.93082 2.94307 Alpha virt. eigenvalues -- 2.95728 2.96197 2.96563 2.99044 2.99447 Alpha virt. eigenvalues -- 3.01105 3.01558 3.02034 3.02799 3.04351 Alpha virt. eigenvalues -- 3.05444 3.06705 3.06949 3.07511 3.09830 Alpha virt. eigenvalues -- 3.12698 3.15594 3.16755 3.17832 3.18434 Alpha virt. eigenvalues -- 3.19492 3.20538 3.24699 3.25127 3.26732 Alpha virt. eigenvalues -- 3.27778 3.30964 3.31578 3.32630 3.33105 Alpha virt. eigenvalues -- 3.33118 3.35241 3.36234 3.38706 3.40101 Alpha virt. eigenvalues -- 3.40407 3.41797 3.44912 3.45146 3.46247 Alpha virt. eigenvalues -- 3.47141 3.49723 3.50216 3.55134 3.55154 Alpha virt. eigenvalues -- 3.55466 3.55697 3.58278 3.58978 3.62452 Alpha virt. eigenvalues -- 3.62714 3.66596 3.67319 3.67481 3.69629 Alpha virt. eigenvalues -- 3.74973 3.75160 3.76429 3.76769 3.81318 Alpha virt. eigenvalues -- 3.81738 3.82196 3.90696 3.90989 3.91054 Alpha virt. eigenvalues -- 3.95244 3.95847 3.96561 3.97035 3.98007 Alpha virt. eigenvalues -- 3.99939 4.01604 4.03033 4.03799 4.07601 Alpha virt. eigenvalues -- 4.09036 4.09046 4.14047 4.14169 4.21060 Alpha virt. eigenvalues -- 4.21388 4.24923 4.25791 4.29462 4.37166 Alpha virt. eigenvalues -- 4.42499 4.44126 4.48040 4.48621 4.53605 Alpha virt. eigenvalues -- 4.60470 4.81690 4.83097 4.90570 5.10902 Alpha virt. eigenvalues -- 5.11295 5.15633 5.18489 5.28547 5.28756 Alpha virt. eigenvalues -- 5.46265 5.46534 5.52493 5.52589 5.57478 Alpha virt. eigenvalues -- 5.58761 5.69129 5.69291 5.72526 5.73127 Alpha virt. eigenvalues -- 5.76937 5.77430 5.77869 5.77893 5.79576 Alpha virt. eigenvalues -- 5.81840 5.82349 5.83429 5.83594 5.84066 Alpha virt. eigenvalues -- 5.85789 5.87535 5.90523 5.90756 5.90789 Alpha virt. eigenvalues -- 5.92865 5.93003 5.93317 5.94361 5.95075 Alpha virt. eigenvalues -- 5.99752 5.99866 6.05273 6.05746 6.06079 Alpha virt. eigenvalues -- 6.06560 6.06665 6.13359 6.14355 6.17230 Alpha virt. eigenvalues -- 6.21288 6.23104 6.23768 6.23805 6.26412 Alpha virt. eigenvalues -- 6.27003 6.28007 6.30299 6.30614 6.32309 Alpha virt. eigenvalues -- 6.33588 6.35476 6.35610 6.36747 6.38197 Alpha virt. eigenvalues -- 6.38694 6.39203 6.43315 6.45974 6.46662 Alpha virt. eigenvalues -- 6.47615 6.47968 6.50207 6.51085 6.52328 Alpha virt. eigenvalues -- 6.55404 6.55848 6.59817 6.64600 6.65311 Alpha virt. eigenvalues -- 6.68608 6.68779 6.69605 6.70374 6.75031 Alpha virt. eigenvalues -- 6.75439 6.76644 6.80014 6.80529 6.82730 Alpha virt. eigenvalues -- 6.83090 6.85127 6.87529 6.88082 6.94226 Alpha virt. eigenvalues -- 6.99946 7.01223 7.01800 7.05747 7.06110 Alpha virt. eigenvalues -- 7.08622 7.16538 7.17500 7.22101 7.24503 Alpha virt. eigenvalues -- 7.25731 7.36566 7.37101 7.37407 7.38088 Alpha virt. eigenvalues -- 7.39777 7.40176 7.40266 7.42400 7.43575 Alpha virt. eigenvalues -- 7.43963 7.48361 7.48560 7.48637 7.49870 Alpha virt. eigenvalues -- 7.50134 7.50431 7.50542 7.57264 7.57351 Alpha virt. eigenvalues -- 7.63410 7.66417 7.66646 7.68744 7.72620 Alpha virt. eigenvalues -- 7.73432 7.73955 7.75609 7.78257 7.80062 Alpha virt. eigenvalues -- 7.80335 7.81583 7.82459 7.85006 7.86047 Alpha virt. eigenvalues -- 7.86168 7.95364 7.96354 7.97044 7.98707 Alpha virt. eigenvalues -- 7.98822 7.99436 8.02050 8.03411 8.04191 Alpha virt. eigenvalues -- 8.05421 8.05775 8.07824 8.09388 8.13483 Alpha virt. eigenvalues -- 8.13550 8.14232 8.14660 8.17046 8.18686 Alpha virt. eigenvalues -- 8.19300 8.19327 8.22260 8.22413 8.23658 Alpha virt. eigenvalues -- 8.23784 8.26924 8.33797 8.36423 8.36603 Alpha virt. eigenvalues -- 8.38939 8.39641 8.40312 8.41335 8.41823 Alpha virt. eigenvalues -- 8.44969 8.45750 8.48036 8.48406 8.49446 Alpha virt. eigenvalues -- 8.49651 8.51446 8.51807 8.52169 8.52781 Alpha virt. eigenvalues -- 8.54339 8.57987 8.58878 8.58937 8.60547 Alpha virt. eigenvalues -- 8.60612 8.63798 8.66981 8.67663 8.71049 Alpha virt. eigenvalues -- 8.73462 8.79467 8.85581 8.85841 8.87873 Alpha virt. eigenvalues -- 8.89578 8.89819 8.90650 8.91557 8.91860 Alpha virt. eigenvalues -- 8.93681 8.96757 8.98163 8.98395 9.00651 Alpha virt. eigenvalues -- 9.01929 9.03650 9.05569 9.06082 9.07400 Alpha virt. eigenvalues -- 9.08931 9.13364 9.13556 9.13638 9.16691 Alpha virt. eigenvalues -- 9.17068 9.23303 9.31583 9.42939 9.43539 Alpha virt. eigenvalues -- 9.48853 9.67726 9.72904 9.73482 9.76992 Alpha virt. eigenvalues -- 9.79369 9.79480 9.81265 9.83840 9.84666 Alpha virt. eigenvalues -- 9.85346 9.88378 9.88650 9.88700 9.90421 Alpha virt. eigenvalues -- 9.91128 9.93493 9.94851 9.95266 10.12122 Alpha virt. eigenvalues -- 10.12585 10.13093 10.22544 10.22588 10.25979 Alpha virt. eigenvalues -- 10.27883 10.27918 10.32759 10.40843 10.42971 Alpha virt. eigenvalues -- 10.44884 10.45997 10.58314 10.58684 10.62315 Alpha virt. eigenvalues -- 10.62420 10.68565 10.71199 10.78004 11.01351 Alpha virt. eigenvalues -- 11.35795 11.35855 12.09025 12.29649 12.33119 Alpha virt. eigenvalues -- 12.33832 12.35113 12.35556 12.44277 13.29095 Alpha virt. eigenvalues -- 13.36600 13.36874 24.76583 28.76146 29.05413 Alpha virt. eigenvalues -- 29.09801 29.09983 29.14187 29.18874 38.10147 Alpha virt. eigenvalues -- 84.18534 148.14882 148.15319 148.15661 197.46195 Alpha virt. eigenvalues -- 451.22642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929273 0.221927 -0.054245 -0.052067 -0.054315 0.237264 2 C 0.221927 4.663993 0.427903 0.434045 0.427885 -0.069076 3 H -0.054245 0.427903 0.636572 -0.022129 -0.012723 -0.003848 4 H -0.052067 0.434045 -0.022129 0.632875 -0.022039 0.003150 5 H -0.054315 0.427885 -0.012723 -0.022039 0.636046 -0.008522 6 C 0.237264 -0.069076 -0.003848 0.003150 -0.008522 4.637634 7 H -0.053212 0.003677 0.001021 0.006727 -0.000474 0.436976 8 H -0.051921 -0.005158 0.002836 0.001168 -0.000036 0.422249 9 H -0.055575 -0.009968 -0.000615 -0.000360 -0.000928 0.423193 10 C 0.237226 -0.069067 -0.008506 0.002908 -0.003606 -0.072655 11 H -0.051817 -0.005405 -0.000040 0.001149 0.002815 -0.008311 12 H -0.053200 0.003926 -0.000472 0.006717 0.001061 0.004047 13 H -0.055743 -0.009945 -0.000926 -0.000356 -0.000606 -0.004507 14 H 0.086210 -0.009806 0.003065 -0.002612 0.003070 -0.009103 15 S -0.050823 0.012162 0.001516 -0.000361 0.001473 0.004062 16 H 0.004382 -0.001070 0.000012 -0.000100 0.000012 0.000175 7 8 9 10 11 12 1 N -0.053212 -0.051921 -0.055575 0.237226 -0.051817 -0.053200 2 C 0.003677 -0.005158 -0.009968 -0.069067 -0.005405 0.003926 3 H 0.001021 0.002836 -0.000615 -0.008506 -0.000040 -0.000472 4 H 0.006727 0.001168 -0.000360 0.002908 0.001149 0.006717 5 H -0.000474 -0.000036 -0.000928 -0.003606 0.002815 0.001061 6 C 0.436976 0.422249 0.423193 -0.072655 -0.008311 0.004047 7 H 0.610062 -0.024075 -0.021021 0.004284 -0.000243 0.007901 8 H -0.024075 0.632804 -0.008228 -0.008306 -0.000928 -0.000244 9 H -0.021021 -0.008228 0.648149 -0.004728 -0.000027 0.001889 10 C 0.004284 -0.008306 -0.004728 4.637787 0.422280 0.437026 11 H -0.000243 -0.000928 -0.000027 0.422280 0.633307 -0.024135 12 H 0.007901 -0.000244 0.001889 0.437026 -0.024135 0.609945 13 H 0.001905 -0.000021 0.001354 0.423172 -0.008252 -0.020985 14 H -0.001639 0.002902 0.001246 -0.009196 0.002886 -0.001643 15 S -0.000135 0.001765 -0.000555 0.004016 0.001826 -0.000133 16 H 0.000070 0.000022 -0.000222 0.000185 0.000022 0.000068 13 14 15 16 1 N -0.055743 0.086210 -0.050823 0.004382 2 C -0.009945 -0.009806 0.012162 -0.001070 3 H -0.000926 0.003065 0.001516 0.000012 4 H -0.000356 -0.002612 -0.000361 -0.000100 5 H -0.000606 0.003070 0.001473 0.000012 6 C -0.004507 -0.009103 0.004062 0.000175 7 H 0.001905 -0.001639 -0.000135 0.000070 8 H -0.000021 0.002902 0.001765 0.000022 9 H 0.001354 0.001246 -0.000555 -0.000222 10 C 0.423172 -0.009196 0.004016 0.000185 11 H -0.008252 0.002886 0.001826 0.000022 12 H -0.020985 -0.001643 -0.000133 0.000068 13 H 0.647690 0.001228 -0.000541 -0.000229 14 H 0.001228 0.496174 0.294049 -0.003659 15 S -0.000541 0.294049 15.658406 0.343837 16 H -0.000229 -0.003659 0.343837 0.600181 Mulliken charges: 1 1 N -0.183365 2 C -0.016024 3 H 0.030580 4 H 0.011286 5 H 0.030889 6 C 0.007273 7 H 0.028176 8 H 0.035172 9 H 0.026395 10 C 0.007181 11 H 0.034869 12 H 0.028230 13 H 0.026762 14 H 0.146827 15 S -0.270564 16 H 0.056314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183365 2 C 0.056730 6 C 0.097016 10 C 0.097042 15 S -0.067423 APT charges: 1 1 N -0.730219 2 C 0.320283 3 H -0.009001 4 H -0.080935 5 H -0.008857 6 C 0.325569 7 H -0.083736 8 H -0.007855 9 H -0.013162 10 C 0.325550 11 H -0.007956 12 H -0.083732 13 H -0.013037 14 H 0.361696 15 S -0.326763 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730219 2 C 0.221490 6 C 0.220816 10 C 0.220825 15 S 0.067087 Electronic spatial extent (au): = 929.4597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6736 Y= -0.8315 Z= -0.0001 Tot= 2.7999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8848 YY= -39.8777 ZZ= -43.0009 XY= -2.7119 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6303 YY= 3.3768 ZZ= 0.2536 XY= -2.7119 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1568 YYY= -1.7386 ZZZ= -0.0010 XYY= 1.6766 XXY= -8.2628 XXZ= -0.0001 XZZ= -6.1632 YZZ= 0.0040 YYZ= 0.0004 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8311 YYYY= -220.3641 ZZZZ= -219.9081 XXXY= -48.2665 XXXZ= -0.0003 YYYX= -27.0190 YYYZ= -0.0015 ZZZX= -0.0113 ZZZY= -0.0017 XXYY= -179.4374 XXZZ= -198.1622 YYZZ= -74.1356 XXYZ= -0.0001 YYXZ= 0.0129 ZZXY= -8.6323 N-N= 2.356415268631D+02 E-N=-1.825770968309D+03 KE= 5.723939279360D+02 Exact polarizability: 90.691 0.787 74.234 0.000 0.000 75.397 Approx polarizability: 117.866 -0.313 106.405 0.000 0.001 103.033 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000276 -0.000000109 -0.000000141 2 6 -0.000000188 0.000002597 -0.000007103 3 1 -0.000013493 -0.000004615 0.000003854 4 1 0.000003094 0.000000025 -0.000014829 5 1 0.000010566 0.000002084 0.000009785 6 6 0.000000559 0.000004184 0.000005576 7 1 0.000002764 0.000011866 0.000007024 8 1 0.000010068 -0.000008904 -0.000002611 9 1 -0.000012561 -0.000001074 -0.000005622 10 6 -0.000000522 -0.000006510 0.000001519 11 1 -0.000012720 0.000005447 0.000002002 12 1 0.000002762 -0.000011932 0.000007023 13 1 0.000009990 0.000006875 -0.000006327 14 1 0.000000010 0.000000058 0.000000009 15 16 -0.000000185 0.000000075 -0.000000247 16 1 0.000000131 -0.000000068 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014829 RMS 0.000006404 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 5 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6526152083 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6415268650 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.42D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016612496 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68612842D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.74D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.62D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.91D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20063 -10.20063 -10.20061 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93967 Alpha occ. eigenvalues -- -0.72146 -0.72137 -0.71536 -0.60715 -0.48920 Alpha occ. eigenvalues -- -0.48373 -0.48348 -0.41745 -0.40990 -0.40927 Alpha occ. eigenvalues -- -0.38492 -0.37932 -0.37922 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05433 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08302 0.08847 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10614 0.10812 0.11462 0.12243 0.12463 Alpha virt. eigenvalues -- 0.13903 0.14109 0.16267 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17496 0.18314 0.19543 0.19616 0.19752 Alpha virt. eigenvalues -- 0.19827 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23231 0.24273 0.24860 0.25258 0.25610 Alpha virt. eigenvalues -- 0.26193 0.26525 0.26608 0.26634 0.27257 Alpha virt. eigenvalues -- 0.28085 0.28644 0.28724 0.28761 0.29515 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31212 0.32432 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34359 0.34397 0.35680 Alpha virt. eigenvalues -- 0.35798 0.36492 0.36866 0.37174 0.37340 Alpha virt. eigenvalues -- 0.38220 0.38888 0.38895 0.40232 0.41344 Alpha virt. eigenvalues -- 0.42184 0.42989 0.43033 0.44203 0.44653 Alpha virt. eigenvalues -- 0.44800 0.46074 0.46104 0.47096 0.47615 Alpha virt. eigenvalues -- 0.48049 0.48685 0.49203 0.49886 0.49891 Alpha virt. eigenvalues -- 0.50964 0.52643 0.53929 0.54637 0.55566 Alpha virt. eigenvalues -- 0.55779 0.56292 0.56870 0.57601 0.58191 Alpha virt. eigenvalues -- 0.59767 0.59861 0.60201 0.61201 0.63762 Alpha virt. eigenvalues -- 0.64413 0.64643 0.65127 0.67448 0.67576 Alpha virt. eigenvalues -- 0.67955 0.73411 0.73664 0.74550 0.75035 Alpha virt. eigenvalues -- 0.76833 0.78266 0.78680 0.79451 0.81233 Alpha virt. eigenvalues -- 0.81900 0.82920 0.83214 0.84267 0.87191 Alpha virt. eigenvalues -- 0.87711 0.88218 0.88338 0.88904 0.91486 Alpha virt. eigenvalues -- 0.92777 0.93335 0.93374 0.96485 0.97385 Alpha virt. eigenvalues -- 0.99229 0.99305 1.00748 1.01091 1.02729 Alpha virt. eigenvalues -- 1.03027 1.03983 1.04657 1.04827 1.05937 Alpha virt. eigenvalues -- 1.06617 1.08890 1.09457 1.09847 1.10503 Alpha virt. eigenvalues -- 1.11214 1.12302 1.12918 1.12994 1.14226 Alpha virt. eigenvalues -- 1.15963 1.16125 1.17705 1.18744 1.19121 Alpha virt. eigenvalues -- 1.21192 1.23616 1.23749 1.24709 1.24813 Alpha virt. eigenvalues -- 1.25458 1.26041 1.26636 1.29941 1.31673 Alpha virt. eigenvalues -- 1.32249 1.32290 1.32917 1.36156 1.37583 Alpha virt. eigenvalues -- 1.37913 1.38337 1.40562 1.42124 1.44177 Alpha virt. eigenvalues -- 1.44298 1.45693 1.45839 1.47258 1.47943 Alpha virt. eigenvalues -- 1.49403 1.49845 1.50244 1.56893 1.57539 Alpha virt. eigenvalues -- 1.58772 1.59966 1.60984 1.61368 1.65523 Alpha virt. eigenvalues -- 1.66236 1.67802 1.73398 1.75782 1.80066 Alpha virt. eigenvalues -- 1.80397 1.83669 1.84180 1.84482 1.88751 Alpha virt. eigenvalues -- 1.89346 1.89827 1.94992 1.98656 1.99050 Alpha virt. eigenvalues -- 2.00178 2.03429 2.04060 2.04275 2.05703 Alpha virt. eigenvalues -- 2.06759 2.07789 2.09476 2.09926 2.13872 Alpha virt. eigenvalues -- 2.14764 2.14970 2.16220 2.16577 2.17015 Alpha virt. eigenvalues -- 2.17849 2.20405 2.20824 2.22355 2.23582 Alpha virt. eigenvalues -- 2.24207 2.26043 2.26121 2.27476 2.29414 Alpha virt. eigenvalues -- 2.30027 2.31727 2.33494 2.34070 2.34449 Alpha virt. eigenvalues -- 2.37161 2.37912 2.38573 2.40561 2.42909 Alpha virt. eigenvalues -- 2.44028 2.47479 2.48431 2.51317 2.52809 Alpha virt. eigenvalues -- 2.52838 2.54420 2.54614 2.55217 2.56132 Alpha virt. eigenvalues -- 2.56752 2.57448 2.58676 2.60984 2.62244 Alpha virt. eigenvalues -- 2.66728 2.68352 2.68404 2.69337 2.70230 Alpha virt. eigenvalues -- 2.70559 2.71168 2.71275 2.73778 2.76914 Alpha virt. eigenvalues -- 2.77729 2.79548 2.81096 2.82287 2.83594 Alpha virt. eigenvalues -- 2.84478 2.87690 2.87839 2.87972 2.90068 Alpha virt. eigenvalues -- 2.90110 2.91939 2.92603 2.93082 2.94307 Alpha virt. eigenvalues -- 2.95728 2.96197 2.96563 2.99044 2.99447 Alpha virt. eigenvalues -- 3.01105 3.01558 3.02034 3.02799 3.04351 Alpha virt. eigenvalues -- 3.05444 3.06705 3.06949 3.07511 3.09830 Alpha virt. eigenvalues -- 3.12698 3.15594 3.16755 3.17832 3.18434 Alpha virt. eigenvalues -- 3.19492 3.20538 3.24699 3.25127 3.26732 Alpha virt. eigenvalues -- 3.27778 3.30964 3.31578 3.32630 3.33105 Alpha virt. eigenvalues -- 3.33118 3.35241 3.36234 3.38706 3.40101 Alpha virt. eigenvalues -- 3.40407 3.41797 3.44912 3.45146 3.46247 Alpha virt. eigenvalues -- 3.47141 3.49723 3.50216 3.55134 3.55154 Alpha virt. eigenvalues -- 3.55466 3.55697 3.58278 3.58978 3.62452 Alpha virt. eigenvalues -- 3.62714 3.66596 3.67319 3.67481 3.69629 Alpha virt. eigenvalues -- 3.74973 3.75160 3.76429 3.76769 3.81318 Alpha virt. eigenvalues -- 3.81738 3.82196 3.90696 3.90989 3.91054 Alpha virt. eigenvalues -- 3.95244 3.95847 3.96561 3.97035 3.98007 Alpha virt. eigenvalues -- 3.99939 4.01604 4.03033 4.03799 4.07601 Alpha virt. eigenvalues -- 4.09036 4.09046 4.14047 4.14169 4.21060 Alpha virt. eigenvalues -- 4.21388 4.24923 4.25791 4.29462 4.37166 Alpha virt. eigenvalues -- 4.42499 4.44126 4.48040 4.48621 4.53605 Alpha virt. eigenvalues -- 4.60470 4.81690 4.83097 4.90570 5.10902 Alpha virt. eigenvalues -- 5.11295 5.15633 5.18489 5.28547 5.28756 Alpha virt. eigenvalues -- 5.46265 5.46534 5.52493 5.52589 5.57478 Alpha virt. eigenvalues -- 5.58761 5.69129 5.69291 5.72526 5.73127 Alpha virt. eigenvalues -- 5.76937 5.77430 5.77869 5.77893 5.79576 Alpha virt. eigenvalues -- 5.81840 5.82349 5.83429 5.83594 5.84066 Alpha virt. eigenvalues -- 5.85789 5.87535 5.90523 5.90756 5.90789 Alpha virt. eigenvalues -- 5.92865 5.93003 5.93317 5.94361 5.95075 Alpha virt. eigenvalues -- 5.99752 5.99866 6.05273 6.05746 6.06079 Alpha virt. eigenvalues -- 6.06560 6.06665 6.13359 6.14355 6.17230 Alpha virt. eigenvalues -- 6.21288 6.23104 6.23768 6.23805 6.26412 Alpha virt. eigenvalues -- 6.27003 6.28007 6.30299 6.30614 6.32309 Alpha virt. eigenvalues -- 6.33588 6.35476 6.35610 6.36747 6.38197 Alpha virt. eigenvalues -- 6.38694 6.39203 6.43315 6.45974 6.46662 Alpha virt. eigenvalues -- 6.47615 6.47968 6.50207 6.51085 6.52328 Alpha virt. eigenvalues -- 6.55404 6.55848 6.59817 6.64600 6.65311 Alpha virt. eigenvalues -- 6.68608 6.68779 6.69605 6.70374 6.75031 Alpha virt. eigenvalues -- 6.75439 6.76644 6.80014 6.80529 6.82730 Alpha virt. eigenvalues -- 6.83090 6.85127 6.87529 6.88082 6.94226 Alpha virt. eigenvalues -- 6.99946 7.01223 7.01800 7.05747 7.06110 Alpha virt. eigenvalues -- 7.08622 7.16538 7.17500 7.22101 7.24503 Alpha virt. eigenvalues -- 7.25731 7.36566 7.37101 7.37407 7.38088 Alpha virt. eigenvalues -- 7.39777 7.40176 7.40266 7.42400 7.43575 Alpha virt. eigenvalues -- 7.43963 7.48361 7.48560 7.48637 7.49870 Alpha virt. eigenvalues -- 7.50134 7.50431 7.50542 7.57264 7.57351 Alpha virt. eigenvalues -- 7.63410 7.66417 7.66646 7.68744 7.72620 Alpha virt. eigenvalues -- 7.73432 7.73955 7.75609 7.78257 7.80062 Alpha virt. eigenvalues -- 7.80335 7.81583 7.82459 7.85006 7.86047 Alpha virt. eigenvalues -- 7.86168 7.95364 7.96354 7.97044 7.98707 Alpha virt. eigenvalues -- 7.98822 7.99436 8.02050 8.03411 8.04191 Alpha virt. eigenvalues -- 8.05421 8.05775 8.07824 8.09388 8.13483 Alpha virt. eigenvalues -- 8.13550 8.14232 8.14660 8.17046 8.18686 Alpha virt. eigenvalues -- 8.19300 8.19327 8.22260 8.22413 8.23658 Alpha virt. eigenvalues -- 8.23784 8.26924 8.33797 8.36423 8.36603 Alpha virt. eigenvalues -- 8.38939 8.39641 8.40312 8.41335 8.41823 Alpha virt. eigenvalues -- 8.44969 8.45750 8.48036 8.48406 8.49446 Alpha virt. eigenvalues -- 8.49651 8.51446 8.51807 8.52169 8.52781 Alpha virt. eigenvalues -- 8.54339 8.57987 8.58878 8.58937 8.60547 Alpha virt. eigenvalues -- 8.60612 8.63798 8.66981 8.67663 8.71049 Alpha virt. eigenvalues -- 8.73462 8.79467 8.85581 8.85841 8.87873 Alpha virt. eigenvalues -- 8.89578 8.89819 8.90650 8.91557 8.91860 Alpha virt. eigenvalues -- 8.93681 8.96757 8.98163 8.98395 9.00651 Alpha virt. eigenvalues -- 9.01929 9.03650 9.05569 9.06082 9.07400 Alpha virt. eigenvalues -- 9.08931 9.13364 9.13556 9.13638 9.16691 Alpha virt. eigenvalues -- 9.17068 9.23303 9.31583 9.42939 9.43539 Alpha virt. eigenvalues -- 9.48853 9.67726 9.72904 9.73482 9.76992 Alpha virt. eigenvalues -- 9.79369 9.79480 9.81265 9.83840 9.84666 Alpha virt. eigenvalues -- 9.85346 9.88378 9.88650 9.88700 9.90421 Alpha virt. eigenvalues -- 9.91128 9.93493 9.94851 9.95266 10.12122 Alpha virt. eigenvalues -- 10.12585 10.13093 10.22544 10.22588 10.25979 Alpha virt. eigenvalues -- 10.27883 10.27918 10.32759 10.40843 10.42971 Alpha virt. eigenvalues -- 10.44884 10.45997 10.58314 10.58684 10.62315 Alpha virt. eigenvalues -- 10.62420 10.68565 10.71199 10.78004 11.01351 Alpha virt. eigenvalues -- 11.35795 11.35855 12.09025 12.29649 12.33119 Alpha virt. eigenvalues -- 12.33832 12.35113 12.35556 12.44277 13.29095 Alpha virt. eigenvalues -- 13.36600 13.36874 24.76583 28.76146 29.05413 Alpha virt. eigenvalues -- 29.09801 29.09983 29.14187 29.18874 38.10147 Alpha virt. eigenvalues -- 84.18534 148.14882 148.15319 148.15661 197.46195 Alpha virt. eigenvalues -- 451.22642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929273 0.221927 -0.054315 -0.052067 -0.054245 0.237226 2 C 0.221927 4.663993 0.427885 0.434045 0.427903 -0.069067 3 H -0.054315 0.427885 0.636046 -0.022039 -0.012723 -0.003606 4 H -0.052067 0.434045 -0.022039 0.632875 -0.022129 0.002908 5 H -0.054245 0.427903 -0.012723 -0.022129 0.636572 -0.008506 6 C 0.237226 -0.069067 -0.003606 0.002908 -0.008506 4.637787 7 H -0.053200 0.003926 0.001061 0.006717 -0.000472 0.437026 8 H -0.051817 -0.005405 0.002815 0.001149 -0.000040 0.422280 9 H -0.055743 -0.009945 -0.000606 -0.000356 -0.000926 0.423172 10 C 0.237264 -0.069076 -0.008522 0.003150 -0.003848 -0.072655 11 H -0.051921 -0.005158 -0.000036 0.001168 0.002836 -0.008306 12 H -0.053212 0.003677 -0.000474 0.006727 0.001021 0.004284 13 H -0.055575 -0.009968 -0.000928 -0.000360 -0.000615 -0.004728 14 H 0.086210 -0.009806 0.003070 -0.002612 0.003065 -0.009196 15 S -0.050823 0.012162 0.001473 -0.000361 0.001516 0.004016 16 H 0.004382 -0.001070 0.000012 -0.000100 0.000012 0.000185 7 8 9 10 11 12 1 N -0.053200 -0.051817 -0.055743 0.237264 -0.051921 -0.053212 2 C 0.003926 -0.005405 -0.009945 -0.069076 -0.005158 0.003677 3 H 0.001061 0.002815 -0.000606 -0.008522 -0.000036 -0.000474 4 H 0.006717 0.001149 -0.000356 0.003150 0.001168 0.006727 5 H -0.000472 -0.000040 -0.000926 -0.003848 0.002836 0.001021 6 C 0.437026 0.422280 0.423172 -0.072655 -0.008306 0.004284 7 H 0.609945 -0.024135 -0.020985 0.004047 -0.000244 0.007901 8 H -0.024135 0.633307 -0.008252 -0.008311 -0.000928 -0.000243 9 H -0.020985 -0.008252 0.647690 -0.004507 -0.000021 0.001905 10 C 0.004047 -0.008311 -0.004507 4.637634 0.422249 0.436976 11 H -0.000244 -0.000928 -0.000021 0.422249 0.632804 -0.024075 12 H 0.007901 -0.000243 0.001905 0.436976 -0.024075 0.610062 13 H 0.001889 -0.000027 0.001354 0.423193 -0.008228 -0.021021 14 H -0.001643 0.002886 0.001228 -0.009103 0.002902 -0.001639 15 S -0.000133 0.001826 -0.000541 0.004062 0.001765 -0.000135 16 H 0.000068 0.000022 -0.000229 0.000175 0.000022 0.000070 13 14 15 16 1 N -0.055575 0.086210 -0.050823 0.004382 2 C -0.009968 -0.009806 0.012162 -0.001070 3 H -0.000928 0.003070 0.001473 0.000012 4 H -0.000360 -0.002612 -0.000361 -0.000100 5 H -0.000615 0.003065 0.001516 0.000012 6 C -0.004728 -0.009196 0.004016 0.000185 7 H 0.001889 -0.001643 -0.000133 0.000068 8 H -0.000027 0.002886 0.001826 0.000022 9 H 0.001354 0.001228 -0.000541 -0.000229 10 C 0.423193 -0.009103 0.004062 0.000175 11 H -0.008228 0.002902 0.001765 0.000022 12 H -0.021021 -0.001639 -0.000135 0.000070 13 H 0.648149 0.001246 -0.000555 -0.000222 14 H 0.001246 0.496174 0.294049 -0.003659 15 S -0.000555 0.294049 15.658406 0.343837 16 H -0.000222 -0.003659 0.343837 0.600181 Mulliken charges: 1 1 N -0.183365 2 C -0.016024 3 H 0.030889 4 H 0.011286 5 H 0.030580 6 C 0.007181 7 H 0.028230 8 H 0.034869 9 H 0.026762 10 C 0.007273 11 H 0.035172 12 H 0.028176 13 H 0.026395 14 H 0.146827 15 S -0.270564 16 H 0.056314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183365 2 C 0.056730 6 C 0.097042 10 C 0.097016 15 S -0.067423 APT charges: 1 1 N -0.730219 2 C 0.320283 3 H -0.008857 4 H -0.080935 5 H -0.009001 6 C 0.325550 7 H -0.083732 8 H -0.007956 9 H -0.013037 10 C 0.325569 11 H -0.007855 12 H -0.083736 13 H -0.013162 14 H 0.361696 15 S -0.326763 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730219 2 C 0.221490 6 C 0.220825 10 C 0.220816 15 S 0.067087 Electronic spatial extent (au): = 929.4597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6736 Y= -0.8315 Z= 0.0001 Tot= 2.7999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8848 YY= -39.8777 ZZ= -43.0009 XY= -2.7119 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6303 YY= 3.3768 ZZ= 0.2536 XY= -2.7119 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1568 YYY= -1.7386 ZZZ= 0.0010 XYY= 1.6766 XXY= -8.2628 XXZ= 0.0001 XZZ= -6.1632 YZZ= 0.0040 YYZ= -0.0004 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8311 YYYY= -220.3641 ZZZZ= -219.9081 XXXY= -48.2665 XXXZ= 0.0003 YYYX= -27.0190 YYYZ= 0.0015 ZZZX= 0.0113 ZZZY= 0.0017 XXYY= -179.4374 XXZZ= -198.1622 YYZZ= -74.1356 XXYZ= 0.0001 YYXZ= -0.0129 ZZXY= -8.6323 N-N= 2.356415268650D+02 E-N=-1.825770968312D+03 KE= 5.723939279359D+02 Exact polarizability: 90.691 0.787 74.234 0.000 0.000 75.397 Approx polarizability: 117.866 -0.313 106.405 0.000 -0.001 103.033 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000276 -0.000000109 0.000000141 2 6 -0.000000188 0.000002597 0.000007103 3 1 0.000010566 0.000002084 -0.000009785 4 1 0.000003094 0.000000025 0.000014829 5 1 -0.000013493 -0.000004615 -0.000003854 6 6 -0.000000522 -0.000006510 -0.000001519 7 1 0.000002762 -0.000011932 -0.000007023 8 1 -0.000012720 0.000005447 -0.000002002 9 1 0.000009990 0.000006875 0.000006327 10 6 0.000000559 0.000004184 -0.000005576 11 1 0.000010068 -0.000008904 0.000002611 12 1 0.000002764 0.000011866 -0.000007024 13 1 -0.000012561 -0.000001074 0.000005622 14 1 0.000000010 0.000000058 -0.000000009 15 16 -0.000000185 0.000000075 0.000000247 16 1 0.000000131 -0.000000068 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014829 RMS 0.000006404 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 5 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6532502072 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6421618347 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.42D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.91D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000007 -0.000011 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016612416 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68797970D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.60D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.50D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.50D-06 2.38D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.60D-09 9.74D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.63D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.91D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20063 -10.20063 -10.20062 Alpha occ. eigenvalues -- -7.91268 -5.87552 -5.87245 -5.86775 -0.93968 Alpha occ. eigenvalues -- -0.72149 -0.72134 -0.71536 -0.60715 -0.48920 Alpha occ. eigenvalues -- -0.48373 -0.48348 -0.41747 -0.40984 -0.40931 Alpha occ. eigenvalues -- -0.38492 -0.37934 -0.37920 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23658 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03138 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04799 0.05433 0.05919 Alpha virt. eigenvalues -- 0.06216 0.08302 0.08852 0.08926 0.10096 Alpha virt. eigenvalues -- 0.10607 0.10811 0.11464 0.12243 0.12464 Alpha virt. eigenvalues -- 0.13908 0.14110 0.16268 0.16635 0.16933 Alpha virt. eigenvalues -- 0.17494 0.18311 0.19541 0.19617 0.19752 Alpha virt. eigenvalues -- 0.19823 0.20398 0.20971 0.21992 0.22765 Alpha virt. eigenvalues -- 0.23228 0.24276 0.24861 0.25263 0.25605 Alpha virt. eigenvalues -- 0.26202 0.26520 0.26614 0.26630 0.27262 Alpha virt. eigenvalues -- 0.28077 0.28630 0.28726 0.28770 0.29518 Alpha virt. eigenvalues -- 0.29687 0.30082 0.31213 0.32434 0.32911 Alpha virt. eigenvalues -- 0.33405 0.33624 0.34359 0.34397 0.35678 Alpha virt. eigenvalues -- 0.35796 0.36493 0.36864 0.37177 0.37339 Alpha virt. eigenvalues -- 0.38217 0.38889 0.38892 0.40240 0.41364 Alpha virt. eigenvalues -- 0.42184 0.42976 0.43049 0.44204 0.44650 Alpha virt. eigenvalues -- 0.44801 0.46089 0.46106 0.47099 0.47604 Alpha virt. eigenvalues -- 0.48061 0.48681 0.49194 0.49854 0.49898 Alpha virt. eigenvalues -- 0.50958 0.52648 0.53906 0.54666 0.55549 Alpha virt. eigenvalues -- 0.55789 0.56309 0.56881 0.57584 0.58199 Alpha virt. eigenvalues -- 0.59787 0.59836 0.60202 0.61198 0.63743 Alpha virt. eigenvalues -- 0.64381 0.64684 0.65124 0.67450 0.67569 Alpha virt. eigenvalues -- 0.67973 0.73415 0.73665 0.74559 0.75028 Alpha virt. eigenvalues -- 0.76843 0.78271 0.78685 0.79460 0.81216 Alpha virt. eigenvalues -- 0.81901 0.82920 0.83222 0.84251 0.87198 Alpha virt. eigenvalues -- 0.87709 0.88209 0.88353 0.88896 0.91472 Alpha virt. eigenvalues -- 0.92777 0.93336 0.93371 0.96485 0.97372 Alpha virt. eigenvalues -- 0.99243 0.99296 1.00752 1.01094 1.02746 Alpha virt. eigenvalues -- 1.03027 1.03989 1.04657 1.04790 1.05923 Alpha virt. eigenvalues -- 1.06627 1.08898 1.09452 1.09806 1.10513 Alpha virt. eigenvalues -- 1.11191 1.12322 1.12908 1.12994 1.14238 Alpha virt. eigenvalues -- 1.15942 1.16130 1.17692 1.18728 1.19131 Alpha virt. eigenvalues -- 1.21201 1.23618 1.23746 1.24734 1.24792 Alpha virt. eigenvalues -- 1.25480 1.26041 1.26629 1.29902 1.31718 Alpha virt. eigenvalues -- 1.32258 1.32294 1.32881 1.36157 1.37583 Alpha virt. eigenvalues -- 1.37902 1.38342 1.40545 1.42131 1.44167 Alpha virt. eigenvalues -- 1.44332 1.45711 1.45835 1.47231 1.47950 Alpha virt. eigenvalues -- 1.49399 1.49812 1.50275 1.56917 1.57539 Alpha virt. eigenvalues -- 1.58754 1.59943 1.61008 1.61376 1.65532 Alpha virt. eigenvalues -- 1.66232 1.67806 1.73403 1.75812 1.80072 Alpha virt. eigenvalues -- 1.80377 1.83658 1.84208 1.84456 1.88761 Alpha virt. eigenvalues -- 1.89363 1.89816 1.94997 1.98645 1.99071 Alpha virt. eigenvalues -- 2.00160 2.03447 2.04027 2.04274 2.05696 Alpha virt. eigenvalues -- 2.06798 2.07781 2.09483 2.09880 2.13887 Alpha virt. eigenvalues -- 2.14752 2.14958 2.16199 2.16614 2.17020 Alpha virt. eigenvalues -- 2.17870 2.20410 2.20819 2.22362 2.23562 Alpha virt. eigenvalues -- 2.24226 2.26028 2.26119 2.27422 2.29414 Alpha virt. eigenvalues -- 2.30054 2.31758 2.33477 2.34080 2.34428 Alpha virt. eigenvalues -- 2.37153 2.37920 2.38583 2.40556 2.42909 Alpha virt. eigenvalues -- 2.44029 2.47466 2.48440 2.51320 2.52794 Alpha virt. eigenvalues -- 2.52830 2.54401 2.54598 2.55214 2.56149 Alpha virt. eigenvalues -- 2.56725 2.57498 2.58684 2.60960 2.62230 Alpha virt. eigenvalues -- 2.66730 2.68362 2.68419 2.69286 2.70257 Alpha virt. eigenvalues -- 2.70552 2.71193 2.71244 2.73777 2.76909 Alpha virt. eigenvalues -- 2.77780 2.79521 2.81065 2.82287 2.83575 Alpha virt. eigenvalues -- 2.84564 2.87723 2.87832 2.87927 2.90047 Alpha virt. eigenvalues -- 2.90105 2.92002 2.92581 2.93047 2.94330 Alpha virt. eigenvalues -- 2.95731 2.96198 2.96518 2.99044 2.99423 Alpha virt. eigenvalues -- 3.01072 3.01601 3.02085 3.02760 3.04352 Alpha virt. eigenvalues -- 3.05415 3.06723 3.06948 3.07507 3.09823 Alpha virt. eigenvalues -- 3.12679 3.15616 3.16799 3.17838 3.18424 Alpha virt. eigenvalues -- 3.19479 3.20519 3.24685 3.25111 3.26742 Alpha virt. eigenvalues -- 3.27803 3.30963 3.31605 3.32613 3.33108 Alpha virt. eigenvalues -- 3.33168 3.35257 3.36213 3.38732 3.40047 Alpha virt. eigenvalues -- 3.40422 3.41807 3.44901 3.45132 3.46258 Alpha virt. eigenvalues -- 3.47139 3.49723 3.50228 3.55103 3.55182 Alpha virt. eigenvalues -- 3.55495 3.55716 3.58225 3.59013 3.62438 Alpha virt. eigenvalues -- 3.62691 3.66619 3.67338 3.67516 3.69617 Alpha virt. eigenvalues -- 3.74986 3.75205 3.76416 3.76731 3.81318 Alpha virt. eigenvalues -- 3.81772 3.82161 3.90707 3.91021 3.91031 Alpha virt. eigenvalues -- 3.95266 3.95864 3.96530 3.97067 3.98029 Alpha virt. eigenvalues -- 3.99957 4.01557 4.03094 4.03736 4.07576 Alpha virt. eigenvalues -- 4.09034 4.09060 4.14068 4.14167 4.21038 Alpha virt. eigenvalues -- 4.21365 4.24923 4.25785 4.29469 4.37198 Alpha virt. eigenvalues -- 4.42500 4.44112 4.48022 4.48644 4.53603 Alpha virt. eigenvalues -- 4.60463 4.81728 4.83051 4.90583 5.10898 Alpha virt. eigenvalues -- 5.11299 5.15632 5.18493 5.28493 5.28805 Alpha virt. eigenvalues -- 5.46223 5.46576 5.52483 5.52606 5.57483 Alpha virt. eigenvalues -- 5.58784 5.69143 5.69286 5.72531 5.73122 Alpha virt. eigenvalues -- 5.76917 5.77430 5.77849 5.77910 5.79583 Alpha virt. eigenvalues -- 5.81840 5.82350 5.83452 5.83574 5.84064 Alpha virt. eigenvalues -- 5.85785 5.87542 5.90555 5.90726 5.90783 Alpha virt. eigenvalues -- 5.92874 5.92985 5.93325 5.94360 5.95071 Alpha virt. eigenvalues -- 5.99746 5.99874 6.05257 6.05771 6.06123 Alpha virt. eigenvalues -- 6.06554 6.06626 6.13363 6.14341 6.17243 Alpha virt. eigenvalues -- 6.21285 6.23112 6.23744 6.23819 6.26393 Alpha virt. eigenvalues -- 6.27033 6.28017 6.30262 6.30648 6.32312 Alpha virt. eigenvalues -- 6.33598 6.35500 6.35616 6.36720 6.38179 Alpha virt. eigenvalues -- 6.38677 6.39259 6.43298 6.45992 6.46650 Alpha virt. eigenvalues -- 6.47609 6.47962 6.50166 6.51097 6.52376 Alpha virt. eigenvalues -- 6.55392 6.55848 6.59817 6.64605 6.65313 Alpha virt. eigenvalues -- 6.68606 6.68783 6.69619 6.70348 6.75053 Alpha virt. eigenvalues -- 6.75429 6.76628 6.80043 6.80527 6.82753 Alpha virt. eigenvalues -- 6.83038 6.85122 6.87528 6.88085 6.94215 Alpha virt. eigenvalues -- 6.99962 7.01228 7.01774 7.05747 7.06116 Alpha virt. eigenvalues -- 7.08607 7.16537 7.17525 7.22091 7.24501 Alpha virt. eigenvalues -- 7.25746 7.36565 7.37065 7.37440 7.38102 Alpha virt. eigenvalues -- 7.39772 7.40219 7.40268 7.42388 7.43563 Alpha virt. eigenvalues -- 7.43973 7.48366 7.48589 7.48643 7.49880 Alpha virt. eigenvalues -- 7.50154 7.50426 7.50484 7.57282 7.57320 Alpha virt. eigenvalues -- 7.63417 7.66422 7.66642 7.68744 7.72622 Alpha virt. eigenvalues -- 7.73465 7.73921 7.75597 7.78255 7.80110 Alpha virt. eigenvalues -- 7.80285 7.81571 7.82467 7.85014 7.86081 Alpha virt. eigenvalues -- 7.86149 7.95404 7.96302 7.97039 7.98703 Alpha virt. eigenvalues -- 7.98819 7.99444 8.02049 8.03419 8.04229 Alpha virt. eigenvalues -- 8.05404 8.05764 8.07848 8.09352 8.13466 Alpha virt. eigenvalues -- 8.13546 8.14261 8.14649 8.17040 8.18622 Alpha virt. eigenvalues -- 8.19309 8.19379 8.22248 8.22424 8.23656 Alpha virt. eigenvalues -- 8.23793 8.26903 8.33795 8.36456 8.36573 Alpha virt. eigenvalues -- 8.38969 8.39669 8.40272 8.41303 8.41842 Alpha virt. eigenvalues -- 8.44930 8.45795 8.48040 8.48373 8.49456 Alpha virt. eigenvalues -- 8.49656 8.51452 8.51792 8.52176 8.52796 Alpha virt. eigenvalues -- 8.54322 8.58009 8.58901 8.58932 8.60502 Alpha virt. eigenvalues -- 8.60644 8.63830 8.66868 8.67705 8.71063 Alpha virt. eigenvalues -- 8.73485 8.79456 8.85610 8.85840 8.87891 Alpha virt. eigenvalues -- 8.89588 8.89799 8.90649 8.91558 8.91857 Alpha virt. eigenvalues -- 8.93682 8.96732 8.98164 8.98410 9.00668 Alpha virt. eigenvalues -- 9.01899 9.03652 9.05554 9.06081 9.07466 Alpha virt. eigenvalues -- 9.08908 9.13380 9.13522 9.13658 9.16665 Alpha virt. eigenvalues -- 9.17094 9.23328 9.31581 9.42960 9.43519 Alpha virt. eigenvalues -- 9.48851 9.67734 9.72926 9.73485 9.76958 Alpha virt. eigenvalues -- 9.79349 9.79503 9.81262 9.83882 9.84594 Alpha virt. eigenvalues -- 9.85360 9.88355 9.88631 9.88755 9.90448 Alpha virt. eigenvalues -- 9.91115 9.93495 9.94867 9.95231 10.12115 Alpha virt. eigenvalues -- 10.12587 10.13104 10.22526 10.22609 10.25990 Alpha virt. eigenvalues -- 10.27865 10.27934 10.32755 10.40840 10.42991 Alpha virt. eigenvalues -- 10.44858 10.46054 10.58344 10.58652 10.62324 Alpha virt. eigenvalues -- 10.62424 10.68562 10.71197 10.78009 11.01356 Alpha virt. eigenvalues -- 11.35758 11.35891 12.09019 12.29677 12.33100 Alpha virt. eigenvalues -- 12.33837 12.35113 12.35587 12.44251 13.29097 Alpha virt. eigenvalues -- 13.36582 13.36894 24.76585 28.76146 29.05408 Alpha virt. eigenvalues -- 29.09817 29.09969 29.14175 29.18889 38.10140 Alpha virt. eigenvalues -- 84.18535 148.14885 148.15332 148.15642 197.46188 Alpha virt. eigenvalues -- 451.22644 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929309 0.222025 -0.054405 -0.052118 -0.054405 0.237226 2 C 0.222025 4.663747 0.427907 0.433982 0.427907 -0.069086 3 H -0.054405 0.427907 0.636330 -0.022130 -0.012721 -0.003726 4 H -0.052118 0.433982 -0.022130 0.632650 -0.022130 0.003061 5 H -0.054405 0.427907 -0.012721 -0.022130 0.636330 -0.008530 6 C 0.237226 -0.069086 -0.003726 0.003061 -0.008530 4.637726 7 H -0.053202 0.003790 0.001043 0.006720 -0.000480 0.437026 8 H -0.051809 -0.005258 0.002833 0.001161 -0.000034 0.422237 9 H -0.055620 -0.009931 -0.000608 -0.000353 -0.000927 0.423167 10 C 0.237226 -0.069086 -0.008530 0.003061 -0.003726 -0.072616 11 H -0.051809 -0.005258 -0.000034 0.001161 0.002833 -0.008326 12 H -0.053202 0.003790 -0.000480 0.006720 0.001043 0.004160 13 H -0.055620 -0.009931 -0.000927 -0.000353 -0.000608 -0.004622 14 H 0.086165 -0.009709 0.003078 -0.002609 0.003078 -0.009163 15 S -0.050770 0.012161 0.001511 -0.000357 0.001511 0.004076 16 H 0.004408 -0.001070 0.000012 -0.000100 0.000012 0.000173 7 8 9 10 11 12 1 N -0.053202 -0.051809 -0.055620 0.237226 -0.051809 -0.053202 2 C 0.003790 -0.005258 -0.009931 -0.069086 -0.005258 0.003790 3 H 0.001043 0.002833 -0.000608 -0.008530 -0.000034 -0.000480 4 H 0.006720 0.001161 -0.000353 0.003061 0.001161 0.006720 5 H -0.000480 -0.000034 -0.000927 -0.003726 0.002833 0.001043 6 C 0.437026 0.422237 0.423167 -0.072616 -0.008326 0.004160 7 H 0.610109 -0.024050 -0.021024 0.004160 -0.000241 0.007932 8 H -0.024050 0.633061 -0.008205 -0.008326 -0.000929 -0.000241 9 H -0.021024 -0.008205 0.647875 -0.004622 -0.000031 0.001897 10 C 0.004160 -0.008326 -0.004622 4.637726 0.422237 0.437026 11 H -0.000241 -0.000929 -0.000031 0.422237 0.633061 -0.024050 12 H 0.007932 -0.000241 0.001897 0.437026 -0.024050 0.610109 13 H 0.001897 -0.000031 0.001344 0.423167 -0.008205 -0.021024 14 H -0.001641 0.002908 0.001224 -0.009163 0.002908 -0.001641 15 S -0.000137 0.001755 -0.000549 0.004076 0.001755 -0.000137 16 H 0.000068 0.000023 -0.000231 0.000173 0.000023 0.000068 13 14 15 16 1 N -0.055620 0.086165 -0.050770 0.004408 2 C -0.009931 -0.009709 0.012161 -0.001070 3 H -0.000927 0.003078 0.001511 0.000012 4 H -0.000353 -0.002609 -0.000357 -0.000100 5 H -0.000608 0.003078 0.001511 0.000012 6 C -0.004622 -0.009163 0.004076 0.000173 7 H 0.001897 -0.001641 -0.000137 0.000068 8 H -0.000031 0.002908 0.001755 0.000023 9 H 0.001344 0.001224 -0.000549 -0.000231 10 C 0.423167 -0.009163 0.004076 0.000173 11 H -0.008205 0.002908 0.001755 0.000023 12 H -0.021024 -0.001641 -0.000137 0.000068 13 H 0.647875 0.001224 -0.000549 -0.000231 14 H 0.001224 0.496006 0.294106 -0.003651 15 S -0.000549 0.294106 15.658361 0.343804 16 H -0.000231 -0.003651 0.343804 0.600205 Mulliken charges: 1 1 N -0.183400 2 C -0.015979 3 H 0.030845 4 H 0.011633 5 H 0.030845 6 C 0.007216 7 H 0.028028 8 H 0.034904 9 H 0.026593 10 C 0.007216 11 H 0.034904 12 H 0.028028 13 H 0.026593 14 H 0.146878 15 S -0.270617 16 H 0.056312 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183400 2 C 0.057344 6 C 0.096741 10 C 0.096741 15 S -0.067426 APT charges: 1 1 N -0.730211 2 C 0.320287 3 H -0.008922 4 H -0.080953 5 H -0.008922 6 C 0.325571 7 H -0.083728 8 H -0.007849 9 H -0.013177 10 C 0.325571 11 H -0.007849 12 H -0.083728 13 H -0.013177 14 H 0.361713 15 S -0.326780 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730211 2 C 0.221491 6 C 0.220816 10 C 0.220816 15 S 0.067087 Electronic spatial extent (au): = 929.4566 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6734 Y= -0.8305 Z= 0.0000 Tot= 2.7995 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8837 YY= -39.8802 ZZ= -42.9990 XY= -2.7142 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6294 YY= 3.3740 ZZ= 0.2553 XY= -2.7142 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1512 YYY= -1.7242 ZZZ= 0.0000 XYY= 1.6836 XXY= -8.2660 XXZ= 0.0000 XZZ= -6.1711 YZZ= 0.0085 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8068 YYYY= -220.4726 ZZZZ= -219.8159 XXXY= -48.2844 XXXZ= 0.0000 YYYX= -27.0767 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.4487 XXZZ= -198.1511 YYZZ= -74.1288 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6499 N-N= 2.356421618347D+02 E-N=-1.825772220090D+03 KE= 5.723939436539D+02 Exact polarizability: 90.692 0.796 74.244 0.000 0.000 75.387 Approx polarizability: 117.867 -0.302 106.416 0.000 0.000 103.022 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000002077 -0.000006327 0.000000000 2 6 -0.000032146 -0.000015240 0.000000000 3 1 -0.000004193 -0.000000284 0.000000024 4 1 -0.000002965 -0.000004413 0.000000000 5 1 -0.000004193 -0.000000284 -0.000000024 6 6 0.000015456 0.000008221 0.000017899 7 1 0.000005889 0.000016974 0.000012542 8 1 0.000016400 -0.000010984 -0.000004207 9 1 -0.000015790 -0.000001342 -0.000006037 10 6 0.000015456 0.000008221 -0.000017899 11 1 0.000016400 -0.000010984 0.000004207 12 1 0.000005889 0.000016974 -0.000012542 13 1 -0.000015790 -0.000001342 0.000006037 14 1 -0.000000027 0.000001562 0.000000000 15 16 0.000003341 -0.000000319 0.000000000 16 1 -0.000001647 -0.000000431 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032146 RMS 0.000010200 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 6 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6520095771 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6409213154 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= -0.000007 0.000011 0.000000 Rot= 1.000000 0.000000 0.000000 0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016612417 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68437394D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.00D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.52D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.52D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.58D-09 9.75D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.62D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.89D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20063 -10.20063 -10.20061 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93967 Alpha occ. eigenvalues -- -0.72143 -0.72139 -0.71536 -0.60715 -0.48920 Alpha occ. eigenvalues -- -0.48374 -0.48347 -0.41743 -0.40996 -0.40923 Alpha occ. eigenvalues -- -0.38491 -0.37930 -0.37923 -0.34591 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01502 0.01697 0.03136 Alpha virt. eigenvalues -- 0.04156 0.04406 0.04802 0.05433 0.05914 Alpha virt. eigenvalues -- 0.06218 0.08301 0.08842 0.08934 0.10095 Alpha virt. eigenvalues -- 0.10622 0.10812 0.11459 0.12243 0.12462 Alpha virt. eigenvalues -- 0.13898 0.14107 0.16266 0.16643 0.16935 Alpha virt. eigenvalues -- 0.17497 0.18316 0.19544 0.19614 0.19753 Alpha virt. eigenvalues -- 0.19831 0.20378 0.20972 0.21988 0.22766 Alpha virt. eigenvalues -- 0.23233 0.24271 0.24859 0.25252 0.25615 Alpha virt. eigenvalues -- 0.26186 0.26530 0.26609 0.26631 0.27253 Alpha virt. eigenvalues -- 0.28094 0.28657 0.28728 0.28746 0.29512 Alpha virt. eigenvalues -- 0.29688 0.30076 0.31211 0.32431 0.32926 Alpha virt. eigenvalues -- 0.33396 0.33628 0.34360 0.34396 0.35683 Alpha virt. eigenvalues -- 0.35801 0.36490 0.36868 0.37171 0.37342 Alpha virt. eigenvalues -- 0.38223 0.38884 0.38899 0.40226 0.41324 Alpha virt. eigenvalues -- 0.42184 0.43002 0.43018 0.44201 0.44657 Alpha virt. eigenvalues -- 0.44799 0.46062 0.46098 0.47092 0.47627 Alpha virt. eigenvalues -- 0.48038 0.48703 0.49202 0.49877 0.49920 Alpha virt. eigenvalues -- 0.50969 0.52637 0.53953 0.54608 0.55583 Alpha virt. eigenvalues -- 0.55771 0.56275 0.56859 0.57618 0.58183 Alpha virt. eigenvalues -- 0.59749 0.59885 0.60202 0.61203 0.63787 Alpha virt. eigenvalues -- 0.64454 0.64596 0.65117 0.67446 0.67580 Alpha virt. eigenvalues -- 0.67939 0.73408 0.73664 0.74542 0.75042 Alpha virt. eigenvalues -- 0.76823 0.78264 0.78684 0.79435 0.81249 Alpha virt. eigenvalues -- 0.81898 0.82920 0.83206 0.84283 0.87184 Alpha virt. eigenvalues -- 0.87714 0.88219 0.88333 0.88909 0.91500 Alpha virt. eigenvalues -- 0.92776 0.93333 0.93378 0.96491 0.97397 Alpha virt. eigenvalues -- 0.99215 0.99316 1.00742 1.01086 1.02715 Alpha virt. eigenvalues -- 1.03024 1.03978 1.04657 1.04865 1.05951 Alpha virt. eigenvalues -- 1.06608 1.08882 1.09463 1.09889 1.10487 Alpha virt. eigenvalues -- 1.11239 1.12282 1.12929 1.12993 1.14216 Alpha virt. eigenvalues -- 1.15983 1.16119 1.17722 1.18759 1.19111 Alpha virt. eigenvalues -- 1.21183 1.23615 1.23751 1.24708 1.24815 Alpha virt. eigenvalues -- 1.25433 1.26051 1.26635 1.29981 1.31626 Alpha virt. eigenvalues -- 1.32252 1.32275 1.32953 1.36153 1.37583 Alpha virt. eigenvalues -- 1.37924 1.38331 1.40580 1.42118 1.44188 Alpha virt. eigenvalues -- 1.44264 1.45677 1.45845 1.47285 1.47937 Alpha virt. eigenvalues -- 1.49407 1.49878 1.50213 1.56887 1.57523 Alpha virt. eigenvalues -- 1.58793 1.59985 1.60957 1.61361 1.65514 Alpha virt. eigenvalues -- 1.66234 1.67798 1.73392 1.75751 1.80059 Alpha virt. eigenvalues -- 1.80419 1.83677 1.84153 1.84512 1.88741 Alpha virt. eigenvalues -- 1.89329 1.89839 1.94992 1.98668 1.99028 Alpha virt. eigenvalues -- 2.00197 2.03411 2.04097 2.04276 2.05711 Alpha virt. eigenvalues -- 2.06718 2.07796 2.09471 2.09972 2.13857 Alpha virt. eigenvalues -- 2.14789 2.14969 2.16240 2.16532 2.17014 Alpha virt. eigenvalues -- 2.17828 2.20403 2.20828 2.22349 2.23608 Alpha virt. eigenvalues -- 2.24187 2.26063 2.26115 2.27530 2.29414 Alpha virt. eigenvalues -- 2.29998 2.31696 2.33511 2.34064 2.34469 Alpha virt. eigenvalues -- 2.37169 2.37903 2.38564 2.40567 2.42910 Alpha virt. eigenvalues -- 2.44028 2.47492 2.48419 2.51310 2.52807 Alpha virt. eigenvalues -- 2.52869 2.54439 2.54628 2.55222 2.56116 Alpha virt. eigenvalues -- 2.56775 2.57398 2.58669 2.61007 2.62257 Alpha virt. eigenvalues -- 2.66724 2.68347 2.68383 2.69392 2.70198 Alpha virt. eigenvalues -- 2.70566 2.71144 2.71304 2.73777 2.76920 Alpha virt. eigenvalues -- 2.77679 2.79576 2.81126 2.82288 2.83612 Alpha virt. eigenvalues -- 2.84395 2.87740 2.87756 2.88031 2.90099 Alpha virt. eigenvalues -- 2.90104 2.91874 2.92635 2.93099 2.94281 Alpha virt. eigenvalues -- 2.95726 2.96188 2.96614 2.99057 2.99464 Alpha virt. eigenvalues -- 3.01137 3.01520 3.01975 3.02834 3.04354 Alpha virt. eigenvalues -- 3.05471 3.06687 3.06951 3.07512 3.09834 Alpha virt. eigenvalues -- 3.12715 3.15573 3.16709 3.17828 3.18445 Alpha virt. eigenvalues -- 3.19510 3.20557 3.24713 3.25142 3.26723 Alpha virt. eigenvalues -- 3.27754 3.30966 3.31553 3.32651 3.33065 Alpha virt. eigenvalues -- 3.33104 3.35226 3.36256 3.38678 3.40153 Alpha virt. eigenvalues -- 3.40390 3.41786 3.44932 3.45161 3.46243 Alpha virt. eigenvalues -- 3.47142 3.49725 3.50203 3.55099 3.55136 Alpha virt. eigenvalues -- 3.55496 3.55680 3.58332 3.58945 3.62466 Alpha virt. eigenvalues -- 3.62736 3.66571 3.67304 3.67444 3.69634 Alpha virt. eigenvalues -- 3.74967 3.75112 3.76441 3.76799 3.81319 Alpha virt. eigenvalues -- 3.81707 3.82233 3.90681 3.90961 3.91077 Alpha virt. eigenvalues -- 3.95225 3.95830 3.96595 3.97003 3.97986 Alpha virt. eigenvalues -- 3.99919 4.01649 4.02974 4.03862 4.07623 Alpha virt. eigenvalues -- 4.09037 4.09038 4.14025 4.14170 4.21084 Alpha virt. eigenvalues -- 4.21410 4.24926 4.25793 4.29454 4.37133 Alpha virt. eigenvalues -- 4.42498 4.44139 4.48058 4.48599 4.53610 Alpha virt. eigenvalues -- 4.60474 4.81654 4.83145 4.90558 5.10907 Alpha virt. eigenvalues -- 5.11292 5.15636 5.18484 5.28600 5.28705 Alpha virt. eigenvalues -- 5.46310 5.46492 5.52502 5.52573 5.57481 Alpha virt. eigenvalues -- 5.58736 5.69113 5.69296 5.72531 5.73118 Alpha virt. eigenvalues -- 5.76957 5.77430 5.77874 5.77888 5.79569 Alpha virt. eigenvalues -- 5.81840 5.82347 5.83407 5.83616 5.84069 Alpha virt. eigenvalues -- 5.85793 5.87528 5.90490 5.90789 5.90794 Alpha virt. eigenvalues -- 5.92859 5.93010 5.93323 5.94361 5.95077 Alpha virt. eigenvalues -- 5.99758 5.99858 6.05292 6.05724 6.06035 Alpha virt. eigenvalues -- 6.06566 6.06706 6.13356 6.14372 6.17217 Alpha virt. eigenvalues -- 6.21290 6.23103 6.23789 6.23793 6.26421 Alpha virt. eigenvalues -- 6.26974 6.27998 6.30336 6.30578 6.32305 Alpha virt. eigenvalues -- 6.33579 6.35456 6.35601 6.36775 6.38214 Alpha virt. eigenvalues -- 6.38710 6.39147 6.43331 6.45957 6.46673 Alpha virt. eigenvalues -- 6.47623 6.47971 6.50248 6.51080 6.52279 Alpha virt. eigenvalues -- 6.55412 6.55848 6.59817 6.64594 6.65308 Alpha virt. eigenvalues -- 6.68611 6.68775 6.69592 6.70403 6.75007 Alpha virt. eigenvalues -- 6.75448 6.76663 6.79989 6.80524 6.82714 Alpha virt. eigenvalues -- 6.83148 6.85131 6.87530 6.88078 6.94237 Alpha virt. eigenvalues -- 6.99931 7.01217 7.01827 7.05747 7.06101 Alpha virt. eigenvalues -- 7.08636 7.16538 7.17478 7.22111 7.24509 Alpha virt. eigenvalues -- 7.25717 7.36565 7.37136 7.37374 7.38076 Alpha virt. eigenvalues -- 7.39782 7.40135 7.40266 7.42413 7.43584 Alpha virt. eigenvalues -- 7.43953 7.48355 7.48533 7.48634 7.49848 Alpha virt. eigenvalues -- 7.50125 7.50428 7.50598 7.57249 7.57382 Alpha virt. eigenvalues -- 7.63402 7.66409 7.66648 7.68746 7.72619 Alpha virt. eigenvalues -- 7.73401 7.73990 7.75623 7.78255 7.80014 Alpha virt. eigenvalues -- 7.80390 7.81601 7.82457 7.84993 7.86005 Alpha virt. eigenvalues -- 7.86192 7.95329 7.96412 7.97052 7.98729 Alpha virt. eigenvalues -- 7.98811 7.99429 8.02050 8.03395 8.04150 Alpha virt. eigenvalues -- 8.05437 8.05787 8.07795 8.09422 8.13499 Alpha virt. eigenvalues -- 8.13556 8.14203 8.14672 8.17053 8.18751 Alpha virt. eigenvalues -- 8.19273 8.19293 8.22272 8.22405 8.23657 Alpha virt. eigenvalues -- 8.23774 8.26946 8.33796 8.36388 8.36634 Alpha virt. eigenvalues -- 8.38907 8.39615 8.40352 8.41366 8.41808 Alpha virt. eigenvalues -- 8.45005 8.45705 8.48035 8.48437 8.49437 Alpha virt. eigenvalues -- 8.49651 8.51440 8.51819 8.52163 8.52797 Alpha virt. eigenvalues -- 8.54321 8.57964 8.58838 8.58973 8.60576 Alpha virt. eigenvalues -- 8.60600 8.63764 8.67095 8.67617 8.71035 Alpha virt. eigenvalues -- 8.73440 8.79481 8.85548 8.85843 8.87855 Alpha virt. eigenvalues -- 8.89570 8.89838 8.90652 8.91558 8.91866 Alpha virt. eigenvalues -- 8.93680 8.96782 8.98163 8.98378 9.00635 Alpha virt. eigenvalues -- 9.01964 9.03648 9.05584 9.06085 9.07337 Alpha virt. eigenvalues -- 9.08956 9.13338 9.13608 9.13617 9.16718 Alpha virt. eigenvalues -- 9.17042 9.23278 9.31586 9.42919 9.43559 Alpha virt. eigenvalues -- 9.48854 9.67717 9.72883 9.73481 9.77029 Alpha virt. eigenvalues -- 9.79388 9.79454 9.81265 9.83791 9.84737 Alpha virt. eigenvalues -- 9.85340 9.88396 9.88642 9.88676 9.90395 Alpha virt. eigenvalues -- 9.91142 9.93491 9.94837 9.95307 10.12126 Alpha virt. eigenvalues -- 10.12586 10.13085 10.22562 10.22562 10.25972 Alpha virt. eigenvalues -- 10.27897 10.27902 10.32770 10.40847 10.42955 Alpha virt. eigenvalues -- 10.44908 10.45940 10.58286 10.58714 10.62306 Alpha virt. eigenvalues -- 10.62420 10.68571 10.71199 10.78007 11.01346 Alpha virt. eigenvalues -- 11.35819 11.35832 12.09030 12.29618 12.33136 Alpha virt. eigenvalues -- 12.33833 12.35111 12.35524 12.44303 13.29092 Alpha virt. eigenvalues -- 13.36617 13.36860 24.76581 28.76147 29.05419 Alpha virt. eigenvalues -- 29.09784 29.09999 29.14198 29.18859 38.10154 Alpha virt. eigenvalues -- 84.18532 148.14880 148.15304 148.15682 197.46202 Alpha virt. eigenvalues -- 451.22639 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929250 0.221834 -0.054155 -0.052015 -0.054155 0.237263 2 C 0.221834 4.664213 0.427879 0.434107 0.427879 -0.069053 3 H -0.054155 0.427879 0.636289 -0.022039 -0.012725 -0.003727 4 H -0.052015 0.434107 -0.022039 0.633106 -0.022039 0.002997 5 H -0.054155 0.427879 -0.012725 -0.022039 0.636289 -0.008498 6 C 0.237263 -0.069053 -0.003727 0.002997 -0.008498 4.637693 7 H -0.053211 0.003813 0.001039 0.006725 -0.000466 0.436977 8 H -0.051926 -0.005306 0.002817 0.001156 -0.000041 0.422288 9 H -0.055696 -0.009983 -0.000614 -0.000362 -0.000927 0.423195 10 C 0.237263 -0.069053 -0.008498 0.002997 -0.003727 -0.072691 11 H -0.051926 -0.005306 -0.000041 0.001156 0.002817 -0.008292 12 H -0.053211 0.003813 -0.000466 0.006725 0.001039 0.004171 13 H -0.055696 -0.009983 -0.000927 -0.000362 -0.000614 -0.004613 14 H 0.086260 -0.009901 0.003057 -0.002614 0.003057 -0.009138 15 S -0.050876 0.012164 0.001477 -0.000366 0.001477 0.004001 16 H 0.004356 -0.001069 0.000012 -0.000100 0.000012 0.000187 7 8 9 10 11 12 1 N -0.053211 -0.051926 -0.055696 0.237263 -0.051926 -0.053211 2 C 0.003813 -0.005306 -0.009983 -0.069053 -0.005306 0.003813 3 H 0.001039 0.002817 -0.000614 -0.008498 -0.000041 -0.000466 4 H 0.006725 0.001156 -0.000362 0.002997 0.001156 0.006725 5 H -0.000466 -0.000041 -0.000927 -0.003727 0.002817 0.001039 6 C 0.436977 0.422288 0.423195 -0.072691 -0.008292 0.004171 7 H 0.609898 -0.024161 -0.020982 0.004171 -0.000246 0.007870 8 H -0.024161 0.633047 -0.008274 -0.008292 -0.000926 -0.000246 9 H -0.020982 -0.008274 0.647961 -0.004613 -0.000017 0.001897 10 C 0.004171 -0.008292 -0.004613 4.637693 0.422288 0.436977 11 H -0.000246 -0.000926 -0.000017 0.422288 0.633047 -0.024161 12 H 0.007870 -0.000246 0.001897 0.436977 -0.024161 0.609898 13 H 0.001897 -0.000017 0.001364 0.423195 -0.008274 -0.020982 14 H -0.001642 0.002881 0.001250 -0.009138 0.002881 -0.001642 15 S -0.000131 0.001837 -0.000546 0.004001 0.001837 -0.000131 16 H 0.000069 0.000021 -0.000221 0.000187 0.000021 0.000069 13 14 15 16 1 N -0.055696 0.086260 -0.050876 0.004356 2 C -0.009983 -0.009901 0.012164 -0.001069 3 H -0.000927 0.003057 0.001477 0.000012 4 H -0.000362 -0.002614 -0.000366 -0.000100 5 H -0.000614 0.003057 0.001477 0.000012 6 C -0.004613 -0.009138 0.004001 0.000187 7 H 0.001897 -0.001642 -0.000131 0.000069 8 H -0.000017 0.002881 0.001837 0.000021 9 H 0.001364 0.001250 -0.000546 -0.000221 10 C 0.423195 -0.009138 0.004001 0.000187 11 H -0.008274 0.002881 0.001837 0.000021 12 H -0.020982 -0.001642 -0.000131 0.000069 13 H 0.647961 0.001250 -0.000546 -0.000221 14 H 0.001250 0.496346 0.293990 -0.003667 15 S -0.000546 0.293990 15.658452 0.343871 16 H -0.000221 -0.003667 0.343871 0.600157 Mulliken charges: 1 1 N -0.183361 2 C -0.016050 3 H 0.030622 4 H 0.010930 5 H 0.030622 6 C 0.007241 7 H 0.028380 8 H 0.035141 9 H 0.026568 10 C 0.007241 11 H 0.035141 12 H 0.028380 13 H 0.026568 14 H 0.146770 15 S -0.270512 16 H 0.056316 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183361 2 C 0.056126 6 C 0.097330 10 C 0.097330 15 S -0.067425 APT charges: 1 1 N -0.730233 2 C 0.320277 3 H -0.008935 4 H -0.080918 5 H -0.008935 6 C 0.325559 7 H -0.083744 8 H -0.007964 9 H -0.013023 10 C 0.325559 11 H -0.007964 12 H -0.083744 13 H -0.013023 14 H 0.361681 15 S -0.326748 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730233 2 C 0.221489 6 C 0.220828 10 C 0.220828 15 S 0.067088 Electronic spatial extent (au): = 929.4630 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6737 Y= -0.8325 Z= 0.0000 Tot= 2.8003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8861 YY= -39.8752 ZZ= -43.0030 XY= -2.7097 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6313 YY= 3.3795 ZZ= 0.2518 XY= -2.7097 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1621 YYY= -1.7525 ZZZ= 0.0000 XYY= 1.6696 XXY= -8.2595 XXZ= 0.0000 XZZ= -6.1551 YZZ= -0.0004 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8570 YYYY= -220.2556 ZZZZ= -220.0013 XXXY= -48.2491 XXXZ= 0.0000 YYYX= -26.9617 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.4262 XXZZ= -198.1737 YYZZ= -74.1426 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6150 N-N= 2.356409213154D+02 E-N=-1.825769700760D+03 KE= 5.723939000036D+02 Exact polarizability: 90.691 0.778 74.223 0.000 0.000 75.407 Approx polarizability: 117.864 -0.323 106.394 0.000 0.000 103.044 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000128 0.000006339 0.000000000 2 6 0.000032385 0.000015304 0.000000000 3 1 0.000004135 0.000000232 -0.000000197 4 1 0.000003075 0.000004495 0.000000000 5 1 0.000004135 0.000000232 0.000000197 6 6 -0.000016035 -0.000010576 -0.000012091 7 1 0.000002695 -0.000017093 -0.000012493 8 1 -0.000020005 0.000006082 -0.000002320 9 1 0.000012394 0.000008624 0.000007227 10 6 -0.000016035 -0.000010576 0.000012091 11 1 -0.000020005 0.000006082 0.000002320 12 1 0.000002695 -0.000017093 0.000012493 13 1 0.000012394 0.000008624 -0.000007227 14 1 0.000000179 -0.000001392 0.000000000 15 16 -0.000003784 0.000000433 0.000000000 16 1 0.000001903 0.000000284 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032385 RMS 0.000009994 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 6 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6526315225 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6415432057 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.42D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 0.000007 Rot= 1.000000 -0.000003 -0.000016 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016612414 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68441440D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.75D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.62D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.90D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20063 -10.20062 -10.20061 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93967 Alpha occ. eigenvalues -- -0.72147 -0.72136 -0.71536 -0.60715 -0.48920 Alpha occ. eigenvalues -- -0.48373 -0.48348 -0.41745 -0.40991 -0.40927 Alpha occ. eigenvalues -- -0.38492 -0.37932 -0.37921 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05433 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08302 0.08846 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10614 0.10812 0.11462 0.12243 0.12463 Alpha virt. eigenvalues -- 0.13903 0.14109 0.16267 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17496 0.18314 0.19543 0.19616 0.19752 Alpha virt. eigenvalues -- 0.19827 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23231 0.24274 0.24860 0.25258 0.25610 Alpha virt. eigenvalues -- 0.26194 0.26524 0.26611 0.26632 0.27257 Alpha virt. eigenvalues -- 0.28086 0.28643 0.28725 0.28761 0.29515 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31212 0.32433 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34356 0.34399 0.35680 Alpha virt. eigenvalues -- 0.35799 0.36492 0.36866 0.37175 0.37340 Alpha virt. eigenvalues -- 0.38220 0.38888 0.38895 0.40233 0.41344 Alpha virt. eigenvalues -- 0.42184 0.42989 0.43033 0.44203 0.44653 Alpha virt. eigenvalues -- 0.44801 0.46072 0.46105 0.47096 0.47615 Alpha virt. eigenvalues -- 0.48049 0.48692 0.49199 0.49881 0.49893 Alpha virt. eigenvalues -- 0.50963 0.52643 0.53928 0.54640 0.55566 Alpha virt. eigenvalues -- 0.55780 0.56292 0.56870 0.57601 0.58191 Alpha virt. eigenvalues -- 0.59764 0.59864 0.60202 0.61200 0.63765 Alpha virt. eigenvalues -- 0.64417 0.64639 0.65123 0.67449 0.67574 Alpha virt. eigenvalues -- 0.67956 0.73411 0.73664 0.74550 0.75035 Alpha virt. eigenvalues -- 0.76833 0.78268 0.78685 0.79447 0.81233 Alpha virt. eigenvalues -- 0.81899 0.82920 0.83214 0.84267 0.87191 Alpha virt. eigenvalues -- 0.87711 0.88219 0.88338 0.88903 0.91486 Alpha virt. eigenvalues -- 0.92777 0.93333 0.93376 0.96488 0.97384 Alpha virt. eigenvalues -- 0.99220 0.99314 1.00747 1.01091 1.02730 Alpha virt. eigenvalues -- 1.03026 1.03983 1.04655 1.04830 1.05937 Alpha virt. eigenvalues -- 1.06618 1.08890 1.09457 1.09846 1.10501 Alpha virt. eigenvalues -- 1.11214 1.12303 1.12919 1.12993 1.14227 Alpha virt. eigenvalues -- 1.15963 1.16124 1.17707 1.18744 1.19121 Alpha virt. eigenvalues -- 1.21192 1.23617 1.23749 1.24716 1.24808 Alpha virt. eigenvalues -- 1.25457 1.26045 1.26633 1.29939 1.31674 Alpha virt. eigenvalues -- 1.32240 1.32298 1.32917 1.36155 1.37583 Alpha virt. eigenvalues -- 1.37912 1.38336 1.40563 1.42125 1.44176 Alpha virt. eigenvalues -- 1.44301 1.45693 1.45840 1.47258 1.47945 Alpha virt. eigenvalues -- 1.49402 1.49846 1.50244 1.56901 1.57531 Alpha virt. eigenvalues -- 1.58774 1.59965 1.60977 1.61372 1.65519 Alpha virt. eigenvalues -- 1.66236 1.67802 1.73398 1.75781 1.80066 Alpha virt. eigenvalues -- 1.80397 1.83668 1.84179 1.84485 1.88752 Alpha virt. eigenvalues -- 1.89347 1.89828 1.94995 1.98655 1.99050 Alpha virt. eigenvalues -- 2.00179 2.03430 2.04059 2.04276 2.05703 Alpha virt. eigenvalues -- 2.06758 2.07789 2.09476 2.09927 2.13871 Alpha virt. eigenvalues -- 2.14769 2.14965 2.16217 2.16578 2.17017 Alpha virt. eigenvalues -- 2.17846 2.20408 2.20825 2.22355 2.23584 Alpha virt. eigenvalues -- 2.24207 2.26036 2.26128 2.27475 2.29413 Alpha virt. eigenvalues -- 2.30027 2.31727 2.33493 2.34069 2.34453 Alpha virt. eigenvalues -- 2.37161 2.37912 2.38574 2.40561 2.42909 Alpha virt. eigenvalues -- 2.44028 2.47479 2.48428 2.51320 2.52787 Alpha virt. eigenvalues -- 2.52859 2.54420 2.54615 2.55217 2.56130 Alpha virt. eigenvalues -- 2.56751 2.57448 2.58677 2.60985 2.62244 Alpha virt. eigenvalues -- 2.66727 2.68355 2.68401 2.69337 2.70228 Alpha virt. eigenvalues -- 2.70559 2.71162 2.71281 2.73778 2.76913 Alpha virt. eigenvalues -- 2.77730 2.79548 2.81096 2.82287 2.83596 Alpha virt. eigenvalues -- 2.84478 2.87694 2.87818 2.87992 2.90072 Alpha virt. eigenvalues -- 2.90104 2.91939 2.92606 2.93075 2.94306 Alpha virt. eigenvalues -- 2.95722 2.96202 2.96563 2.99049 2.99446 Alpha virt. eigenvalues -- 3.01103 3.01562 3.02027 3.02800 3.04353 Alpha virt. eigenvalues -- 3.05442 3.06705 3.06950 3.07509 3.09829 Alpha virt. eigenvalues -- 3.12695 3.15597 3.16755 3.17833 3.18435 Alpha virt. eigenvalues -- 3.19491 3.20540 3.24697 3.25127 3.26733 Alpha virt. eigenvalues -- 3.27779 3.30965 3.31578 3.32633 3.33097 Alpha virt. eigenvalues -- 3.33124 3.35241 3.36235 3.38704 3.40099 Alpha virt. eigenvalues -- 3.40409 3.41796 3.44915 3.45147 3.46248 Alpha virt. eigenvalues -- 3.47144 3.49723 3.50216 3.55106 3.55161 Alpha virt. eigenvalues -- 3.55487 3.55699 3.58277 3.58979 3.62452 Alpha virt. eigenvalues -- 3.62715 3.66596 3.67314 3.67488 3.69623 Alpha virt. eigenvalues -- 3.74973 3.75165 3.76428 3.76765 3.81319 Alpha virt. eigenvalues -- 3.81736 3.82201 3.90694 3.90981 3.91065 Alpha virt. eigenvalues -- 3.95243 3.95848 3.96562 3.97036 3.98007 Alpha virt. eigenvalues -- 3.99940 4.01604 4.03029 4.03803 4.07601 Alpha virt. eigenvalues -- 4.09036 4.09047 4.14046 4.14169 4.21061 Alpha virt. eigenvalues -- 4.21388 4.24924 4.25789 4.29462 4.37165 Alpha virt. eigenvalues -- 4.42499 4.44126 4.48040 4.48621 4.53607 Alpha virt. eigenvalues -- 4.60468 4.81690 4.83099 4.90571 5.10902 Alpha virt. eigenvalues -- 5.11296 5.15634 5.18488 5.28536 5.28766 Alpha virt. eigenvalues -- 5.46257 5.46543 5.52491 5.52591 5.57482 Alpha virt. eigenvalues -- 5.58760 5.69129 5.69290 5.72531 5.73120 Alpha virt. eigenvalues -- 5.76936 5.77430 5.77855 5.77905 5.79576 Alpha virt. eigenvalues -- 5.81840 5.82348 5.83426 5.83599 5.84066 Alpha virt. eigenvalues -- 5.85789 5.87535 5.90522 5.90743 5.90804 Alpha virt. eigenvalues -- 5.92847 5.93023 5.93318 5.94361 5.95074 Alpha virt. eigenvalues -- 5.99751 5.99867 6.05273 6.05747 6.06080 Alpha virt. eigenvalues -- 6.06553 6.06674 6.13360 6.14356 6.17230 Alpha virt. eigenvalues -- 6.21287 6.23108 6.23756 6.23816 6.26407 Alpha virt. eigenvalues -- 6.27003 6.28008 6.30295 6.30617 6.32308 Alpha virt. eigenvalues -- 6.33588 6.35476 6.35611 6.36748 6.38195 Alpha virt. eigenvalues -- 6.38693 6.39206 6.43315 6.45973 6.46663 Alpha virt. eigenvalues -- 6.47613 6.47969 6.50207 6.51088 6.52328 Alpha virt. eigenvalues -- 6.55402 6.55848 6.59816 6.64600 6.65311 Alpha virt. eigenvalues -- 6.68608 6.68779 6.69606 6.70375 6.75024 Alpha virt. eigenvalues -- 6.75445 6.76645 6.80015 6.80526 6.82734 Alpha virt. eigenvalues -- 6.83092 6.85126 6.87529 6.88081 6.94226 Alpha virt. eigenvalues -- 6.99946 7.01223 7.01800 7.05743 7.06112 Alpha virt. eigenvalues -- 7.08622 7.16538 7.17500 7.22103 7.24504 Alpha virt. eigenvalues -- 7.25732 7.36565 7.37101 7.37406 7.38090 Alpha virt. eigenvalues -- 7.39776 7.40161 7.40282 7.42401 7.43574 Alpha virt. eigenvalues -- 7.43963 7.48360 7.48554 7.48646 7.49869 Alpha virt. eigenvalues -- 7.50130 7.50431 7.50543 7.57260 7.57356 Alpha virt. eigenvalues -- 7.63410 7.66416 7.66644 7.68745 7.72621 Alpha virt. eigenvalues -- 7.73432 7.73957 7.75610 7.78255 7.80054 Alpha virt. eigenvalues -- 7.80345 7.81585 7.82463 7.85003 7.86035 Alpha virt. eigenvalues -- 7.86179 7.95363 7.96360 7.97045 7.98715 Alpha virt. eigenvalues -- 7.98816 7.99436 8.02050 8.03404 8.04195 Alpha virt. eigenvalues -- 8.05417 8.05775 8.07823 8.09387 8.13472 Alpha virt. eigenvalues -- 8.13560 8.14232 8.14662 8.17047 8.18680 Alpha virt. eigenvalues -- 8.19284 8.19349 8.22256 8.22418 8.23657 Alpha virt. eigenvalues -- 8.23784 8.26924 8.33795 8.36420 8.36606 Alpha virt. eigenvalues -- 8.38939 8.39641 8.40313 8.41333 8.41826 Alpha virt. eigenvalues -- 8.44966 8.45752 8.48038 8.48407 8.49444 Alpha virt. eigenvalues -- 8.49656 8.51444 8.51807 8.52169 8.52797 Alpha virt. eigenvalues -- 8.54321 8.57986 8.58872 8.58949 8.60521 Alpha virt. eigenvalues -- 8.60640 8.63798 8.66963 8.67680 8.71048 Alpha virt. eigenvalues -- 8.73463 8.79467 8.85579 8.85841 8.87872 Alpha virt. eigenvalues -- 8.89580 8.89820 8.90650 8.91557 8.91862 Alpha virt. eigenvalues -- 8.93681 8.96757 8.98163 8.98395 9.00651 Alpha virt. eigenvalues -- 9.01932 9.03650 9.05569 9.06082 9.07402 Alpha virt. eigenvalues -- 9.08932 9.13360 9.13553 9.13648 9.16687 Alpha virt. eigenvalues -- 9.17072 9.23303 9.31583 9.42939 9.43539 Alpha virt. eigenvalues -- 9.48852 9.67725 9.72905 9.73483 9.76992 Alpha virt. eigenvalues -- 9.79365 9.79481 9.81264 9.83839 9.84658 Alpha virt. eigenvalues -- 9.85355 9.88380 9.88627 9.88723 9.90421 Alpha virt. eigenvalues -- 9.91129 9.93493 9.94854 9.95267 10.12123 Alpha virt. eigenvalues -- 10.12586 10.13093 10.22536 10.22593 10.25980 Alpha virt. eigenvalues -- 10.27866 10.27935 10.32762 10.40843 10.42970 Alpha virt. eigenvalues -- 10.44884 10.45999 10.58310 10.58688 10.62318 Alpha virt. eigenvalues -- 10.62419 10.68566 10.71198 10.78008 11.01351 Alpha virt. eigenvalues -- 11.35778 11.35871 12.09024 12.29648 12.33110 Alpha virt. eigenvalues -- 12.33842 12.35112 12.35556 12.44277 13.29094 Alpha virt. eigenvalues -- 13.36602 13.36875 24.76583 28.76146 29.05413 Alpha virt. eigenvalues -- 29.09801 29.09984 29.14187 29.18874 38.10147 Alpha virt. eigenvalues -- 84.18534 148.14881 148.15321 148.15661 197.46195 Alpha virt. eigenvalues -- 451.22642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929280 0.221926 -0.054368 -0.052067 -0.054189 0.237172 2 C 0.221926 4.663995 0.427932 0.434045 0.427854 -0.069010 3 H -0.054368 0.427932 0.636341 -0.022133 -0.012723 -0.003719 4 H -0.052067 0.434045 -0.022133 0.632873 -0.022037 0.003040 5 H -0.054189 0.427854 -0.012723 -0.022037 0.636272 -0.008538 6 C 0.237172 -0.069010 -0.003719 0.003040 -0.008538 4.637965 7 H -0.053192 0.003799 0.001041 0.006740 -0.000474 0.437093 8 H -0.051777 -0.005283 0.002812 0.001162 -0.000045 0.422227 9 H -0.055545 -0.009965 -0.000619 -0.000351 -0.000928 0.423130 10 C 0.237321 -0.069132 -0.008491 0.003018 -0.003735 -0.072652 11 H -0.051961 -0.005279 -0.000030 0.001155 0.002839 -0.008337 12 H -0.053221 0.003806 -0.000472 0.006704 0.001042 0.004186 13 H -0.055770 -0.009948 -0.000927 -0.000364 -0.000603 -0.004621 14 H 0.086211 -0.009807 0.003060 -0.002612 0.003074 -0.009271 15 S -0.050822 0.012163 0.001530 -0.000361 0.001459 0.004053 16 H 0.004382 -0.001070 0.000013 -0.000100 0.000011 0.000184 7 8 9 10 11 12 1 N -0.053192 -0.051777 -0.055545 0.237321 -0.051961 -0.053221 2 C 0.003799 -0.005283 -0.009965 -0.069132 -0.005279 0.003806 3 H 0.001041 0.002812 -0.000619 -0.008491 -0.000030 -0.000472 4 H 0.006740 0.001162 -0.000351 0.003018 0.001155 0.006704 5 H -0.000474 -0.000045 -0.000928 -0.003735 0.002839 0.001042 6 C 0.437093 0.422227 0.423130 -0.072652 -0.008337 0.004186 7 H 0.610096 -0.024111 -0.020954 0.004147 -0.000253 0.007902 8 H -0.024111 0.633008 -0.008228 -0.008281 -0.000928 -0.000234 9 H -0.020954 -0.008228 0.647953 -0.004615 -0.000025 0.001896 10 C 0.004147 -0.008281 -0.004615 4.637436 0.422300 0.436909 11 H -0.000253 -0.000928 -0.000025 0.422300 0.633104 -0.024099 12 H 0.007902 -0.000234 0.001896 0.436909 -0.024099 0.609915 13 H 0.001897 -0.000023 0.001354 0.423232 -0.008251 -0.021052 14 H -0.001640 0.002856 0.001224 -0.009028 0.002934 -0.001643 15 S -0.000138 0.001806 -0.000564 0.004025 0.001785 -0.000130 16 H 0.000068 0.000021 -0.000225 0.000175 0.000024 0.000069 13 14 15 16 1 N -0.055770 0.086211 -0.050822 0.004382 2 C -0.009948 -0.009807 0.012163 -0.001070 3 H -0.000927 0.003060 0.001530 0.000013 4 H -0.000364 -0.002612 -0.000361 -0.000100 5 H -0.000603 0.003074 0.001459 0.000011 6 C -0.004621 -0.009271 0.004053 0.000184 7 H 0.001897 -0.001640 -0.000138 0.000068 8 H -0.000023 0.002856 0.001806 0.000021 9 H 0.001354 0.001224 -0.000564 -0.000225 10 C 0.423232 -0.009028 0.004025 0.000175 11 H -0.008251 0.002934 0.001785 0.000024 12 H -0.021052 -0.001643 -0.000130 0.000069 13 H 0.647887 0.001250 -0.000532 -0.000226 14 H 0.001250 0.496176 0.294048 -0.003659 15 S -0.000532 0.294048 15.658405 0.343837 16 H -0.000226 -0.003659 0.343837 0.600181 Mulliken charges: 1 1 N -0.183381 2 C -0.016025 3 H 0.030753 4 H 0.011288 5 H 0.030721 6 C 0.007099 7 H 0.027979 8 H 0.035018 9 H 0.026462 10 C 0.007371 11 H 0.035022 12 H 0.028423 13 H 0.026695 14 H 0.146825 15 S -0.270564 16 H 0.056314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183381 2 C 0.056737 6 C 0.096559 10 C 0.097511 15 S -0.067426 APT charges: 1 1 N -0.730220 2 C 0.320287 3 H -0.009020 4 H -0.080936 5 H -0.008839 6 C 0.325529 7 H -0.083714 8 H -0.007948 9 H -0.013056 10 C 0.325591 11 H -0.007863 12 H -0.083755 13 H -0.013143 14 H 0.361696 15 S -0.326764 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730220 2 C 0.221491 6 C 0.220811 10 C 0.220831 15 S 0.067087 Electronic spatial extent (au): = 929.4598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6735 Y= -0.8315 Z= -0.0012 Tot= 2.7999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8848 YY= -39.8778 ZZ= -43.0009 XY= -2.7119 XZ= 0.0015 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6303 YY= 3.3768 ZZ= 0.2536 XY= -2.7119 XZ= 0.0015 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1567 YYY= -1.7387 ZZZ= -0.0132 XYY= 1.6766 XXY= -8.2629 XXZ= 0.0014 XZZ= -6.1632 YZZ= 0.0040 YYZ= -0.0041 XYZ= 0.0080 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8315 YYYY= -220.3644 ZZZZ= -219.9081 XXXY= -48.2664 XXXZ= 0.0143 YYYX= -27.0188 YYYZ= -0.0410 ZZZX= 0.0599 ZZZY= -0.0554 XXYY= -179.4375 XXZZ= -198.1622 YYZZ= -74.1356 XXYZ= -0.0096 YYXZ= 0.0179 ZZXY= -8.6323 N-N= 2.356415432057D+02 E-N=-1.825770982695D+03 KE= 5.723939276894D+02 Exact polarizability: 90.691 0.787 74.234 -0.010 0.010 75.397 Approx polarizability: 117.866 -0.313 106.405 -0.012 0.011 103.033 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000941 -0.000000370 0.000005018 2 6 -0.000000699 0.000003901 -0.000018200 3 1 -0.000020375 -0.000005500 0.000004282 4 1 0.000005251 0.000000059 -0.000023861 5 1 0.000016065 0.000001985 0.000013046 6 6 0.000029059 -0.000015939 0.000007461 7 1 0.000004270 -0.000013031 -0.000002886 8 1 -0.000006520 0.000004215 -0.000000131 9 1 0.000012895 0.000004760 0.000004477 10 6 -0.000029023 0.000013957 0.000005782 11 1 0.000005278 -0.000005856 0.000001666 12 1 -0.000000973 0.000012967 -0.000002885 13 1 -0.000014265 -0.000001217 0.000004192 14 1 0.000000059 0.000000059 0.000000038 15 16 -0.000000206 0.000000084 0.000001477 16 1 0.000000124 -0.000000076 0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029059 RMS 0.000010230 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 7 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6526315232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6415432064 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.42D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 -0.000007 Rot= 1.000000 0.000003 0.000016 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016612414 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68441440D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.75D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.62D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.89D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20063 -10.20062 -10.20061 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93967 Alpha occ. eigenvalues -- -0.72147 -0.72136 -0.71536 -0.60715 -0.48920 Alpha occ. eigenvalues -- -0.48373 -0.48348 -0.41745 -0.40991 -0.40927 Alpha occ. eigenvalues -- -0.38492 -0.37932 -0.37921 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05433 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08302 0.08846 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10614 0.10812 0.11462 0.12243 0.12463 Alpha virt. eigenvalues -- 0.13903 0.14109 0.16267 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17496 0.18314 0.19543 0.19616 0.19752 Alpha virt. eigenvalues -- 0.19827 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23231 0.24274 0.24860 0.25258 0.25610 Alpha virt. eigenvalues -- 0.26194 0.26524 0.26611 0.26632 0.27257 Alpha virt. eigenvalues -- 0.28086 0.28643 0.28725 0.28761 0.29515 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31212 0.32433 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34356 0.34399 0.35680 Alpha virt. eigenvalues -- 0.35799 0.36492 0.36866 0.37175 0.37340 Alpha virt. eigenvalues -- 0.38220 0.38888 0.38895 0.40233 0.41344 Alpha virt. eigenvalues -- 0.42184 0.42989 0.43033 0.44203 0.44653 Alpha virt. eigenvalues -- 0.44801 0.46072 0.46105 0.47096 0.47615 Alpha virt. eigenvalues -- 0.48049 0.48692 0.49199 0.49881 0.49893 Alpha virt. eigenvalues -- 0.50963 0.52643 0.53928 0.54640 0.55566 Alpha virt. eigenvalues -- 0.55780 0.56292 0.56870 0.57601 0.58191 Alpha virt. eigenvalues -- 0.59764 0.59864 0.60202 0.61200 0.63765 Alpha virt. eigenvalues -- 0.64417 0.64639 0.65123 0.67449 0.67574 Alpha virt. eigenvalues -- 0.67956 0.73411 0.73664 0.74550 0.75035 Alpha virt. eigenvalues -- 0.76833 0.78268 0.78685 0.79447 0.81233 Alpha virt. eigenvalues -- 0.81899 0.82920 0.83214 0.84267 0.87191 Alpha virt. eigenvalues -- 0.87711 0.88219 0.88338 0.88903 0.91486 Alpha virt. eigenvalues -- 0.92777 0.93333 0.93376 0.96488 0.97384 Alpha virt. eigenvalues -- 0.99220 0.99314 1.00747 1.01091 1.02730 Alpha virt. eigenvalues -- 1.03026 1.03983 1.04655 1.04830 1.05937 Alpha virt. eigenvalues -- 1.06618 1.08890 1.09457 1.09846 1.10501 Alpha virt. eigenvalues -- 1.11214 1.12303 1.12919 1.12993 1.14227 Alpha virt. eigenvalues -- 1.15963 1.16124 1.17707 1.18744 1.19121 Alpha virt. eigenvalues -- 1.21192 1.23617 1.23749 1.24716 1.24808 Alpha virt. eigenvalues -- 1.25457 1.26045 1.26633 1.29939 1.31674 Alpha virt. eigenvalues -- 1.32240 1.32298 1.32917 1.36155 1.37583 Alpha virt. eigenvalues -- 1.37912 1.38336 1.40563 1.42125 1.44176 Alpha virt. eigenvalues -- 1.44301 1.45693 1.45840 1.47258 1.47945 Alpha virt. eigenvalues -- 1.49402 1.49846 1.50244 1.56901 1.57531 Alpha virt. eigenvalues -- 1.58774 1.59965 1.60977 1.61372 1.65519 Alpha virt. eigenvalues -- 1.66236 1.67802 1.73398 1.75781 1.80066 Alpha virt. eigenvalues -- 1.80397 1.83668 1.84179 1.84485 1.88752 Alpha virt. eigenvalues -- 1.89347 1.89828 1.94995 1.98655 1.99050 Alpha virt. eigenvalues -- 2.00179 2.03430 2.04059 2.04276 2.05703 Alpha virt. eigenvalues -- 2.06758 2.07789 2.09476 2.09927 2.13871 Alpha virt. eigenvalues -- 2.14769 2.14965 2.16217 2.16578 2.17017 Alpha virt. eigenvalues -- 2.17846 2.20408 2.20825 2.22355 2.23584 Alpha virt. eigenvalues -- 2.24207 2.26036 2.26128 2.27475 2.29413 Alpha virt. eigenvalues -- 2.30027 2.31727 2.33493 2.34069 2.34453 Alpha virt. eigenvalues -- 2.37161 2.37912 2.38574 2.40561 2.42909 Alpha virt. eigenvalues -- 2.44028 2.47479 2.48428 2.51320 2.52787 Alpha virt. eigenvalues -- 2.52859 2.54420 2.54615 2.55217 2.56130 Alpha virt. eigenvalues -- 2.56751 2.57448 2.58677 2.60985 2.62244 Alpha virt. eigenvalues -- 2.66727 2.68355 2.68401 2.69337 2.70228 Alpha virt. eigenvalues -- 2.70559 2.71162 2.71281 2.73778 2.76913 Alpha virt. eigenvalues -- 2.77730 2.79548 2.81096 2.82287 2.83596 Alpha virt. eigenvalues -- 2.84478 2.87694 2.87818 2.87992 2.90072 Alpha virt. eigenvalues -- 2.90104 2.91939 2.92606 2.93075 2.94306 Alpha virt. eigenvalues -- 2.95722 2.96202 2.96563 2.99049 2.99446 Alpha virt. eigenvalues -- 3.01103 3.01562 3.02027 3.02800 3.04353 Alpha virt. eigenvalues -- 3.05442 3.06705 3.06950 3.07509 3.09829 Alpha virt. eigenvalues -- 3.12695 3.15597 3.16755 3.17833 3.18435 Alpha virt. eigenvalues -- 3.19491 3.20540 3.24697 3.25127 3.26733 Alpha virt. eigenvalues -- 3.27779 3.30965 3.31578 3.32633 3.33097 Alpha virt. eigenvalues -- 3.33124 3.35241 3.36235 3.38704 3.40099 Alpha virt. eigenvalues -- 3.40409 3.41796 3.44915 3.45147 3.46248 Alpha virt. eigenvalues -- 3.47144 3.49723 3.50216 3.55106 3.55161 Alpha virt. eigenvalues -- 3.55487 3.55699 3.58277 3.58979 3.62452 Alpha virt. eigenvalues -- 3.62715 3.66596 3.67314 3.67488 3.69623 Alpha virt. eigenvalues -- 3.74973 3.75165 3.76428 3.76765 3.81319 Alpha virt. eigenvalues -- 3.81736 3.82201 3.90694 3.90981 3.91065 Alpha virt. eigenvalues -- 3.95243 3.95848 3.96562 3.97036 3.98007 Alpha virt. eigenvalues -- 3.99940 4.01604 4.03029 4.03803 4.07601 Alpha virt. eigenvalues -- 4.09036 4.09047 4.14046 4.14169 4.21061 Alpha virt. eigenvalues -- 4.21388 4.24924 4.25789 4.29462 4.37165 Alpha virt. eigenvalues -- 4.42499 4.44126 4.48040 4.48621 4.53607 Alpha virt. eigenvalues -- 4.60468 4.81690 4.83099 4.90571 5.10902 Alpha virt. eigenvalues -- 5.11296 5.15634 5.18488 5.28536 5.28766 Alpha virt. eigenvalues -- 5.46257 5.46543 5.52491 5.52591 5.57482 Alpha virt. eigenvalues -- 5.58760 5.69129 5.69290 5.72531 5.73120 Alpha virt. eigenvalues -- 5.76936 5.77430 5.77855 5.77905 5.79576 Alpha virt. eigenvalues -- 5.81840 5.82348 5.83426 5.83599 5.84066 Alpha virt. eigenvalues -- 5.85789 5.87535 5.90522 5.90743 5.90804 Alpha virt. eigenvalues -- 5.92847 5.93023 5.93318 5.94361 5.95074 Alpha virt. eigenvalues -- 5.99751 5.99867 6.05273 6.05747 6.06080 Alpha virt. eigenvalues -- 6.06553 6.06674 6.13360 6.14356 6.17230 Alpha virt. eigenvalues -- 6.21287 6.23108 6.23756 6.23816 6.26407 Alpha virt. eigenvalues -- 6.27003 6.28008 6.30295 6.30617 6.32308 Alpha virt. eigenvalues -- 6.33588 6.35476 6.35611 6.36748 6.38195 Alpha virt. eigenvalues -- 6.38693 6.39206 6.43315 6.45973 6.46663 Alpha virt. eigenvalues -- 6.47613 6.47969 6.50207 6.51088 6.52328 Alpha virt. eigenvalues -- 6.55402 6.55848 6.59816 6.64600 6.65311 Alpha virt. eigenvalues -- 6.68608 6.68779 6.69606 6.70375 6.75024 Alpha virt. eigenvalues -- 6.75445 6.76645 6.80015 6.80526 6.82734 Alpha virt. eigenvalues -- 6.83092 6.85126 6.87529 6.88081 6.94226 Alpha virt. eigenvalues -- 6.99946 7.01223 7.01800 7.05743 7.06112 Alpha virt. eigenvalues -- 7.08622 7.16538 7.17500 7.22103 7.24504 Alpha virt. eigenvalues -- 7.25732 7.36565 7.37101 7.37406 7.38090 Alpha virt. eigenvalues -- 7.39776 7.40161 7.40282 7.42401 7.43574 Alpha virt. eigenvalues -- 7.43963 7.48360 7.48554 7.48646 7.49869 Alpha virt. eigenvalues -- 7.50130 7.50431 7.50543 7.57260 7.57356 Alpha virt. eigenvalues -- 7.63410 7.66416 7.66644 7.68745 7.72621 Alpha virt. eigenvalues -- 7.73432 7.73957 7.75610 7.78255 7.80054 Alpha virt. eigenvalues -- 7.80345 7.81585 7.82463 7.85003 7.86035 Alpha virt. eigenvalues -- 7.86179 7.95363 7.96360 7.97045 7.98715 Alpha virt. eigenvalues -- 7.98816 7.99436 8.02050 8.03404 8.04195 Alpha virt. eigenvalues -- 8.05417 8.05775 8.07823 8.09387 8.13472 Alpha virt. eigenvalues -- 8.13560 8.14232 8.14662 8.17047 8.18680 Alpha virt. eigenvalues -- 8.19284 8.19349 8.22256 8.22418 8.23657 Alpha virt. eigenvalues -- 8.23784 8.26924 8.33795 8.36420 8.36606 Alpha virt. eigenvalues -- 8.38939 8.39641 8.40313 8.41333 8.41826 Alpha virt. eigenvalues -- 8.44966 8.45752 8.48038 8.48407 8.49444 Alpha virt. eigenvalues -- 8.49656 8.51444 8.51807 8.52169 8.52797 Alpha virt. eigenvalues -- 8.54321 8.57986 8.58872 8.58949 8.60521 Alpha virt. eigenvalues -- 8.60640 8.63798 8.66963 8.67680 8.71048 Alpha virt. eigenvalues -- 8.73463 8.79467 8.85579 8.85841 8.87872 Alpha virt. eigenvalues -- 8.89580 8.89820 8.90650 8.91557 8.91862 Alpha virt. eigenvalues -- 8.93681 8.96757 8.98163 8.98395 9.00651 Alpha virt. eigenvalues -- 9.01932 9.03650 9.05569 9.06082 9.07402 Alpha virt. eigenvalues -- 9.08932 9.13360 9.13553 9.13648 9.16687 Alpha virt. eigenvalues -- 9.17072 9.23303 9.31583 9.42939 9.43539 Alpha virt. eigenvalues -- 9.48852 9.67725 9.72905 9.73483 9.76992 Alpha virt. eigenvalues -- 9.79365 9.79481 9.81264 9.83839 9.84658 Alpha virt. eigenvalues -- 9.85355 9.88380 9.88627 9.88723 9.90421 Alpha virt. eigenvalues -- 9.91129 9.93493 9.94854 9.95267 10.12123 Alpha virt. eigenvalues -- 10.12586 10.13093 10.22536 10.22593 10.25980 Alpha virt. eigenvalues -- 10.27866 10.27935 10.32762 10.40843 10.42970 Alpha virt. eigenvalues -- 10.44884 10.45999 10.58310 10.58688 10.62318 Alpha virt. eigenvalues -- 10.62419 10.68566 10.71198 10.78008 11.01351 Alpha virt. eigenvalues -- 11.35778 11.35871 12.09024 12.29648 12.33110 Alpha virt. eigenvalues -- 12.33842 12.35112 12.35556 12.44277 13.29094 Alpha virt. eigenvalues -- 13.36602 13.36875 24.76583 28.76146 29.05413 Alpha virt. eigenvalues -- 29.09801 29.09984 29.14187 29.18874 38.10147 Alpha virt. eigenvalues -- 84.18534 148.14881 148.15321 148.15661 197.46195 Alpha virt. eigenvalues -- 451.22642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929280 0.221926 -0.054189 -0.052067 -0.054368 0.237321 2 C 0.221926 4.663995 0.427854 0.434045 0.427932 -0.069132 3 H -0.054189 0.427854 0.636272 -0.022037 -0.012723 -0.003735 4 H -0.052067 0.434045 -0.022037 0.632873 -0.022133 0.003018 5 H -0.054368 0.427932 -0.012723 -0.022133 0.636341 -0.008491 6 C 0.237321 -0.069132 -0.003735 0.003018 -0.008491 4.637436 7 H -0.053221 0.003806 0.001042 0.006704 -0.000472 0.436909 8 H -0.051961 -0.005279 0.002839 0.001155 -0.000030 0.422300 9 H -0.055770 -0.009948 -0.000603 -0.000364 -0.000927 0.423232 10 C 0.237172 -0.069010 -0.008538 0.003040 -0.003719 -0.072652 11 H -0.051777 -0.005283 -0.000045 0.001162 0.002812 -0.008281 12 H -0.053192 0.003799 -0.000474 0.006740 0.001041 0.004147 13 H -0.055545 -0.009965 -0.000928 -0.000351 -0.000619 -0.004615 14 H 0.086211 -0.009807 0.003074 -0.002612 0.003060 -0.009028 15 S -0.050822 0.012163 0.001459 -0.000361 0.001530 0.004025 16 H 0.004382 -0.001070 0.000011 -0.000100 0.000013 0.000175 7 8 9 10 11 12 1 N -0.053221 -0.051961 -0.055770 0.237172 -0.051777 -0.053192 2 C 0.003806 -0.005279 -0.009948 -0.069010 -0.005283 0.003799 3 H 0.001042 0.002839 -0.000603 -0.008538 -0.000045 -0.000474 4 H 0.006704 0.001155 -0.000364 0.003040 0.001162 0.006740 5 H -0.000472 -0.000030 -0.000927 -0.003719 0.002812 0.001041 6 C 0.436909 0.422300 0.423232 -0.072652 -0.008281 0.004147 7 H 0.609915 -0.024099 -0.021052 0.004186 -0.000234 0.007902 8 H -0.024099 0.633104 -0.008251 -0.008337 -0.000928 -0.000253 9 H -0.021052 -0.008251 0.647887 -0.004621 -0.000023 0.001897 10 C 0.004186 -0.008337 -0.004621 4.637965 0.422227 0.437093 11 H -0.000234 -0.000928 -0.000023 0.422227 0.633008 -0.024111 12 H 0.007902 -0.000253 0.001897 0.437093 -0.024111 0.610096 13 H 0.001896 -0.000025 0.001354 0.423130 -0.008228 -0.020954 14 H -0.001643 0.002934 0.001250 -0.009271 0.002856 -0.001640 15 S -0.000130 0.001785 -0.000532 0.004053 0.001806 -0.000138 16 H 0.000069 0.000024 -0.000226 0.000184 0.000021 0.000068 13 14 15 16 1 N -0.055545 0.086211 -0.050822 0.004382 2 C -0.009965 -0.009807 0.012163 -0.001070 3 H -0.000928 0.003074 0.001459 0.000011 4 H -0.000351 -0.002612 -0.000361 -0.000100 5 H -0.000619 0.003060 0.001530 0.000013 6 C -0.004615 -0.009028 0.004025 0.000175 7 H 0.001896 -0.001643 -0.000130 0.000069 8 H -0.000025 0.002934 0.001785 0.000024 9 H 0.001354 0.001250 -0.000532 -0.000226 10 C 0.423130 -0.009271 0.004053 0.000184 11 H -0.008228 0.002856 0.001806 0.000021 12 H -0.020954 -0.001640 -0.000138 0.000068 13 H 0.647953 0.001224 -0.000564 -0.000225 14 H 0.001224 0.496176 0.294048 -0.003659 15 S -0.000564 0.294048 15.658405 0.343837 16 H -0.000225 -0.003659 0.343837 0.600181 Mulliken charges: 1 1 N -0.183381 2 C -0.016025 3 H 0.030721 4 H 0.011288 5 H 0.030753 6 C 0.007371 7 H 0.028423 8 H 0.035022 9 H 0.026695 10 C 0.007099 11 H 0.035018 12 H 0.027979 13 H 0.026462 14 H 0.146825 15 S -0.270564 16 H 0.056314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183381 2 C 0.056737 6 C 0.097511 10 C 0.096559 15 S -0.067426 APT charges: 1 1 N -0.730220 2 C 0.320287 3 H -0.008839 4 H -0.080936 5 H -0.009020 6 C 0.325591 7 H -0.083755 8 H -0.007863 9 H -0.013143 10 C 0.325529 11 H -0.007948 12 H -0.083714 13 H -0.013056 14 H 0.361696 15 S -0.326764 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730220 2 C 0.221491 6 C 0.220831 10 C 0.220811 15 S 0.067087 Electronic spatial extent (au): = 929.4598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6735 Y= -0.8315 Z= 0.0012 Tot= 2.7999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8848 YY= -39.8778 ZZ= -43.0009 XY= -2.7119 XZ= -0.0015 YZ= 0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6303 YY= 3.3768 ZZ= 0.2536 XY= -2.7119 XZ= -0.0015 YZ= 0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1567 YYY= -1.7387 ZZZ= 0.0132 XYY= 1.6766 XXY= -8.2629 XXZ= -0.0014 XZZ= -6.1632 YZZ= 0.0040 YYZ= 0.0041 XYZ= -0.0080 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8315 YYYY= -220.3644 ZZZZ= -219.9081 XXXY= -48.2664 XXXZ= -0.0143 YYYX= -27.0188 YYYZ= 0.0410 ZZZX= -0.0599 ZZZY= 0.0554 XXYY= -179.4375 XXZZ= -198.1622 YYZZ= -74.1356 XXYZ= 0.0096 YYXZ= -0.0179 ZZXY= -8.6323 N-N= 2.356415432064D+02 E-N=-1.825770982696D+03 KE= 5.723939276895D+02 Exact polarizability: 90.691 0.787 74.234 0.010 -0.010 75.397 Approx polarizability: 117.866 -0.313 106.405 0.012 -0.011 103.033 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000941 -0.000000370 -0.000005018 2 6 -0.000000699 0.000003901 0.000018200 3 1 0.000016065 0.000001985 -0.000013046 4 1 0.000005251 0.000000059 0.000023861 5 1 -0.000020375 -0.000005500 -0.000004282 6 6 -0.000029023 0.000013957 -0.000005782 7 1 -0.000000973 0.000012967 0.000002885 8 1 0.000005278 -0.000005856 -0.000001666 9 1 -0.000014265 -0.000001217 -0.000004192 10 6 0.000029059 -0.000015939 -0.000007461 11 1 -0.000006520 0.000004215 0.000000131 12 1 0.000004270 -0.000013031 0.000002886 13 1 0.000012895 0.000004760 -0.000004477 14 1 0.000000059 0.000000059 -0.000000038 15 16 -0.000000206 0.000000084 -0.000001477 16 1 0.000000124 -0.000000076 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029059 RMS 0.000010230 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 7 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6494993420 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6384130123 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.42D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000139 -0.000057 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016612165 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68223598D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.00D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.58D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.52D-04 4.60D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.53D-06 2.36D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.53D-09 9.74D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.69D-12 3.44D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.81D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83016 -14.33157 -10.20062 -10.20061 -10.20059 Alpha occ. eigenvalues -- -7.91269 -5.87554 -5.87246 -5.86776 -0.93966 Alpha occ. eigenvalues -- -0.72142 -0.72137 -0.71536 -0.60714 -0.48919 Alpha occ. eigenvalues -- -0.48372 -0.48346 -0.41754 -0.40990 -0.40928 Alpha occ. eigenvalues -- -0.38490 -0.37929 -0.37921 -0.34580 -0.24272 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01285 0.01024 0.01501 0.01698 0.03140 Alpha virt. eigenvalues -- 0.04159 0.04407 0.04799 0.05433 0.05914 Alpha virt. eigenvalues -- 0.06218 0.08295 0.08849 0.08940 0.10091 Alpha virt. eigenvalues -- 0.10618 0.10816 0.11462 0.12245 0.12466 Alpha virt. eigenvalues -- 0.13905 0.14106 0.16264 0.16641 0.16935 Alpha virt. eigenvalues -- 0.17493 0.18314 0.19546 0.19616 0.19751 Alpha virt. eigenvalues -- 0.19830 0.20385 0.20977 0.21990 0.22766 Alpha virt. eigenvalues -- 0.23230 0.24282 0.24861 0.25261 0.25616 Alpha virt. eigenvalues -- 0.26195 0.26525 0.26601 0.26644 0.27255 Alpha virt. eigenvalues -- 0.28083 0.28648 0.28733 0.28756 0.29511 Alpha virt. eigenvalues -- 0.29686 0.30079 0.31211 0.32434 0.32917 Alpha virt. eigenvalues -- 0.33398 0.33626 0.34353 0.34395 0.35669 Alpha virt. eigenvalues -- 0.35798 0.36496 0.36870 0.37175 0.37337 Alpha virt. eigenvalues -- 0.38214 0.38885 0.38893 0.40266 0.41330 Alpha virt. eigenvalues -- 0.42185 0.42993 0.43026 0.44201 0.44638 Alpha virt. eigenvalues -- 0.44803 0.46086 0.46107 0.47089 0.47608 Alpha virt. eigenvalues -- 0.48048 0.48688 0.49194 0.49889 0.49891 Alpha virt. eigenvalues -- 0.50966 0.52634 0.53930 0.54629 0.55557 Alpha virt. eigenvalues -- 0.55784 0.56290 0.56890 0.57602 0.58185 Alpha virt. eigenvalues -- 0.59754 0.59867 0.60208 0.61206 0.63730 Alpha virt. eigenvalues -- 0.64395 0.64678 0.65119 0.67450 0.67546 Alpha virt. eigenvalues -- 0.67965 0.73415 0.73670 0.74568 0.75004 Alpha virt. eigenvalues -- 0.76852 0.78250 0.78687 0.79420 0.81230 Alpha virt. eigenvalues -- 0.81894 0.82923 0.83208 0.84254 0.87244 Alpha virt. eigenvalues -- 0.87699 0.88214 0.88346 0.88905 0.91498 Alpha virt. eigenvalues -- 0.92767 0.93335 0.93368 0.96479 0.97432 Alpha virt. eigenvalues -- 0.99228 0.99271 1.00761 1.01046 1.02752 Alpha virt. eigenvalues -- 1.02969 1.03985 1.04670 1.04830 1.05941 Alpha virt. eigenvalues -- 1.06611 1.08895 1.09451 1.09830 1.10490 Alpha virt. eigenvalues -- 1.11195 1.12328 1.12893 1.12981 1.14207 Alpha virt. eigenvalues -- 1.15950 1.16132 1.17691 1.18720 1.19153 Alpha virt. eigenvalues -- 1.21217 1.23591 1.23744 1.24727 1.24818 Alpha virt. eigenvalues -- 1.25482 1.26025 1.26619 1.29950 1.31643 Alpha virt. eigenvalues -- 1.32249 1.32294 1.32877 1.36143 1.37586 Alpha virt. eigenvalues -- 1.37920 1.38337 1.40542 1.42091 1.44209 Alpha virt. eigenvalues -- 1.44303 1.45745 1.45844 1.47241 1.47934 Alpha virt. eigenvalues -- 1.49387 1.49843 1.50284 1.56845 1.57443 Alpha virt. eigenvalues -- 1.58791 1.59980 1.60925 1.61378 1.65457 Alpha virt. eigenvalues -- 1.66379 1.67813 1.73379 1.75852 1.80062 Alpha virt. eigenvalues -- 1.80396 1.83691 1.84183 1.84481 1.88766 Alpha virt. eigenvalues -- 1.89275 1.89880 1.95005 1.98654 1.99051 Alpha virt. eigenvalues -- 2.00173 2.03399 2.04077 2.04284 2.05630 Alpha virt. eigenvalues -- 2.06767 2.07797 2.09474 2.09937 2.13841 Alpha virt. eigenvalues -- 2.14775 2.14970 2.16231 2.16547 2.16999 Alpha virt. eigenvalues -- 2.17855 2.20370 2.20896 2.22376 2.23586 Alpha virt. eigenvalues -- 2.24189 2.26055 2.26067 2.27477 2.29396 Alpha virt. eigenvalues -- 2.30028 2.31719 2.33494 2.34023 2.34502 Alpha virt. eigenvalues -- 2.37180 2.37957 2.38578 2.40521 2.42870 Alpha virt. eigenvalues -- 2.44027 2.47440 2.48364 2.51359 2.52794 Alpha virt. eigenvalues -- 2.52805 2.54424 2.54620 2.55265 2.56133 Alpha virt. eigenvalues -- 2.56666 2.57475 2.58633 2.61027 2.62281 Alpha virt. eigenvalues -- 2.66708 2.68363 2.68588 2.69300 2.70254 Alpha virt. eigenvalues -- 2.70550 2.71147 2.71251 2.73678 2.76900 Alpha virt. eigenvalues -- 2.77765 2.79498 2.81065 2.82296 2.83587 Alpha virt. eigenvalues -- 2.84490 2.87712 2.87783 2.87963 2.90064 Alpha virt. eigenvalues -- 2.90126 2.91873 2.92608 2.93075 2.94292 Alpha virt. eigenvalues -- 2.95718 2.96198 2.96583 2.99045 2.99352 Alpha virt. eigenvalues -- 3.01100 3.01562 3.01996 3.02801 3.04357 Alpha virt. eigenvalues -- 3.05347 3.06759 3.07002 3.07509 3.09825 Alpha virt. eigenvalues -- 3.12723 3.15669 3.16712 3.17795 3.18341 Alpha virt. eigenvalues -- 3.19492 3.20502 3.24848 3.25100 3.26795 Alpha virt. eigenvalues -- 3.27742 3.30960 3.31576 3.32645 3.33085 Alpha virt. eigenvalues -- 3.33110 3.35176 3.36256 3.38739 3.40101 Alpha virt. eigenvalues -- 3.40440 3.41824 3.44899 3.45147 3.46262 Alpha virt. eigenvalues -- 3.47131 3.49673 3.50110 3.55080 3.55159 Alpha virt. eigenvalues -- 3.55468 3.55690 3.58280 3.58986 3.62451 Alpha virt. eigenvalues -- 3.62763 3.66594 3.67416 3.67469 3.69595 Alpha virt. eigenvalues -- 3.74971 3.75223 3.76440 3.76742 3.81291 Alpha virt. eigenvalues -- 3.81789 3.82183 3.90711 3.90983 3.91053 Alpha virt. eigenvalues -- 3.95301 3.95845 3.96578 3.97079 3.98023 Alpha virt. eigenvalues -- 3.99937 4.01638 4.03054 4.03794 4.07501 Alpha virt. eigenvalues -- 4.09022 4.09038 4.14034 4.14169 4.20874 Alpha virt. eigenvalues -- 4.21290 4.24922 4.25785 4.29622 4.37203 Alpha virt. eigenvalues -- 4.42496 4.44109 4.48088 4.48565 4.53601 Alpha virt. eigenvalues -- 4.60514 4.81665 4.83039 4.90561 5.10898 Alpha virt. eigenvalues -- 5.11296 5.15635 5.18487 5.28530 5.28767 Alpha virt. eigenvalues -- 5.46271 5.46530 5.52514 5.52573 5.57485 Alpha virt. eigenvalues -- 5.58788 5.69141 5.69289 5.72533 5.73125 Alpha virt. eigenvalues -- 5.76933 5.77450 5.77871 5.77878 5.79579 Alpha virt. eigenvalues -- 5.81839 5.82349 5.83429 5.83581 5.84071 Alpha virt. eigenvalues -- 5.85759 5.87546 5.90527 5.90745 5.90791 Alpha virt. eigenvalues -- 5.92877 5.93031 5.93303 5.94363 5.95077 Alpha virt. eigenvalues -- 5.99759 5.99856 6.05219 6.05763 6.06077 Alpha virt. eigenvalues -- 6.06538 6.06702 6.13369 6.14370 6.17207 Alpha virt. eigenvalues -- 6.21369 6.23106 6.23775 6.23805 6.26410 Alpha virt. eigenvalues -- 6.26986 6.28032 6.30283 6.30628 6.32314 Alpha virt. eigenvalues -- 6.33583 6.35483 6.35614 6.36749 6.38213 Alpha virt. eigenvalues -- 6.38695 6.39284 6.43316 6.45962 6.46671 Alpha virt. eigenvalues -- 6.47614 6.47899 6.50215 6.51087 6.52307 Alpha virt. eigenvalues -- 6.55396 6.55859 6.59775 6.64579 6.65345 Alpha virt. eigenvalues -- 6.68589 6.68799 6.69602 6.70387 6.74931 Alpha virt. eigenvalues -- 6.75416 6.76679 6.80014 6.80529 6.82726 Alpha virt. eigenvalues -- 6.83090 6.85100 6.87517 6.88081 6.94147 Alpha virt. eigenvalues -- 6.99803 7.01224 7.01826 7.05755 7.06112 Alpha virt. eigenvalues -- 7.08646 7.16540 7.17572 7.22049 7.24491 Alpha virt. eigenvalues -- 7.25701 7.36570 7.37146 7.37437 7.38014 Alpha virt. eigenvalues -- 7.39752 7.40227 7.40259 7.42391 7.43597 Alpha virt. eigenvalues -- 7.43949 7.48383 7.48607 7.48610 7.49873 Alpha virt. eigenvalues -- 7.50142 7.50429 7.50529 7.57268 7.57351 Alpha virt. eigenvalues -- 7.63382 7.66409 7.66653 7.68750 7.72606 Alpha virt. eigenvalues -- 7.73436 7.73972 7.75586 7.78259 7.80066 Alpha virt. eigenvalues -- 7.80338 7.81593 7.82463 7.84936 7.86138 Alpha virt. eigenvalues -- 7.86162 7.95373 7.96360 7.97028 7.98698 Alpha virt. eigenvalues -- 7.98770 7.99437 8.02045 8.03410 8.04255 Alpha virt. eigenvalues -- 8.05404 8.05768 8.07792 8.09395 8.13476 Alpha virt. eigenvalues -- 8.13549 8.14167 8.14657 8.17052 8.18729 Alpha virt. eigenvalues -- 8.19280 8.19338 8.22236 8.22293 8.23644 Alpha virt. eigenvalues -- 8.23847 8.26906 8.33794 8.36441 8.36574 Alpha virt. eigenvalues -- 8.38975 8.39652 8.40325 8.41283 8.41851 Alpha virt. eigenvalues -- 8.44999 8.45726 8.48039 8.48378 8.49435 Alpha virt. eigenvalues -- 8.49638 8.51448 8.51823 8.52166 8.52802 Alpha virt. eigenvalues -- 8.54329 8.57979 8.58831 8.58925 8.60534 Alpha virt. eigenvalues -- 8.60598 8.63797 8.67015 8.67667 8.71033 Alpha virt. eigenvalues -- 8.73463 8.79451 8.85586 8.85843 8.87877 Alpha virt. eigenvalues -- 8.89571 8.89824 8.90657 8.91509 8.91863 Alpha virt. eigenvalues -- 8.93634 8.96734 8.98165 8.98337 9.00780 Alpha virt. eigenvalues -- 9.01960 9.03672 9.05527 9.06076 9.07402 Alpha virt. eigenvalues -- 9.08934 9.13365 9.13561 9.13635 9.16695 Alpha virt. eigenvalues -- 9.17067 9.23255 9.31583 9.42917 9.43549 Alpha virt. eigenvalues -- 9.48847 9.67793 9.72976 9.73504 9.76919 Alpha virt. eigenvalues -- 9.79372 9.79480 9.81261 9.83864 9.84674 Alpha virt. eigenvalues -- 9.85318 9.88378 9.88652 9.88686 9.90447 Alpha virt. eigenvalues -- 9.91113 9.93502 9.94865 9.95225 10.12152 Alpha virt. eigenvalues -- 10.12579 10.13056 10.22565 10.22573 10.25983 Alpha virt. eigenvalues -- 10.27893 10.27905 10.32756 10.40831 10.43061 Alpha virt. eigenvalues -- 10.44919 10.45955 10.58327 10.58669 10.62326 Alpha virt. eigenvalues -- 10.62424 10.68562 10.71171 10.78013 11.01373 Alpha virt. eigenvalues -- 11.35805 11.35837 12.09020 12.29734 12.33062 Alpha virt. eigenvalues -- 12.33836 12.35072 12.35602 12.44220 13.29085 Alpha virt. eigenvalues -- 13.36604 13.36878 24.76555 28.76154 29.05416 Alpha virt. eigenvalues -- 29.09803 29.09997 29.14104 29.18958 38.10141 Alpha virt. eigenvalues -- 84.18506 148.14883 148.15321 148.15671 197.46190 Alpha virt. eigenvalues -- 451.22597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929375 0.222259 -0.054241 -0.052343 -0.054241 0.237161 2 C 0.222259 4.663556 0.427783 0.433990 0.427783 -0.069205 3 H -0.054241 0.427783 0.636219 -0.022001 -0.012775 -0.003735 4 H -0.052343 0.433990 -0.022001 0.633010 -0.022001 0.002946 5 H -0.054241 0.427783 -0.012775 -0.022001 0.636219 -0.008505 6 C 0.237161 -0.069205 -0.003735 0.002946 -0.008505 4.637921 7 H -0.053075 0.003881 0.001056 0.006745 -0.000465 0.436998 8 H -0.051873 -0.005276 0.002819 0.001144 -0.000044 0.422456 9 H -0.055702 -0.009974 -0.000615 -0.000357 -0.000929 0.423140 10 C 0.237161 -0.069205 -0.008505 0.002946 -0.003735 -0.072541 11 H -0.051873 -0.005276 -0.000044 0.001144 0.002819 -0.008301 12 H -0.053075 0.003881 -0.000465 0.006745 0.001056 0.004144 13 H -0.055702 -0.009974 -0.000929 -0.000357 -0.000615 -0.004616 14 H 0.086032 -0.009499 0.003082 -0.002553 0.003082 -0.009249 15 S -0.050641 0.012076 0.001478 -0.000374 0.001478 0.004030 16 H 0.004385 -0.001068 0.000012 -0.000100 0.000012 0.000148 7 8 9 10 11 12 1 N -0.053075 -0.051873 -0.055702 0.237161 -0.051873 -0.053075 2 C 0.003881 -0.005276 -0.009974 -0.069205 -0.005276 0.003881 3 H 0.001056 0.002819 -0.000615 -0.008505 -0.000044 -0.000465 4 H 0.006745 0.001144 -0.000357 0.002946 0.001144 0.006745 5 H -0.000465 -0.000044 -0.000929 -0.003735 0.002819 0.001056 6 C 0.436998 0.422456 0.423140 -0.072541 -0.008301 0.004144 7 H 0.609940 -0.024166 -0.020991 0.004144 -0.000249 0.007874 8 H -0.024166 0.632986 -0.008212 -0.008301 -0.000926 -0.000249 9 H -0.020991 -0.008212 0.647993 -0.004616 -0.000016 0.001899 10 C 0.004144 -0.008301 -0.004616 4.637921 0.422456 0.436998 11 H -0.000249 -0.000926 -0.000016 0.422456 0.632986 -0.024166 12 H 0.007874 -0.000249 0.001899 0.436998 -0.024166 0.609940 13 H 0.001899 -0.000016 0.001370 0.423140 -0.008212 -0.020991 14 H -0.001660 0.002875 0.001227 -0.009249 0.002875 -0.001660 15 S -0.000126 0.001789 -0.000543 0.004030 0.001789 -0.000126 16 H 0.000068 0.000021 -0.000224 0.000148 0.000021 0.000068 13 14 15 16 1 N -0.055702 0.086032 -0.050641 0.004385 2 C -0.009974 -0.009499 0.012076 -0.001068 3 H -0.000929 0.003082 0.001478 0.000012 4 H -0.000357 -0.002553 -0.000374 -0.000100 5 H -0.000615 0.003082 0.001478 0.000012 6 C -0.004616 -0.009249 0.004030 0.000148 7 H 0.001899 -0.001660 -0.000126 0.000068 8 H -0.000016 0.002875 0.001789 0.000021 9 H 0.001370 0.001227 -0.000543 -0.000224 10 C 0.423140 -0.009249 0.004030 0.000148 11 H -0.008212 0.002875 0.001789 0.000021 12 H -0.020991 -0.001660 -0.000126 0.000068 13 H 0.647993 0.001227 -0.000543 -0.000224 14 H 0.001227 0.495695 0.294270 -0.003574 15 S -0.000543 0.294270 15.658451 0.343832 16 H -0.000224 -0.003574 0.343832 0.600194 Mulliken charges: 1 1 N -0.183607 2 C -0.015731 3 H 0.030860 4 H 0.011416 5 H 0.030860 6 C 0.007205 7 H 0.028128 8 H 0.034973 9 H 0.026549 10 C 0.007205 11 H 0.034973 12 H 0.028128 13 H 0.026549 14 H 0.147078 15 S -0.270867 16 H 0.056282 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183607 2 C 0.057403 6 C 0.096855 10 C 0.096855 15 S -0.067507 APT charges: 1 1 N -0.730138 2 C 0.320064 3 H -0.008936 4 H -0.080963 5 H -0.008936 6 C 0.325684 7 H -0.083730 8 H -0.007912 9 H -0.013095 10 C 0.325684 11 H -0.007912 12 H -0.083730 13 H -0.013095 14 H 0.361627 15 S -0.326682 16 H 0.032072 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730138 2 C 0.221228 6 C 0.220946 10 C 0.220946 15 S 0.067017 Electronic spatial extent (au): = 929.5135 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6688 Y= -0.8337 Z= 0.0000 Tot= 2.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8582 YY= -39.8857 ZZ= -43.0011 XY= -2.7205 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6099 YY= 3.3626 ZZ= 0.2472 XY= -2.7205 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.0356 YYY= -1.7329 ZZZ= 0.0000 XYY= 1.6619 XXY= -8.2895 XXZ= 0.0000 XZZ= -6.1655 YZZ= 0.0069 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.4368 YYYY= -220.3467 ZZZZ= -219.9322 XXXY= -48.3021 XXXZ= 0.0000 YYYX= -26.9705 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.4602 XXZZ= -198.1850 YYZZ= -74.1324 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6103 N-N= 2.356384130123D+02 E-N=-1.825765065444D+03 KE= 5.723939149111D+02 Exact polarizability: 90.692 0.769 74.233 0.000 0.000 75.400 Approx polarizability: 117.873 -0.340 106.387 0.000 0.000 103.036 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000002341 -0.000011371 0.000000000 2 6 0.000027518 -0.000002210 0.000000000 3 1 0.000003669 -0.000001149 -0.000000110 4 1 0.000002618 0.000002747 0.000000000 5 1 0.000003669 -0.000001149 0.000000110 6 6 -0.000010906 -0.000018285 -0.000008018 7 1 -0.000001063 -0.000001071 -0.000001412 8 1 -0.000001222 -0.000002879 0.000000180 9 1 -0.000001645 -0.000001747 -0.000001596 10 6 -0.000010906 -0.000018285 0.000008018 11 1 -0.000001222 -0.000002879 -0.000000180 12 1 -0.000001063 -0.000001071 0.000001412 13 1 -0.000001645 -0.000001747 0.000001596 14 1 0.000001641 0.000046861 0.000000000 15 16 0.000052416 0.000014289 0.000000000 16 1 -0.000059518 -0.000000054 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059518 RMS 0.000014940 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 8 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6557075068 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6446171416 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= -0.000139 0.000057 0.000000 Rot= 1.000000 0.000000 0.000000 0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016612162 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.69070517D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.38D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.61D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.50D-04 4.56D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.49D-06 2.39D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.65D-09 9.75D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.57D-12 3.40D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.99D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83014 -14.33161 -10.20064 -10.20064 -10.20063 Alpha occ. eigenvalues -- -7.91267 -5.87552 -5.87245 -5.86774 -0.93969 Alpha occ. eigenvalues -- -0.72150 -0.72136 -0.71536 -0.60717 -0.48921 Alpha occ. eigenvalues -- -0.48374 -0.48350 -0.41735 -0.40990 -0.40927 Alpha occ. eigenvalues -- -0.38493 -0.37935 -0.37922 -0.34601 -0.24270 Alpha occ. eigenvalues -- -0.23658 Alpha virt. eigenvalues -- -0.01289 0.01029 0.01501 0.01697 0.03134 Alpha virt. eigenvalues -- 0.04154 0.04406 0.04801 0.05432 0.05918 Alpha virt. eigenvalues -- 0.06216 0.08309 0.08845 0.08920 0.10100 Alpha virt. eigenvalues -- 0.10612 0.10807 0.11461 0.12241 0.12461 Alpha virt. eigenvalues -- 0.13901 0.14111 0.16270 0.16637 0.16934 Alpha virt. eigenvalues -- 0.17499 0.18314 0.19540 0.19615 0.19754 Alpha virt. eigenvalues -- 0.19824 0.20391 0.20965 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23231 0.24265 0.24860 0.25254 0.25605 Alpha virt. eigenvalues -- 0.26193 0.26524 0.26618 0.26622 0.27260 Alpha virt. eigenvalues -- 0.28088 0.28640 0.28721 0.28760 0.29519 Alpha virt. eigenvalues -- 0.29690 0.30079 0.31213 0.32432 0.32920 Alpha virt. eigenvalues -- 0.33402 0.33626 0.34365 0.34398 0.35692 Alpha virt. eigenvalues -- 0.35798 0.36488 0.36862 0.37174 0.37343 Alpha virt. eigenvalues -- 0.38227 0.38892 0.38895 0.40200 0.41359 Alpha virt. eigenvalues -- 0.42183 0.42985 0.43041 0.44205 0.44669 Alpha virt. eigenvalues -- 0.44799 0.46065 0.46098 0.47102 0.47624 Alpha virt. eigenvalues -- 0.48051 0.48698 0.49202 0.49882 0.49886 Alpha virt. eigenvalues -- 0.50962 0.52651 0.53931 0.54645 0.55576 Alpha virt. eigenvalues -- 0.55777 0.56294 0.56850 0.57601 0.58196 Alpha virt. eigenvalues -- 0.59783 0.59855 0.60196 0.61195 0.63798 Alpha virt. eigenvalues -- 0.64441 0.64601 0.65123 0.67447 0.67604 Alpha virt. eigenvalues -- 0.67945 0.73408 0.73658 0.74531 0.75067 Alpha virt. eigenvalues -- 0.76815 0.78283 0.78682 0.79476 0.81236 Alpha virt. eigenvalues -- 0.81905 0.82917 0.83220 0.84280 0.87138 Alpha virt. eigenvalues -- 0.87724 0.88224 0.88331 0.88901 0.91473 Alpha virt. eigenvalues -- 0.92787 0.93334 0.93380 0.96497 0.97337 Alpha virt. eigenvalues -- 0.99230 0.99341 1.00726 1.01141 1.02708 Alpha virt. eigenvalues -- 1.03083 1.03983 1.04645 1.04825 1.05933 Alpha virt. eigenvalues -- 1.06623 1.08885 1.09463 1.09864 1.10515 Alpha virt. eigenvalues -- 1.11231 1.12276 1.12944 1.13006 1.14245 Alpha virt. eigenvalues -- 1.15978 1.16118 1.17722 1.18768 1.19087 Alpha virt. eigenvalues -- 1.21167 1.23643 1.23753 1.24716 1.24789 Alpha virt. eigenvalues -- 1.25431 1.26067 1.26645 1.29932 1.31703 Alpha virt. eigenvalues -- 1.32252 1.32281 1.32958 1.36166 1.37581 Alpha virt. eigenvalues -- 1.37904 1.38336 1.40585 1.42157 1.44145 Alpha virt. eigenvalues -- 1.44295 1.45643 1.45835 1.47276 1.47953 Alpha virt. eigenvalues -- 1.49419 1.49847 1.50205 1.56958 1.57616 Alpha virt. eigenvalues -- 1.58759 1.59949 1.61038 1.61359 1.65592 Alpha virt. eigenvalues -- 1.66088 1.67792 1.73415 1.75715 1.80069 Alpha virt. eigenvalues -- 1.80397 1.83647 1.84177 1.84483 1.88736 Alpha virt. eigenvalues -- 1.89418 1.89776 1.94984 1.98658 1.99048 Alpha virt. eigenvalues -- 2.00182 2.03458 2.04045 2.04266 2.05776 Alpha virt. eigenvalues -- 2.06748 2.07781 2.09478 2.09915 2.13901 Alpha virt. eigenvalues -- 2.14765 2.14958 2.16209 2.16606 2.17032 Alpha virt. eigenvalues -- 2.17837 2.20437 2.20750 2.22336 2.23583 Alpha virt. eigenvalues -- 2.24226 2.26025 2.26184 2.27473 2.29433 Alpha virt. eigenvalues -- 2.30028 2.31736 2.33497 2.34118 2.34392 Alpha virt. eigenvalues -- 2.37141 2.37867 2.38568 2.40602 2.42950 Alpha virt. eigenvalues -- 2.44030 2.47509 2.48507 2.51275 2.52830 Alpha virt. eigenvalues -- 2.52864 2.54416 2.54608 2.55161 2.56130 Alpha virt. eigenvalues -- 2.56831 2.57424 2.58719 2.60941 2.62207 Alpha virt. eigenvalues -- 2.66744 2.68218 2.68346 2.69376 2.70201 Alpha virt. eigenvalues -- 2.70566 2.71190 2.71299 2.73875 2.76931 Alpha virt. eigenvalues -- 2.77696 2.79602 2.81123 2.82281 2.83603 Alpha virt. eigenvalues -- 2.84469 2.87768 2.87788 2.87993 2.90025 Alpha virt. eigenvalues -- 2.90138 2.92001 2.92607 2.93071 2.94321 Alpha virt. eigenvalues -- 2.95738 2.96196 2.96543 2.99059 2.99535 Alpha virt. eigenvalues -- 3.01108 3.01560 3.02063 3.02797 3.04347 Alpha virt. eigenvalues -- 3.05543 3.06654 3.06897 3.07510 3.09832 Alpha virt. eigenvalues -- 3.12672 3.15517 3.16800 3.17868 3.18526 Alpha virt. eigenvalues -- 3.19494 3.20570 3.24540 3.25155 3.26679 Alpha virt. eigenvalues -- 3.27819 3.30970 3.31583 3.32621 3.33103 Alpha virt. eigenvalues -- 3.33150 3.35301 3.36217 3.38670 3.40101 Alpha virt. eigenvalues -- 3.40376 3.41766 3.44937 3.45149 3.46240 Alpha virt. eigenvalues -- 3.47147 3.49776 3.50318 3.55146 3.55202 Alpha virt. eigenvalues -- 3.55458 3.55711 3.58279 3.58972 3.62448 Alpha virt. eigenvalues -- 3.62671 3.66600 3.67220 3.67494 3.69656 Alpha virt. eigenvalues -- 3.74983 3.75097 3.76421 3.76788 3.81345 Alpha virt. eigenvalues -- 3.81690 3.82213 3.90685 3.90998 3.91056 Alpha virt. eigenvalues -- 3.95185 3.95856 3.96547 3.96997 3.97995 Alpha virt. eigenvalues -- 3.99940 4.01572 4.03013 4.03804 4.07696 Alpha virt. eigenvalues -- 4.09042 4.09054 4.14059 4.14168 4.21243 Alpha virt. eigenvalues -- 4.21482 4.24926 4.25794 4.29299 4.37121 Alpha virt. eigenvalues -- 4.42496 4.44132 4.47991 4.48674 4.53613 Alpha virt. eigenvalues -- 4.60424 4.81724 4.83164 4.90577 5.10908 Alpha virt. eigenvalues -- 5.11297 5.15632 5.18490 5.28566 5.28744 Alpha virt. eigenvalues -- 5.46264 5.46542 5.52474 5.52607 5.57481 Alpha virt. eigenvalues -- 5.58734 5.69117 5.69294 5.72530 5.73111 Alpha virt. eigenvalues -- 5.76939 5.77407 5.77866 5.77907 5.79575 Alpha virt. eigenvalues -- 5.81840 5.82348 5.83431 5.83606 5.84065 Alpha virt. eigenvalues -- 5.85817 5.87525 5.90521 5.90771 5.90785 Alpha virt. eigenvalues -- 5.92854 5.92975 5.93332 5.94360 5.95071 Alpha virt. eigenvalues -- 5.99746 5.99876 6.05329 6.05732 6.06084 Alpha virt. eigenvalues -- 6.06586 6.06633 6.13353 6.14344 6.17252 Alpha virt. eigenvalues -- 6.21205 6.23113 6.23760 6.23805 6.26409 Alpha virt. eigenvalues -- 6.27022 6.27983 6.30314 6.30595 6.32304 Alpha virt. eigenvalues -- 6.33598 6.35476 6.35610 6.36747 6.38180 Alpha virt. eigenvalues -- 6.38691 6.39122 6.43312 6.45989 6.46657 Alpha virt. eigenvalues -- 6.47614 6.48035 6.50195 6.51088 6.52347 Alpha virt. eigenvalues -- 6.55409 6.55836 6.59851 6.64620 6.65275 Alpha virt. eigenvalues -- 6.68629 6.68760 6.69609 6.70361 6.75133 Alpha virt. eigenvalues -- 6.75462 6.76610 6.80024 6.80529 6.82736 Alpha virt. eigenvalues -- 6.83090 6.85149 6.87539 6.88081 6.94296 Alpha virt. eigenvalues -- 7.00080 7.01223 7.01776 7.05739 7.06106 Alpha virt. eigenvalues -- 7.08605 7.16538 7.17427 7.22150 7.24518 Alpha virt. eigenvalues -- 7.25761 7.36566 7.37055 7.37381 7.38161 Alpha virt. eigenvalues -- 7.39800 7.40128 7.40289 7.42411 7.43555 Alpha virt. eigenvalues -- 7.43980 7.48341 7.48516 7.48672 7.49872 Alpha virt. eigenvalues -- 7.50126 7.50428 7.50552 7.57261 7.57350 Alpha virt. eigenvalues -- 7.63438 7.66425 7.66637 7.68741 7.72636 Alpha virt. eigenvalues -- 7.73430 7.73938 7.75634 7.78253 7.80061 Alpha virt. eigenvalues -- 7.80339 7.81578 7.82463 7.85075 7.85952 Alpha virt. eigenvalues -- 7.86175 7.95361 7.96356 7.97060 7.98735 Alpha virt. eigenvalues -- 7.98855 7.99439 8.02053 8.03405 8.04122 Alpha virt. eigenvalues -- 8.05432 8.05782 8.07856 8.09381 8.13485 Alpha virt. eigenvalues -- 8.13556 8.14295 8.14664 8.17035 8.18635 Alpha virt. eigenvalues -- 8.19321 8.19326 8.22284 8.22534 8.23670 Alpha virt. eigenvalues -- 8.23721 8.26945 8.33803 8.36404 8.36634 Alpha virt. eigenvalues -- 8.38905 8.39631 8.40300 8.41386 8.41798 Alpha virt. eigenvalues -- 8.44939 8.45773 8.48039 8.48437 8.49462 Alpha virt. eigenvalues -- 8.49670 8.51443 8.51792 8.52172 8.52794 Alpha virt. eigenvalues -- 8.54319 8.57993 8.58933 8.58950 8.60568 Alpha virt. eigenvalues -- 8.60626 8.63796 8.66948 8.67665 8.71066 Alpha virt. eigenvalues -- 8.73462 8.79485 8.85574 8.85834 8.87870 Alpha virt. eigenvalues -- 8.89589 8.89817 8.90641 8.91602 8.91862 Alpha virt. eigenvalues -- 8.93726 8.96780 8.98166 8.98449 9.00528 Alpha virt. eigenvalues -- 9.01906 9.03628 9.05614 9.06089 9.07401 Alpha virt. eigenvalues -- 9.08931 9.13367 9.13563 9.13642 9.16689 Alpha virt. eigenvalues -- 9.17072 9.23350 9.31588 9.42964 9.43531 Alpha virt. eigenvalues -- 9.48856 9.67657 9.72838 9.73466 9.77068 Alpha virt. eigenvalues -- 9.79367 9.79483 9.81271 9.83818 9.84662 Alpha virt. eigenvalues -- 9.85379 9.88385 9.88654 9.88720 9.90399 Alpha virt. eigenvalues -- 9.91146 9.93489 9.94842 9.95313 10.12097 Alpha virt. eigenvalues -- 10.12598 10.13135 10.22527 10.22604 10.25981 Alpha virt. eigenvalues -- 10.27877 10.27936 10.32769 10.40845 10.42881 Alpha virt. eigenvalues -- 10.44855 10.46043 10.58306 10.58706 10.62314 Alpha virt. eigenvalues -- 10.62423 10.68572 10.71198 10.78011 11.01328 Alpha virt. eigenvalues -- 11.35786 11.35873 12.09025 12.29561 12.33173 Alpha virt. eigenvalues -- 12.33830 12.35151 12.35506 12.44329 13.29109 Alpha virt. eigenvalues -- 13.36607 13.36880 24.76602 28.76137 29.05414 Alpha virt. eigenvalues -- 29.09804 29.09974 29.14264 29.18788 38.10149 Alpha virt. eigenvalues -- 84.18553 148.14886 148.15322 148.15655 197.46197 Alpha virt. eigenvalues -- 451.22673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929241 0.221602 -0.054319 -0.051789 -0.054319 0.237329 2 C 0.221602 4.664410 0.428006 0.434098 0.428006 -0.068938 3 H -0.054319 0.428006 0.636403 -0.022168 -0.012671 -0.003720 4 H -0.051789 0.434098 -0.022168 0.632748 -0.022168 0.003110 5 H -0.054319 0.428006 -0.012671 -0.022168 0.636403 -0.008523 6 C 0.237329 -0.068938 -0.003720 0.003110 -0.008523 4.637461 7 H -0.053337 0.003721 0.001025 0.006699 -0.000481 0.437002 8 H -0.051864 -0.005288 0.002831 0.001173 -0.000032 0.422071 9 H -0.055615 -0.009941 -0.000607 -0.000359 -0.000926 0.423224 10 C 0.237329 -0.068938 -0.008523 0.003110 -0.003720 -0.072769 11 H -0.051864 -0.005288 -0.000032 0.001173 0.002831 -0.008317 12 H -0.053337 0.003721 -0.000481 0.006699 0.001025 0.004188 13 H -0.055615 -0.009941 -0.000926 -0.000359 -0.000607 -0.004619 14 H 0.086385 -0.010113 0.003050 -0.002670 0.003050 -0.009043 15 S -0.050996 0.012250 0.001510 -0.000348 0.001510 0.004046 16 H 0.004380 -0.001071 0.000012 -0.000101 0.000012 0.000212 7 8 9 10 11 12 1 N -0.053337 -0.051864 -0.055615 0.237329 -0.051864 -0.053337 2 C 0.003721 -0.005288 -0.009941 -0.068938 -0.005288 0.003721 3 H 0.001025 0.002831 -0.000607 -0.008523 -0.000032 -0.000481 4 H 0.006699 0.001173 -0.000359 0.003110 0.001173 0.006699 5 H -0.000481 -0.000032 -0.000926 -0.003720 0.002831 0.001025 6 C 0.437002 0.422071 0.423224 -0.072769 -0.008317 0.004188 7 H 0.610068 -0.024045 -0.021015 0.004188 -0.000237 0.007931 8 H -0.024045 0.633124 -0.008268 -0.008317 -0.000929 -0.000237 9 H -0.021015 -0.008268 0.647849 -0.004619 -0.000032 0.001895 10 C 0.004188 -0.008317 -0.004619 4.637461 0.422071 0.437002 11 H -0.000237 -0.000929 -0.000032 0.422071 0.633124 -0.024045 12 H 0.007931 -0.000237 0.001895 0.437002 -0.024045 0.610068 13 H 0.001895 -0.000032 0.001337 0.423224 -0.008268 -0.021015 14 H -0.001622 0.002916 0.001247 -0.009043 0.002916 -0.001622 15 S -0.000142 0.001803 -0.000553 0.004046 0.001803 -0.000142 16 H 0.000070 0.000023 -0.000228 0.000212 0.000023 0.000070 13 14 15 16 1 N -0.055615 0.086385 -0.050996 0.004380 2 C -0.009941 -0.010113 0.012250 -0.001071 3 H -0.000926 0.003050 0.001510 0.000012 4 H -0.000359 -0.002670 -0.000348 -0.000101 5 H -0.000607 0.003050 0.001510 0.000012 6 C -0.004619 -0.009043 0.004046 0.000212 7 H 0.001895 -0.001622 -0.000142 0.000070 8 H -0.000032 0.002916 0.001803 0.000023 9 H 0.001337 0.001247 -0.000553 -0.000228 10 C 0.423224 -0.009043 0.004046 0.000212 11 H -0.008268 0.002916 0.001803 0.000023 12 H -0.021015 -0.001622 -0.000142 0.000070 13 H 0.647849 0.001247 -0.000553 -0.000228 14 H 0.001247 0.496617 0.293850 -0.003743 15 S -0.000553 0.293850 15.658348 0.343842 16 H -0.000228 -0.003743 0.343842 0.600160 Mulliken charges: 1 1 N -0.183213 2 C -0.016298 3 H 0.030608 4 H 0.011151 5 H 0.030608 6 C 0.007284 7 H 0.028279 8 H 0.035070 9 H 0.026609 10 C 0.007284 11 H 0.035070 12 H 0.028279 13 H 0.026609 14 H 0.146578 15 S -0.270274 16 H 0.056355 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183213 2 C 0.056070 6 C 0.097242 10 C 0.097242 15 S -0.067341 APT charges: 1 1 N -0.730292 2 C 0.320501 3 H -0.008921 4 H -0.080908 5 H -0.008921 6 C 0.325436 7 H -0.083739 8 H -0.007899 9 H -0.013103 10 C 0.325436 11 H -0.007899 12 H -0.083739 13 H -0.013103 14 H 0.361757 15 S -0.326835 16 H 0.032231 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730292 2 C 0.221751 6 C 0.220694 10 C 0.220694 15 S 0.067153 Electronic spatial extent (au): = 929.4060 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6783 Y= -0.8293 Z= 0.0000 Tot= 2.8038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9114 YY= -39.8698 ZZ= -43.0009 XY= -2.7032 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6507 YY= 3.3909 ZZ= 0.2598 XY= -2.7032 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.2774 YYY= -1.7440 ZZZ= 0.0000 XYY= 1.6912 XXY= -8.2355 XXZ= 0.0000 XZZ= -6.1610 YZZ= 0.0011 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -883.2235 YYYY= -220.3814 ZZZZ= -219.8833 XXXY= -48.2291 XXXZ= 0.0000 YYYX= -27.0672 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.4147 XXZZ= -198.1399 YYZZ= -74.1387 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6540 N-N= 2.356446171416D+02 E-N=-1.825776742733D+03 KE= 5.723939408969D+02 Exact polarizability: 90.690 0.804 74.234 0.000 0.000 75.394 Approx polarizability: 117.859 -0.285 106.425 0.000 0.000 103.029 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001681 0.000011079 0.000000000 2 6 -0.000027573 0.000001846 0.000000000 3 1 -0.000003764 0.000001160 0.000000004 4 1 -0.000002793 -0.000002605 0.000000000 5 1 -0.000003764 0.000001160 -0.000000004 6 6 0.000011426 0.000018600 0.000007700 7 1 0.000001056 0.000000974 0.000001502 8 1 0.000001139 0.000002713 -0.000000290 9 1 0.000001563 0.000001978 0.000001669 10 6 0.000011426 0.000018600 -0.000007700 11 1 0.000001139 0.000002713 0.000000290 12 1 0.000001056 0.000000974 -0.000001502 13 1 0.000001563 0.000001978 -0.000001669 14 1 0.000011094 -0.000045549 0.000000000 15 16 -0.000060499 -0.000037188 0.000000000 16 1 0.000055251 0.000021569 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060499 RMS 0.000016336 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 8 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6269327815 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6158461825 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.42D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.91D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000186 -0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016611872 A.U. after 5 cycles NFock= 5 Conv=0.90D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.69066126D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.00D+00 6.38D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.60D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.53D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.52D-06 2.38D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.62D-09 9.82D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.65D-12 3.43D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.88D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83028 -14.33146 -10.20060 -10.20060 -10.20058 Alpha occ. eigenvalues -- -7.91280 -5.87565 -5.87258 -5.86787 -0.93952 Alpha occ. eigenvalues -- -0.72146 -0.72137 -0.71547 -0.60705 -0.48905 Alpha occ. eigenvalues -- -0.48371 -0.48346 -0.41752 -0.40985 -0.40923 Alpha occ. eigenvalues -- -0.38488 -0.37936 -0.37926 -0.34596 -0.24280 Alpha occ. eigenvalues -- -0.23634 Alpha virt. eigenvalues -- -0.01288 0.01026 0.01501 0.01698 0.03130 Alpha virt. eigenvalues -- 0.04156 0.04405 0.04804 0.05436 0.05915 Alpha virt. eigenvalues -- 0.06216 0.08302 0.08846 0.08929 0.10086 Alpha virt. eigenvalues -- 0.10611 0.10807 0.11459 0.12244 0.12463 Alpha virt. eigenvalues -- 0.13906 0.14109 0.16265 0.16640 0.16934 Alpha virt. eigenvalues -- 0.17501 0.18312 0.19544 0.19615 0.19749 Alpha virt. eigenvalues -- 0.19820 0.20391 0.20972 0.21993 0.22764 Alpha virt. eigenvalues -- 0.23216 0.24269 0.24855 0.25260 0.25609 Alpha virt. eigenvalues -- 0.26198 0.26523 0.26614 0.26634 0.27256 Alpha virt. eigenvalues -- 0.28085 0.28645 0.28730 0.28759 0.29515 Alpha virt. eigenvalues -- 0.29687 0.30079 0.31208 0.32433 0.32906 Alpha virt. eigenvalues -- 0.33386 0.33622 0.34358 0.34406 0.35684 Alpha virt. eigenvalues -- 0.35795 0.36486 0.36866 0.37169 0.37335 Alpha virt. eigenvalues -- 0.38218 0.38887 0.38891 0.40224 0.41342 Alpha virt. eigenvalues -- 0.42186 0.42981 0.43037 0.44211 0.44657 Alpha virt. eigenvalues -- 0.44785 0.46059 0.46091 0.47094 0.47617 Alpha virt. eigenvalues -- 0.48052 0.48662 0.49205 0.49884 0.49895 Alpha virt. eigenvalues -- 0.50963 0.52640 0.53934 0.54631 0.55560 Alpha virt. eigenvalues -- 0.55773 0.56302 0.56866 0.57612 0.58182 Alpha virt. eigenvalues -- 0.59798 0.59891 0.60216 0.61207 0.63776 Alpha virt. eigenvalues -- 0.64441 0.64628 0.65080 0.67437 0.67577 Alpha virt. eigenvalues -- 0.67973 0.73402 0.73656 0.74569 0.75051 Alpha virt. eigenvalues -- 0.76827 0.78215 0.78684 0.79473 0.81224 Alpha virt. eigenvalues -- 0.81895 0.82921 0.83214 0.84282 0.87195 Alpha virt. eigenvalues -- 0.87692 0.88178 0.88319 0.88891 0.91489 Alpha virt. eigenvalues -- 0.92788 0.93336 0.93376 0.96490 0.97388 Alpha virt. eigenvalues -- 0.99274 0.99280 1.00743 1.01080 1.02733 Alpha virt. eigenvalues -- 1.03018 1.03975 1.04652 1.04824 1.05944 Alpha virt. eigenvalues -- 1.06622 1.08886 1.09454 1.09845 1.10527 Alpha virt. eigenvalues -- 1.11186 1.12290 1.12883 1.12985 1.14218 Alpha virt. eigenvalues -- 1.15958 1.16115 1.17684 1.18743 1.19117 Alpha virt. eigenvalues -- 1.21190 1.23609 1.23759 1.24703 1.24801 Alpha virt. eigenvalues -- 1.25487 1.26007 1.26649 1.29932 1.31671 Alpha virt. eigenvalues -- 1.32266 1.32266 1.32883 1.36119 1.37634 Alpha virt. eigenvalues -- 1.37892 1.38297 1.40560 1.42123 1.44197 Alpha virt. eigenvalues -- 1.44283 1.45672 1.45781 1.47304 1.47948 Alpha virt. eigenvalues -- 1.49383 1.49835 1.50270 1.56993 1.57496 Alpha virt. eigenvalues -- 1.58877 1.59997 1.61029 1.61360 1.65522 Alpha virt. eigenvalues -- 1.66246 1.67798 1.73387 1.75721 1.80047 Alpha virt. eigenvalues -- 1.80366 1.83648 1.84188 1.84500 1.88748 Alpha virt. eigenvalues -- 1.89361 1.89846 1.95002 1.98658 1.99053 Alpha virt. eigenvalues -- 2.00149 2.03417 2.04077 2.04282 2.05732 Alpha virt. eigenvalues -- 2.06789 2.07817 2.09459 2.09927 2.13877 Alpha virt. eigenvalues -- 2.14769 2.14931 2.16197 2.16552 2.16981 Alpha virt. eigenvalues -- 2.17899 2.20427 2.20830 2.22351 2.23578 Alpha virt. eigenvalues -- 2.24148 2.26005 2.26042 2.27477 2.29430 Alpha virt. eigenvalues -- 2.30029 2.31706 2.33371 2.34060 2.34435 Alpha virt. eigenvalues -- 2.37143 2.37920 2.38508 2.40553 2.42855 Alpha virt. eigenvalues -- 2.43978 2.47503 2.48458 2.51379 2.52866 Alpha virt. eigenvalues -- 2.52878 2.54431 2.54580 2.55221 2.56076 Alpha virt. eigenvalues -- 2.56731 2.57414 2.58643 2.60990 2.62239 Alpha virt. eigenvalues -- 2.66688 2.68346 2.68420 2.69294 2.70160 Alpha virt. eigenvalues -- 2.70557 2.71135 2.71252 2.73750 2.76881 Alpha virt. eigenvalues -- 2.77760 2.79570 2.81099 2.82246 2.83558 Alpha virt. eigenvalues -- 2.84474 2.87762 2.87763 2.87954 2.90059 Alpha virt. eigenvalues -- 2.90079 2.91894 2.92580 2.93081 2.94308 Alpha virt. eigenvalues -- 2.95740 2.96219 2.96556 2.99063 2.99436 Alpha virt. eigenvalues -- 3.01082 3.01538 3.01962 3.02732 3.04348 Alpha virt. eigenvalues -- 3.05506 3.06753 3.06955 3.07435 3.09826 Alpha virt. eigenvalues -- 3.12689 3.15650 3.16761 3.17841 3.18401 Alpha virt. eigenvalues -- 3.19454 3.20517 3.24690 3.25109 3.26710 Alpha virt. eigenvalues -- 3.27788 3.30953 3.31553 3.32600 3.33073 Alpha virt. eigenvalues -- 3.33088 3.35268 3.36194 3.38709 3.40049 Alpha virt. eigenvalues -- 3.40422 3.41769 3.44874 3.45142 3.46210 Alpha virt. eigenvalues -- 3.47092 3.49687 3.50160 3.55048 3.55085 Alpha virt. eigenvalues -- 3.55399 3.55681 3.58261 3.58969 3.62438 Alpha virt. eigenvalues -- 3.62648 3.66552 3.67324 3.67449 3.69591 Alpha virt. eigenvalues -- 3.74960 3.75215 3.76230 3.76810 3.81325 Alpha virt. eigenvalues -- 3.81773 3.82243 3.90665 3.91003 3.91069 Alpha virt. eigenvalues -- 3.95199 3.95885 3.96518 3.96974 3.98104 Alpha virt. eigenvalues -- 3.99896 4.01594 4.03067 4.03810 4.07551 Alpha virt. eigenvalues -- 4.09023 4.09111 4.13987 4.14108 4.20921 Alpha virt. eigenvalues -- 4.21257 4.24968 4.25744 4.29336 4.37120 Alpha virt. eigenvalues -- 4.42498 4.44092 4.47991 4.48584 4.53678 Alpha virt. eigenvalues -- 4.60512 4.81810 4.83248 4.90466 5.10943 Alpha virt. eigenvalues -- 5.11327 5.15600 5.18442 5.28587 5.28804 Alpha virt. eigenvalues -- 5.46324 5.46592 5.52464 5.52554 5.57431 Alpha virt. eigenvalues -- 5.58686 5.69040 5.69207 5.72502 5.73108 Alpha virt. eigenvalues -- 5.76971 5.77457 5.77829 5.77874 5.79565 Alpha virt. eigenvalues -- 5.81831 5.82310 5.83462 5.83624 5.84055 Alpha virt. eigenvalues -- 5.85768 5.87525 5.90547 5.90770 5.90844 Alpha virt. eigenvalues -- 5.92821 5.92976 5.93265 5.94359 5.95071 Alpha virt. eigenvalues -- 5.99786 5.99893 6.05306 6.05753 6.06030 Alpha virt. eigenvalues -- 6.06550 6.06611 6.13343 6.14335 6.17210 Alpha virt. eigenvalues -- 6.21277 6.23082 6.23711 6.23747 6.26400 Alpha virt. eigenvalues -- 6.26972 6.27975 6.30326 6.30650 6.32304 Alpha virt. eigenvalues -- 6.33599 6.35500 6.35638 6.36756 6.38111 Alpha virt. eigenvalues -- 6.38730 6.39075 6.43267 6.45909 6.46617 Alpha virt. eigenvalues -- 6.47613 6.47964 6.50198 6.51091 6.52323 Alpha virt. eigenvalues -- 6.55544 6.55879 6.59833 6.64599 6.65298 Alpha virt. eigenvalues -- 6.68581 6.68755 6.69674 6.70446 6.75049 Alpha virt. eigenvalues -- 6.75391 6.76600 6.80104 6.80489 6.82704 Alpha virt. eigenvalues -- 6.83074 6.85125 6.87514 6.88060 6.94187 Alpha virt. eigenvalues -- 6.99887 7.01155 7.01759 7.05745 7.06216 Alpha virt. eigenvalues -- 7.08644 7.16661 7.17472 7.22067 7.24463 Alpha virt. eigenvalues -- 7.25689 7.36579 7.37118 7.37410 7.38093 Alpha virt. eigenvalues -- 7.39749 7.40191 7.40285 7.42390 7.43631 Alpha virt. eigenvalues -- 7.44013 7.48376 7.48577 7.48645 7.49838 Alpha virt. eigenvalues -- 7.50139 7.50421 7.50541 7.57351 7.57439 Alpha virt. eigenvalues -- 7.63398 7.66425 7.66657 7.68765 7.72600 Alpha virt. eigenvalues -- 7.73472 7.73996 7.75494 7.78204 7.80054 Alpha virt. eigenvalues -- 7.80324 7.81616 7.82488 7.84983 7.86023 Alpha virt. eigenvalues -- 7.86171 7.95332 7.96321 7.97031 7.98674 Alpha virt. eigenvalues -- 7.98811 7.99407 8.01968 8.03365 8.04199 Alpha virt. eigenvalues -- 8.05377 8.05779 8.07877 8.09361 8.13446 Alpha virt. eigenvalues -- 8.13576 8.14252 8.14557 8.17081 8.18683 Alpha virt. eigenvalues -- 8.19315 8.19334 8.22257 8.22436 8.23636 Alpha virt. eigenvalues -- 8.23748 8.26924 8.33835 8.36413 8.36588 Alpha virt. eigenvalues -- 8.38977 8.39638 8.40320 8.41361 8.41876 Alpha virt. eigenvalues -- 8.44983 8.45743 8.48030 8.48451 8.49494 Alpha virt. eigenvalues -- 8.49642 8.51408 8.51768 8.52157 8.52661 Alpha virt. eigenvalues -- 8.54169 8.57998 8.58924 8.58975 8.60620 Alpha virt. eigenvalues -- 8.60670 8.63782 8.66898 8.67588 8.71043 Alpha virt. eigenvalues -- 8.73436 8.79465 8.85453 8.85833 8.87892 Alpha virt. eigenvalues -- 8.89540 8.89803 8.90651 8.91542 8.91749 Alpha virt. eigenvalues -- 8.93665 8.96718 8.98094 8.98390 9.00620 Alpha virt. eigenvalues -- 9.01880 9.03664 9.05496 9.06071 9.07333 Alpha virt. eigenvalues -- 9.08893 9.13306 9.13513 9.13586 9.16622 Alpha virt. eigenvalues -- 9.16994 9.22991 9.31629 9.43074 9.43675 Alpha virt. eigenvalues -- 9.48741 9.67671 9.72839 9.73436 9.76950 Alpha virt. eigenvalues -- 9.79354 9.79462 9.81227 9.83726 9.84637 Alpha virt. eigenvalues -- 9.85302 9.88410 9.88658 9.88692 9.90386 Alpha virt. eigenvalues -- 9.91104 9.93456 9.94800 9.95194 10.12146 Alpha virt. eigenvalues -- 10.12567 10.13121 10.22404 10.22441 10.26018 Alpha virt. eigenvalues -- 10.27895 10.27932 10.32697 10.40780 10.42977 Alpha virt. eigenvalues -- 10.44905 10.46009 10.58261 10.58639 10.62225 Alpha virt. eigenvalues -- 10.62327 10.68819 10.71206 10.77890 11.01563 Alpha virt. eigenvalues -- 11.35856 11.35911 12.09058 12.29613 12.33082 Alpha virt. eigenvalues -- 12.33589 12.35185 12.35641 12.44641 13.29119 Alpha virt. eigenvalues -- 13.36604 13.36881 24.76538 28.76136 29.05468 Alpha virt. eigenvalues -- 29.09744 29.09921 29.14178 29.18854 38.10217 Alpha virt. eigenvalues -- 84.18488 148.14940 148.15264 148.15605 197.46272 Alpha virt. eigenvalues -- 451.22572 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929989 0.222083 -0.054240 -0.052250 -0.054240 0.237267 2 C 0.222083 4.663338 0.427828 0.434147 0.427828 -0.068957 3 H -0.054240 0.427828 0.636224 -0.022127 -0.012674 -0.003712 4 H -0.052250 0.434147 -0.022127 0.633228 -0.022127 0.003064 5 H -0.054240 0.427828 -0.012674 -0.022127 0.636224 -0.008525 6 C 0.237267 -0.068957 -0.003712 0.003064 -0.008525 4.637177 7 H -0.053325 0.003884 0.001034 0.006669 -0.000474 0.437121 8 H -0.051843 -0.005267 0.002841 0.001134 -0.000031 0.422213 9 H -0.055648 -0.009967 -0.000604 -0.000360 -0.000931 0.423162 10 C 0.237267 -0.068957 -0.008525 0.003064 -0.003712 -0.072487 11 H -0.051843 -0.005267 -0.000031 0.001134 0.002841 -0.008324 12 H -0.053325 0.003884 -0.000474 0.006669 0.001034 0.004206 13 H -0.055648 -0.009967 -0.000931 -0.000360 -0.000604 -0.004605 14 H 0.085853 -0.009660 0.003080 -0.002631 0.003080 -0.009037 15 S -0.050633 0.012102 0.001494 -0.000359 0.001494 0.004003 16 H 0.004369 -0.001066 0.000012 -0.000100 0.000012 0.000175 7 8 9 10 11 12 1 N -0.053325 -0.051843 -0.055648 0.237267 -0.051843 -0.053325 2 C 0.003884 -0.005267 -0.009967 -0.068957 -0.005267 0.003884 3 H 0.001034 0.002841 -0.000604 -0.008525 -0.000031 -0.000474 4 H 0.006669 0.001134 -0.000360 0.003064 0.001134 0.006669 5 H -0.000474 -0.000031 -0.000931 -0.003712 0.002841 0.001034 6 C 0.437121 0.422213 0.423162 -0.072487 -0.008324 0.004206 7 H 0.610245 -0.024165 -0.021061 0.004206 -0.000249 0.007834 8 H -0.024165 0.632987 -0.008171 -0.008324 -0.000930 -0.000249 9 H -0.021061 -0.008171 0.647848 -0.004605 -0.000018 0.001878 10 C 0.004206 -0.008324 -0.004605 4.637177 0.422213 0.437121 11 H -0.000249 -0.000930 -0.000018 0.422213 0.632987 -0.024165 12 H 0.007834 -0.000249 0.001878 0.437121 -0.024165 0.610245 13 H 0.001878 -0.000018 0.001372 0.423162 -0.008171 -0.021061 14 H -0.001660 0.002904 0.001249 -0.009037 0.002904 -0.001660 15 S -0.000129 0.001800 -0.000543 0.004003 0.001800 -0.000129 16 H 0.000068 0.000022 -0.000228 0.000175 0.000022 0.000068 13 14 15 16 1 N -0.055648 0.085853 -0.050633 0.004369 2 C -0.009967 -0.009660 0.012102 -0.001066 3 H -0.000931 0.003080 0.001494 0.000012 4 H -0.000360 -0.002631 -0.000359 -0.000100 5 H -0.000604 0.003080 0.001494 0.000012 6 C -0.004605 -0.009037 0.004003 0.000175 7 H 0.001878 -0.001660 -0.000129 0.000068 8 H -0.000018 0.002904 0.001800 0.000022 9 H 0.001372 0.001249 -0.000543 -0.000228 10 C 0.423162 -0.009037 0.004003 0.000175 11 H -0.008171 0.002904 0.001800 0.000022 12 H -0.021061 -0.001660 -0.000129 0.000068 13 H 0.647848 0.001249 -0.000543 -0.000228 14 H 0.001249 0.495807 0.294407 -0.003591 15 S -0.000543 0.294407 15.657869 0.343759 16 H -0.000228 -0.003591 0.343759 0.600103 Mulliken charges: 1 1 N -0.183830 2 C -0.015987 3 H 0.030806 4 H 0.011203 5 H 0.030806 6 C 0.007260 7 H 0.028126 8 H 0.035097 9 H 0.026629 10 C 0.007260 11 H 0.035097 12 H 0.028126 13 H 0.026629 14 H 0.146743 15 S -0.270392 16 H 0.056427 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183830 2 C 0.056828 6 C 0.097111 10 C 0.097111 15 S -0.067221 APT charges: 1 1 N -0.730587 2 C 0.320839 3 H -0.008982 4 H -0.081211 5 H -0.008982 6 C 0.326128 7 H -0.084006 8 H -0.007956 9 H -0.013153 10 C 0.326128 11 H -0.007956 12 H -0.084006 13 H -0.013153 14 H 0.360683 15 S -0.325999 16 H 0.032215 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730587 2 C 0.221663 6 C 0.221013 10 C 0.221013 15 S 0.066899 Electronic spatial extent (au): = 929.6201 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6642 Y= -0.8313 Z= 0.0000 Tot= 2.7909 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8768 YY= -39.8807 ZZ= -43.0037 XY= -2.7120 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6231 YY= 3.3730 ZZ= 0.2501 XY= -2.7120 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1141 YYY= -1.7370 ZZZ= 0.0000 XYY= 1.6833 XXY= -8.2612 XXZ= 0.0000 XZZ= -6.1567 YZZ= 0.0049 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.6288 YYYY= -220.5308 ZZZZ= -220.0680 XXXY= -48.2648 XXXZ= 0.0000 YYYX= -27.0237 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.4464 XXZZ= -198.1732 YYZZ= -74.1900 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6305 N-N= 2.356158461825D+02 E-N=-1.825718815259D+03 KE= 5.723931589470D+02 Exact polarizability: 90.676 0.786 74.248 0.000 0.000 75.408 Approx polarizability: 117.837 -0.313 106.414 0.000 0.000 103.039 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000275446 -0.000001111 0.000000000 2 6 -0.000041703 -0.000070480 0.000000000 3 1 -0.000015203 0.000001659 0.000000043 4 1 -0.000004422 -0.000031691 0.000000000 5 1 -0.000015203 0.000001659 -0.000000043 6 6 -0.000041016 0.000036339 -0.000059763 7 1 -0.000004208 0.000016090 -0.000027165 8 1 -0.000014987 -0.000000710 0.000001482 9 1 -0.000015362 -0.000000634 0.000001516 10 6 -0.000041016 0.000036339 0.000059763 11 1 -0.000014987 -0.000000710 -0.000001482 12 1 -0.000004208 0.000016090 0.000027165 13 1 -0.000015362 -0.000000634 -0.000001516 14 1 -0.000001943 0.000001397 0.000000000 15 16 -0.000043170 -0.000002946 0.000000000 16 1 -0.000002654 -0.000000658 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275446 RMS 0.000046113 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 9 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6784432489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6673532740 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= -0.000186 0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016611862 A.U. after 5 cycles NFock= 5 Conv=0.88D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68164130D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.49D-04 4.59D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.50D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.57D-09 9.67D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.60D-12 3.41D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.91D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83002 -14.33172 -10.20066 -10.20065 -10.20064 Alpha occ. eigenvalues -- -7.91256 -5.87540 -5.87233 -5.86763 -0.93982 Alpha occ. eigenvalues -- -0.72145 -0.72137 -0.71526 -0.60726 -0.48935 Alpha occ. eigenvalues -- -0.48375 -0.48349 -0.41738 -0.40995 -0.40932 Alpha occ. eigenvalues -- -0.38495 -0.37927 -0.37918 -0.34584 -0.24262 Alpha occ. eigenvalues -- -0.23681 Alpha virt. eigenvalues -- -0.01286 0.01027 0.01501 0.01697 0.03145 Alpha virt. eigenvalues -- 0.04157 0.04408 0.04797 0.05430 0.05917 Alpha virt. eigenvalues -- 0.06218 0.08302 0.08848 0.08931 0.10106 Alpha virt. eigenvalues -- 0.10618 0.10816 0.11465 0.12242 0.12464 Alpha virt. eigenvalues -- 0.13900 0.14108 0.16269 0.16638 0.16934 Alpha virt. eigenvalues -- 0.17490 0.18315 0.19542 0.19616 0.19756 Alpha virt. eigenvalues -- 0.19834 0.20385 0.20970 0.21987 0.22766 Alpha virt. eigenvalues -- 0.23245 0.24278 0.24866 0.25256 0.25612 Alpha virt. eigenvalues -- 0.26189 0.26526 0.26609 0.26627 0.27258 Alpha virt. eigenvalues -- 0.28086 0.28644 0.28723 0.28756 0.29515 Alpha virt. eigenvalues -- 0.29689 0.30080 0.31216 0.32432 0.32931 Alpha virt. eigenvalues -- 0.33415 0.33629 0.34360 0.34387 0.35677 Alpha virt. eigenvalues -- 0.35802 0.36498 0.36867 0.37179 0.37345 Alpha virt. eigenvalues -- 0.38222 0.38889 0.38897 0.40242 0.41346 Alpha virt. eigenvalues -- 0.42181 0.42997 0.43030 0.44195 0.44650 Alpha virt. eigenvalues -- 0.44817 0.46092 0.46114 0.47097 0.47615 Alpha virt. eigenvalues -- 0.48047 0.48724 0.49192 0.49880 0.49890 Alpha virt. eigenvalues -- 0.50964 0.52645 0.53926 0.54644 0.55572 Alpha virt. eigenvalues -- 0.55787 0.56281 0.56874 0.57591 0.58201 Alpha virt. eigenvalues -- 0.59738 0.59831 0.60188 0.61194 0.63751 Alpha virt. eigenvalues -- 0.64396 0.64654 0.65161 0.67459 0.67573 Alpha virt. eigenvalues -- 0.67938 0.73421 0.73673 0.74532 0.75019 Alpha virt. eigenvalues -- 0.76839 0.78321 0.78685 0.79421 0.81241 Alpha virt. eigenvalues -- 0.81904 0.82920 0.83214 0.84252 0.87188 Alpha virt. eigenvalues -- 0.87730 0.88259 0.88357 0.88914 0.91483 Alpha virt. eigenvalues -- 0.92766 0.93334 0.93373 0.96486 0.97381 Alpha virt. eigenvalues -- 0.99184 0.99332 1.00751 1.01102 1.02727 Alpha virt. eigenvalues -- 1.03035 1.03991 1.04663 1.04831 1.05930 Alpha virt. eigenvalues -- 1.06613 1.08893 1.09460 1.09849 1.10478 Alpha virt. eigenvalues -- 1.11239 1.12313 1.12955 1.13002 1.14233 Alpha virt. eigenvalues -- 1.15970 1.16135 1.17730 1.18745 1.19124 Alpha virt. eigenvalues -- 1.21194 1.23624 1.23738 1.24739 1.24806 Alpha virt. eigenvalues -- 1.25427 1.26086 1.26613 1.29951 1.31677 Alpha virt. eigenvalues -- 1.32265 1.32280 1.32947 1.36192 1.37533 Alpha virt. eigenvalues -- 1.37931 1.38375 1.40566 1.42127 1.44159 Alpha virt. eigenvalues -- 1.44315 1.45717 1.45898 1.47214 1.47940 Alpha virt. eigenvalues -- 1.49423 1.49848 1.50224 1.56810 1.57565 Alpha virt. eigenvalues -- 1.58671 1.59931 1.60935 1.61376 1.65524 Alpha virt. eigenvalues -- 1.66221 1.67806 1.73409 1.75844 1.80081 Alpha virt. eigenvalues -- 1.80426 1.83690 1.84175 1.84466 1.88755 Alpha virt. eigenvalues -- 1.89332 1.89811 1.94987 1.98654 1.99046 Alpha virt. eigenvalues -- 2.00207 2.03441 2.04045 2.04268 2.05674 Alpha virt. eigenvalues -- 2.06726 2.07761 2.09494 2.09925 2.13866 Alpha virt. eigenvalues -- 2.14771 2.14998 2.16241 2.16601 2.17053 Alpha virt. eigenvalues -- 2.17795 2.20385 2.20819 2.22360 2.23590 Alpha virt. eigenvalues -- 2.24266 2.26088 2.26189 2.27477 2.29398 Alpha virt. eigenvalues -- 2.30026 2.31747 2.33622 2.34081 2.34463 Alpha virt. eigenvalues -- 2.37180 2.37903 2.38635 2.40572 2.42964 Alpha virt. eigenvalues -- 2.44079 2.47455 2.48406 2.51255 2.52768 Alpha virt. eigenvalues -- 2.52781 2.54407 2.54646 2.55213 2.56190 Alpha virt. eigenvalues -- 2.56771 2.57482 2.58709 2.60977 2.62248 Alpha virt. eigenvalues -- 2.66766 2.68362 2.68377 2.69382 2.70294 Alpha virt. eigenvalues -- 2.70561 2.71204 2.71298 2.73804 2.76948 Alpha virt. eigenvalues -- 2.77700 2.79529 2.81093 2.82329 2.83632 Alpha virt. eigenvalues -- 2.84483 2.87731 2.87808 2.87986 2.90094 Alpha virt. eigenvalues -- 2.90124 2.91984 2.92637 2.93064 2.94306 Alpha virt. eigenvalues -- 2.95716 2.96175 2.96570 2.99040 2.99452 Alpha virt. eigenvalues -- 3.01127 3.01584 3.02098 3.02864 3.04356 Alpha virt. eigenvalues -- 3.05381 3.06654 3.06948 3.07584 3.09831 Alpha virt. eigenvalues -- 3.12707 3.15542 3.16746 3.17825 3.18470 Alpha virt. eigenvalues -- 3.19535 3.20558 3.24708 3.25143 3.26754 Alpha virt. eigenvalues -- 3.27772 3.30977 3.31607 3.32666 3.33140 Alpha virt. eigenvalues -- 3.33146 3.35218 3.36276 3.38702 3.40150 Alpha virt. eigenvalues -- 3.40394 3.41826 3.44960 3.45155 3.46291 Alpha virt. eigenvalues -- 3.47190 3.49762 3.50271 3.55219 3.55233 Alpha virt. eigenvalues -- 3.55525 3.55716 3.58295 3.58990 3.62464 Alpha virt. eigenvalues -- 3.62780 3.66643 3.67315 3.67516 3.69662 Alpha virt. eigenvalues -- 3.74992 3.75096 3.76635 3.76720 3.81311 Alpha virt. eigenvalues -- 3.81709 3.82153 3.90730 3.90975 3.91039 Alpha virt. eigenvalues -- 3.95292 3.95812 3.96608 3.97098 3.97914 Alpha virt. eigenvalues -- 3.99981 4.01614 4.03001 4.03791 4.07652 Alpha virt. eigenvalues -- 4.08981 4.09049 4.14106 4.14229 4.21200 Alpha virt. eigenvalues -- 4.21519 4.24880 4.25833 4.29587 4.37208 Alpha virt. eigenvalues -- 4.42500 4.44158 4.48092 4.48660 4.53535 Alpha virt. eigenvalues -- 4.60424 4.81573 4.82949 4.90677 5.10862 Alpha virt. eigenvalues -- 5.11265 5.15667 5.18535 5.28508 5.28707 Alpha virt. eigenvalues -- 5.46209 5.46479 5.52525 5.52626 5.57534 Alpha virt. eigenvalues -- 5.58838 5.69218 5.69375 5.72560 5.73124 Alpha virt. eigenvalues -- 5.76902 5.77400 5.77907 5.77912 5.79589 Alpha virt. eigenvalues -- 5.81850 5.82389 5.83398 5.83566 5.84077 Alpha virt. eigenvalues -- 5.85811 5.87545 5.90495 5.90738 5.90747 Alpha virt. eigenvalues -- 5.92910 5.93033 5.93369 5.94364 5.95078 Alpha virt. eigenvalues -- 5.99718 5.99840 6.05244 6.05726 6.06139 Alpha virt. eigenvalues -- 6.06572 6.06731 6.13378 6.14378 6.17251 Alpha virt. eigenvalues -- 6.21298 6.23137 6.23822 6.23860 6.26418 Alpha virt. eigenvalues -- 6.27037 6.28042 6.30271 6.30575 6.32314 Alpha virt. eigenvalues -- 6.33579 6.35457 6.35583 6.36740 6.38279 Alpha virt. eigenvalues -- 6.38659 6.39335 6.43361 6.46041 6.46708 Alpha virt. eigenvalues -- 6.47621 6.47972 6.50218 6.51085 6.52333 Alpha virt. eigenvalues -- 6.55260 6.55817 6.59800 6.64602 6.65325 Alpha virt. eigenvalues -- 6.68637 6.68804 6.69537 6.70304 6.75014 Alpha virt. eigenvalues -- 6.75488 6.76691 6.79933 6.80567 6.82758 Alpha virt. eigenvalues -- 6.83108 6.85128 6.87543 6.88103 6.94264 Alpha virt. eigenvalues -- 7.00004 7.01290 7.01841 7.05750 7.06006 Alpha virt. eigenvalues -- 7.08600 7.16419 7.17528 7.22137 7.24549 Alpha virt. eigenvalues -- 7.25775 7.36556 7.37085 7.37407 7.38087 Alpha virt. eigenvalues -- 7.39807 7.40164 7.40250 7.42412 7.43521 Alpha virt. eigenvalues -- 7.43915 7.48350 7.48547 7.48632 7.49904 Alpha virt. eigenvalues -- 7.50129 7.50435 7.50542 7.57178 7.57262 Alpha virt. eigenvalues -- 7.63423 7.66408 7.66633 7.68726 7.72641 Alpha virt. eigenvalues -- 7.73396 7.73915 7.75728 7.78309 7.80072 Alpha virt. eigenvalues -- 7.80351 7.81555 7.82436 7.85025 7.86065 Alpha virt. eigenvalues -- 7.86168 7.95402 7.96395 7.97058 7.98759 Alpha virt. eigenvalues -- 7.98819 7.99467 8.02129 8.03450 8.04183 Alpha virt. eigenvalues -- 8.05465 8.05761 8.07773 8.09422 8.13517 Alpha virt. eigenvalues -- 8.13528 8.14211 8.14763 8.17012 8.18686 Alpha virt. eigenvalues -- 8.19269 8.19342 8.22262 8.22394 8.23677 Alpha virt. eigenvalues -- 8.23819 8.26924 8.33760 8.36431 8.36617 Alpha virt. eigenvalues -- 8.38902 8.39646 8.40305 8.41309 8.41774 Alpha virt. eigenvalues -- 8.44956 8.45758 8.48043 8.48366 8.49403 Alpha virt. eigenvalues -- 8.49666 8.51483 8.51847 8.52180 8.52939 Alpha virt. eigenvalues -- 8.54477 8.57976 8.58844 8.58899 8.60482 Alpha virt. eigenvalues -- 8.60551 8.63815 8.67066 8.67738 8.71054 Alpha virt. eigenvalues -- 8.73490 8.79472 8.85707 8.85850 8.87855 Alpha virt. eigenvalues -- 8.89619 8.89837 8.90649 8.91571 8.91976 Alpha virt. eigenvalues -- 8.93696 8.96795 8.98236 8.98398 9.00686 Alpha virt. eigenvalues -- 9.01982 9.03637 9.05645 9.06096 9.07470 Alpha virt. eigenvalues -- 9.08971 9.13423 9.13610 9.13689 9.16762 Alpha virt. eigenvalues -- 9.17145 9.23618 9.31541 9.42806 9.43403 Alpha virt. eigenvalues -- 9.48963 9.67781 9.72972 9.73532 9.77037 Alpha virt. eigenvalues -- 9.79384 9.79500 9.81302 9.83954 9.84698 Alpha virt. eigenvalues -- 9.85396 9.88350 9.88648 9.88712 9.90460 Alpha virt. eigenvalues -- 9.91155 9.93534 9.94907 9.95343 10.12101 Alpha virt. eigenvalues -- 10.12608 10.13070 10.22685 10.22734 10.25943 Alpha virt. eigenvalues -- 10.27875 10.27907 10.32827 10.40910 10.42970 Alpha virt. eigenvalues -- 10.44867 10.45988 10.58369 10.58731 10.62414 Alpha virt. eigenvalues -- 10.62519 10.68309 10.71190 10.78135 11.01136 Alpha virt. eigenvalues -- 11.35732 11.35797 12.08987 12.29685 12.33154 Alpha virt. eigenvalues -- 12.34078 12.35039 12.35468 12.43912 13.29074 Alpha virt. eigenvalues -- 13.36604 13.36875 24.76628 28.76156 29.05361 Alpha virt. eigenvalues -- 29.09862 29.10049 29.14196 29.18895 38.10075 Alpha virt. eigenvalues -- 84.18579 148.14826 148.15378 148.15722 197.46115 Alpha virt. eigenvalues -- 451.22711 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.928565 0.221769 -0.054315 -0.051881 -0.054315 0.237225 2 C 0.221769 4.664637 0.427957 0.433949 0.427957 -0.069184 3 H -0.054315 0.427957 0.636393 -0.022044 -0.012774 -0.003742 4 H -0.051881 0.433949 -0.022044 0.632520 -0.022044 0.002992 5 H -0.054315 0.427957 -0.012774 -0.022044 0.636393 -0.008503 6 C 0.237225 -0.069184 -0.003742 0.002992 -0.008503 4.638228 7 H -0.053084 0.003718 0.001048 0.006775 -0.000472 0.436885 8 H -0.051890 -0.005297 0.002809 0.001183 -0.000044 0.422312 9 H -0.055664 -0.009946 -0.000617 -0.000355 -0.000924 0.423199 10 C 0.237225 -0.069184 -0.008503 0.002992 -0.003742 -0.072821 11 H -0.051890 -0.005297 -0.000044 0.001183 0.002809 -0.008294 12 H -0.053084 0.003718 -0.000472 0.006775 0.001048 0.004124 13 H -0.055664 -0.009946 -0.000924 -0.000355 -0.000617 -0.004631 14 H 0.086577 -0.009954 0.003055 -0.002592 0.003055 -0.009263 15 S -0.051015 0.012224 0.001495 -0.000364 0.001495 0.004076 16 H 0.004395 -0.001074 0.000012 -0.000101 0.000012 0.000185 7 8 9 10 11 12 1 N -0.053084 -0.051890 -0.055664 0.237225 -0.051890 -0.053084 2 C 0.003718 -0.005297 -0.009946 -0.069184 -0.005297 0.003718 3 H 0.001048 0.002809 -0.000617 -0.008503 -0.000044 -0.000472 4 H 0.006775 0.001183 -0.000355 0.002992 0.001183 0.006775 5 H -0.000472 -0.000044 -0.000924 -0.003742 0.002809 0.001048 6 C 0.436885 0.422312 0.423199 -0.072821 -0.008294 0.004124 7 H 0.609763 -0.024047 -0.020946 0.004124 -0.000237 0.007969 8 H -0.024047 0.633124 -0.008310 -0.008294 -0.000925 -0.000237 9 H -0.020946 -0.008310 0.647992 -0.004631 -0.000029 0.001915 10 C 0.004124 -0.008294 -0.004631 4.638228 0.422312 0.436885 11 H -0.000237 -0.000925 -0.000029 0.422312 0.633124 -0.024047 12 H 0.007969 -0.000237 0.001915 0.436885 -0.024047 0.609763 13 H 0.001915 -0.000029 0.001336 0.423199 -0.008310 -0.020946 14 H -0.001622 0.002885 0.001225 -0.009263 0.002885 -0.001622 15 S -0.000139 0.001792 -0.000553 0.004076 0.001792 -0.000139 16 H 0.000069 0.000022 -0.000223 0.000185 0.000022 0.000069 13 14 15 16 1 N -0.055664 0.086577 -0.051015 0.004395 2 C -0.009946 -0.009954 0.012224 -0.001074 3 H -0.000924 0.003055 0.001495 0.000012 4 H -0.000355 -0.002592 -0.000364 -0.000101 5 H -0.000617 0.003055 0.001495 0.000012 6 C -0.004631 -0.009263 0.004076 0.000185 7 H 0.001915 -0.001622 -0.000139 0.000069 8 H -0.000029 0.002885 0.001792 0.000022 9 H 0.001336 0.001225 -0.000553 -0.000223 10 C 0.423199 -0.009263 0.004076 0.000185 11 H -0.008310 0.002885 0.001792 0.000022 12 H -0.020946 -0.001622 -0.000139 0.000069 13 H 0.647992 0.001225 -0.000553 -0.000223 14 H 0.001225 0.496550 0.293686 -0.003727 15 S -0.000553 0.293686 15.658947 0.343916 16 H -0.000223 -0.003727 0.343916 0.600259 Mulliken charges: 1 1 N -0.182957 2 C -0.016046 3 H 0.030666 4 H 0.011367 5 H 0.030666 6 C 0.007214 7 H 0.028279 8 H 0.034946 9 H 0.026531 10 C 0.007214 11 H 0.034946 12 H 0.028279 13 H 0.026531 14 H 0.146900 15 S -0.270737 16 H 0.056200 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.182957 2 C 0.056652 6 C 0.096970 10 C 0.096970 15 S -0.067636 APT charges: 1 1 N -0.729846 2 C 0.319727 3 H -0.008876 4 H -0.080660 5 H -0.008876 6 C 0.324993 7 H -0.083464 8 H -0.007856 9 H -0.013046 10 C 0.324993 11 H -0.007856 12 H -0.083464 13 H -0.013046 14 H 0.362713 15 S -0.327530 16 H 0.032094 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.729846 2 C 0.221315 6 C 0.220627 10 C 0.220627 15 S 0.067277 Electronic spatial extent (au): = 929.2992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6829 Y= -0.8318 Z= 0.0000 Tot= 2.8089 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8929 YY= -39.8748 ZZ= -42.9982 XY= -2.7119 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6376 YY= 3.3805 ZZ= 0.2571 XY= -2.7119 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1998 YYY= -1.7400 ZZZ= 0.0000 XYY= 1.6699 XXY= -8.2645 XXZ= 0.0000 XZZ= -6.1697 YZZ= 0.0030 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -883.0338 YYYY= -220.1969 ZZZZ= -219.7478 XXXY= -48.2682 XXXZ= 0.0000 YYYX= -27.0146 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.4284 XXZZ= -198.1513 YYZZ= -74.0810 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6339 N-N= 2.356673532740D+02 E-N=-1.825823385346D+03 KE= 5.723947450801D+02 Exact polarizability: 90.706 0.788 74.220 0.000 0.000 75.386 Approx polarizability: 117.893 -0.312 106.396 0.000 0.000 103.027 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000280772 0.000000759 0.000000000 2 6 0.000040972 0.000070823 0.000000000 3 1 0.000014683 -0.000002258 -0.000000679 4 1 0.000007517 0.000031808 0.000000000 5 1 0.000014683 -0.000002258 0.000000679 6 6 0.000040595 -0.000036491 0.000060059 7 1 0.000007478 -0.000016194 0.000027216 8 1 0.000014442 0.000000404 -0.000002342 9 1 0.000014825 0.000001657 -0.000001707 10 6 0.000040595 -0.000036491 -0.000060059 11 1 0.000014442 0.000000404 0.000002342 12 1 0.000007478 -0.000016194 -0.000027216 13 1 0.000014825 0.000001657 0.000001707 14 1 0.000002274 -0.000001248 0.000000000 15 16 0.000043045 0.000003159 0.000000000 16 1 0.000002918 0.000000465 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280772 RMS 0.000046790 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 9 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6527166878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6416284368 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 0.000079 Rot= 1.000000 0.000001 -0.000005 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016611618 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68445207D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.75D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.62D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.90D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20067 -10.20061 -10.20058 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93967 Alpha occ. eigenvalues -- -0.72156 -0.72127 -0.71536 -0.60715 -0.48920 Alpha occ. eigenvalues -- -0.48376 -0.48345 -0.41745 -0.40991 -0.40926 Alpha occ. eigenvalues -- -0.38492 -0.37939 -0.37914 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05433 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08302 0.08847 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10615 0.10811 0.11462 0.12243 0.12463 Alpha virt. eigenvalues -- 0.13903 0.14109 0.16267 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17496 0.18314 0.19543 0.19615 0.19753 Alpha virt. eigenvalues -- 0.19827 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23230 0.24274 0.24860 0.25258 0.25610 Alpha virt. eigenvalues -- 0.26194 0.26525 0.26609 0.26633 0.27257 Alpha virt. eigenvalues -- 0.28086 0.28644 0.28726 0.28758 0.29515 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31212 0.32433 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34357 0.34398 0.35680 Alpha virt. eigenvalues -- 0.35798 0.36492 0.36866 0.37174 0.37340 Alpha virt. eigenvalues -- 0.38220 0.38885 0.38897 0.40233 0.41344 Alpha virt. eigenvalues -- 0.42184 0.42989 0.43034 0.44203 0.44654 Alpha virt. eigenvalues -- 0.44801 0.46074 0.46104 0.47095 0.47616 Alpha virt. eigenvalues -- 0.48050 0.48693 0.49198 0.49883 0.49891 Alpha virt. eigenvalues -- 0.50963 0.52643 0.53929 0.54639 0.55566 Alpha virt. eigenvalues -- 0.55780 0.56292 0.56870 0.57601 0.58191 Alpha virt. eigenvalues -- 0.59766 0.59862 0.60202 0.61200 0.63765 Alpha virt. eigenvalues -- 0.64417 0.64640 0.65121 0.67449 0.67574 Alpha virt. eigenvalues -- 0.67955 0.73410 0.73665 0.74550 0.75035 Alpha virt. eigenvalues -- 0.76833 0.78268 0.78685 0.79447 0.81232 Alpha virt. eigenvalues -- 0.81899 0.82920 0.83214 0.84267 0.87192 Alpha virt. eigenvalues -- 0.87710 0.88219 0.88339 0.88903 0.91486 Alpha virt. eigenvalues -- 0.92776 0.93332 0.93379 0.96488 0.97384 Alpha virt. eigenvalues -- 0.99229 0.99306 1.00748 1.01091 1.02729 Alpha virt. eigenvalues -- 1.03027 1.03983 1.04655 1.04831 1.05937 Alpha virt. eigenvalues -- 1.06618 1.08890 1.09456 1.09846 1.10504 Alpha virt. eigenvalues -- 1.11212 1.12302 1.12919 1.12993 1.14226 Alpha virt. eigenvalues -- 1.15964 1.16125 1.17707 1.18744 1.19121 Alpha virt. eigenvalues -- 1.21192 1.23617 1.23749 1.24720 1.24804 Alpha virt. eigenvalues -- 1.25457 1.26046 1.26632 1.29941 1.31674 Alpha virt. eigenvalues -- 1.32261 1.32277 1.32915 1.36155 1.37582 Alpha virt. eigenvalues -- 1.37912 1.38337 1.40563 1.42124 1.44178 Alpha virt. eigenvalues -- 1.44299 1.45694 1.45839 1.47259 1.47945 Alpha virt. eigenvalues -- 1.49403 1.49845 1.50244 1.56900 1.57531 Alpha virt. eigenvalues -- 1.58776 1.59964 1.60980 1.61370 1.65520 Alpha virt. eigenvalues -- 1.66237 1.67802 1.73398 1.75782 1.80066 Alpha virt. eigenvalues -- 1.80397 1.83670 1.84179 1.84483 1.88751 Alpha virt. eigenvalues -- 1.89347 1.89828 1.94995 1.98656 1.99050 Alpha virt. eigenvalues -- 2.00178 2.03429 2.04058 2.04279 2.05702 Alpha virt. eigenvalues -- 2.06759 2.07789 2.09476 2.09926 2.13872 Alpha virt. eigenvalues -- 2.14768 2.14965 2.16218 2.16576 2.17018 Alpha virt. eigenvalues -- 2.17847 2.20404 2.20827 2.22356 2.23584 Alpha virt. eigenvalues -- 2.24205 2.26046 2.26118 2.27476 2.29413 Alpha virt. eigenvalues -- 2.30028 2.31727 2.33496 2.34070 2.34449 Alpha virt. eigenvalues -- 2.37161 2.37913 2.38572 2.40561 2.42909 Alpha virt. eigenvalues -- 2.44028 2.47478 2.48431 2.51318 2.52757 Alpha virt. eigenvalues -- 2.52890 2.54415 2.54620 2.55218 2.56131 Alpha virt. eigenvalues -- 2.56751 2.57448 2.58676 2.60984 2.62243 Alpha virt. eigenvalues -- 2.66728 2.68353 2.68401 2.69338 2.70228 Alpha virt. eigenvalues -- 2.70559 2.71168 2.71275 2.73777 2.76915 Alpha virt. eigenvalues -- 2.77731 2.79549 2.81096 2.82287 2.83596 Alpha virt. eigenvalues -- 2.84478 2.87745 2.87787 2.87973 2.90075 Alpha virt. eigenvalues -- 2.90102 2.91938 2.92607 2.93074 2.94306 Alpha virt. eigenvalues -- 2.95725 2.96199 2.96563 2.99051 2.99444 Alpha virt. eigenvalues -- 3.01104 3.01561 3.02032 3.02799 3.04352 Alpha virt. eigenvalues -- 3.05443 3.06707 3.06950 3.07511 3.09829 Alpha virt. eigenvalues -- 3.12697 3.15595 3.16756 3.17833 3.18435 Alpha virt. eigenvalues -- 3.19494 3.20538 3.24697 3.25128 3.26731 Alpha virt. eigenvalues -- 3.27778 3.30964 3.31578 3.32630 3.33105 Alpha virt. eigenvalues -- 3.33125 3.35242 3.36235 3.38705 3.40100 Alpha virt. eigenvalues -- 3.40408 3.41796 3.44903 3.45165 3.46252 Alpha virt. eigenvalues -- 3.47141 3.49724 3.50216 3.55122 3.55164 Alpha virt. eigenvalues -- 3.55468 3.55699 3.58273 3.58984 3.62452 Alpha virt. eigenvalues -- 3.62712 3.66598 3.67306 3.67495 3.69626 Alpha virt. eigenvalues -- 3.74973 3.75164 3.76430 3.76765 3.81318 Alpha virt. eigenvalues -- 3.81739 3.82198 3.90697 3.90989 3.91056 Alpha virt. eigenvalues -- 3.95244 3.95850 3.96561 3.97037 3.98006 Alpha virt. eigenvalues -- 3.99940 4.01604 4.03034 4.03801 4.07601 Alpha virt. eigenvalues -- 4.09035 4.09047 4.14047 4.14169 4.21059 Alpha virt. eigenvalues -- 4.21389 4.24924 4.25790 4.29462 4.37164 Alpha virt. eigenvalues -- 4.42499 4.44127 4.48039 4.48622 4.53606 Alpha virt. eigenvalues -- 4.60468 4.81678 4.83111 4.90571 5.10903 Alpha virt. eigenvalues -- 5.11295 5.15634 5.18489 5.28545 5.28758 Alpha virt. eigenvalues -- 5.46267 5.46536 5.52482 5.52599 5.57484 Alpha virt. eigenvalues -- 5.58761 5.69121 5.69300 5.72532 5.73118 Alpha virt. eigenvalues -- 5.76936 5.77429 5.77856 5.77904 5.79576 Alpha virt. eigenvalues -- 5.81840 5.82350 5.83429 5.83596 5.84066 Alpha virt. eigenvalues -- 5.85789 5.87535 5.90522 5.90757 5.90791 Alpha virt. eigenvalues -- 5.92866 5.93004 5.93317 5.94362 5.95074 Alpha virt. eigenvalues -- 5.99752 5.99867 6.05274 6.05748 6.06069 Alpha virt. eigenvalues -- 6.06536 6.06704 6.13360 6.14358 6.17231 Alpha virt. eigenvalues -- 6.21288 6.23109 6.23759 6.23812 6.26407 Alpha virt. eigenvalues -- 6.27004 6.28008 6.30295 6.30617 6.32308 Alpha virt. eigenvalues -- 6.33590 6.35478 6.35612 6.36746 6.38194 Alpha virt. eigenvalues -- 6.38693 6.39207 6.43314 6.45976 6.46664 Alpha virt. eigenvalues -- 6.47616 6.47966 6.50207 6.51087 6.52329 Alpha virt. eigenvalues -- 6.55402 6.55849 6.59817 6.64602 6.65312 Alpha virt. eigenvalues -- 6.68607 6.68781 6.69606 6.70376 6.75031 Alpha virt. eigenvalues -- 6.75439 6.76645 6.80018 6.80528 6.82731 Alpha virt. eigenvalues -- 6.83091 6.85126 6.87529 6.88082 6.94226 Alpha virt. eigenvalues -- 6.99946 7.01223 7.01801 7.05744 7.06111 Alpha virt. eigenvalues -- 7.08623 7.16538 7.17501 7.22101 7.24504 Alpha virt. eigenvalues -- 7.25735 7.36564 7.37103 7.37408 7.38091 Alpha virt. eigenvalues -- 7.39777 7.40171 7.40277 7.42401 7.43575 Alpha virt. eigenvalues -- 7.43964 7.48362 7.48547 7.48653 7.49872 Alpha virt. eigenvalues -- 7.50131 7.50430 7.50544 7.57227 7.57389 Alpha virt. eigenvalues -- 7.63410 7.66416 7.66646 7.68746 7.72621 Alpha virt. eigenvalues -- 7.73431 7.73957 7.75610 7.78254 7.80062 Alpha virt. eigenvalues -- 7.80339 7.81586 7.82464 7.85001 7.86021 Alpha virt. eigenvalues -- 7.86197 7.95365 7.96355 7.97045 7.98717 Alpha virt. eigenvalues -- 7.98815 7.99437 8.02051 8.03406 8.04193 Alpha virt. eigenvalues -- 8.05418 8.05775 8.07822 8.09390 8.13481 Alpha virt. eigenvalues -- 8.13553 8.14232 8.14658 8.17047 8.18682 Alpha virt. eigenvalues -- 8.19299 8.19335 8.22261 8.22415 8.23657 Alpha virt. eigenvalues -- 8.23785 8.26925 8.33796 8.36418 8.36611 Alpha virt. eigenvalues -- 8.38939 8.39641 8.40312 8.41334 8.41825 Alpha virt. eigenvalues -- 8.44969 8.45750 8.48039 8.48406 8.49449 Alpha virt. eigenvalues -- 8.49653 8.51443 8.51809 8.52169 8.52799 Alpha virt. eigenvalues -- 8.54324 8.57985 8.58885 8.58938 8.60425 Alpha virt. eigenvalues -- 8.60742 8.63798 8.66981 8.67664 8.71049 Alpha virt. eigenvalues -- 8.73462 8.79468 8.85579 8.85841 8.87873 Alpha virt. eigenvalues -- 8.89580 8.89820 8.90649 8.91556 8.91862 Alpha virt. eigenvalues -- 8.93681 8.96757 8.98164 8.98395 9.00649 Alpha virt. eigenvalues -- 9.01936 9.03651 9.05570 9.06082 9.07403 Alpha virt. eigenvalues -- 9.08932 9.13358 9.13553 9.13654 9.16685 Alpha virt. eigenvalues -- 9.17077 9.23303 9.31585 9.42937 9.43542 Alpha virt. eigenvalues -- 9.48853 9.67727 9.72899 9.73491 9.76993 Alpha virt. eigenvalues -- 9.79367 9.79483 9.81265 9.83840 9.84668 Alpha virt. eigenvalues -- 9.85348 9.88380 9.88652 9.88704 9.90420 Alpha virt. eigenvalues -- 9.91132 9.93495 9.94852 9.95271 10.12116 Alpha virt. eigenvalues -- 10.12595 10.13097 10.22522 10.22607 10.25982 Alpha virt. eigenvalues -- 10.27867 10.27938 10.32764 10.40844 10.42972 Alpha virt. eigenvalues -- 10.44887 10.45999 10.58309 10.58694 10.62317 Alpha virt. eigenvalues -- 10.62424 10.68566 10.71198 10.78011 11.01351 Alpha virt. eigenvalues -- 11.35695 11.35955 12.09023 12.29646 12.33074 Alpha virt. eigenvalues -- 12.33872 12.35098 12.35575 12.44276 13.29097 Alpha virt. eigenvalues -- 13.36605 13.36878 24.76583 28.76146 29.05414 Alpha virt. eigenvalues -- 29.09755 29.10034 29.14187 29.18874 38.10146 Alpha virt. eigenvalues -- 84.18533 148.14879 148.15297 148.15693 197.46195 Alpha virt. eigenvalues -- 451.22641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929272 0.221931 -0.054215 -0.052066 -0.054338 0.237130 2 C 0.221931 4.663988 0.427906 0.434045 0.427882 -0.069413 3 H -0.054215 0.427906 0.636066 -0.022084 -0.012724 -0.003801 4 H -0.052066 0.434045 -0.022084 0.632878 -0.022086 0.002912 5 H -0.054338 0.427882 -0.012724 -0.022086 0.636547 -0.008537 6 C 0.237130 -0.069413 -0.003801 0.002912 -0.008537 4.637948 7 H -0.053225 0.003706 0.001049 0.006715 -0.000481 0.436982 8 H -0.051865 -0.005399 0.002855 0.001144 -0.000050 0.422336 9 H -0.055655 -0.009978 -0.000622 -0.000370 -0.000930 0.423230 10 C 0.237364 -0.068731 -0.008490 0.003144 -0.003654 -0.072653 11 H -0.051870 -0.005165 -0.000025 0.001173 0.002795 -0.008310 12 H -0.053186 0.003897 -0.000464 0.006729 0.001033 0.004140 13 H -0.055658 -0.009935 -0.000924 -0.000345 -0.000600 -0.004617 14 H 0.086212 -0.009806 0.003098 -0.002612 0.003037 -0.009011 15 S -0.050823 0.012163 0.001475 -0.000361 0.001514 0.004027 16 H 0.004382 -0.001070 0.000012 -0.000100 0.000012 0.000177 7 8 9 10 11 12 1 N -0.053225 -0.051865 -0.055655 0.237364 -0.051870 -0.053186 2 C 0.003706 -0.005399 -0.009978 -0.068731 -0.005165 0.003897 3 H 0.001049 0.002855 -0.000622 -0.008490 -0.000025 -0.000464 4 H 0.006715 0.001144 -0.000370 0.003144 0.001173 0.006729 5 H -0.000481 -0.000050 -0.000930 -0.003654 0.002795 0.001033 6 C 0.436982 0.422336 0.423230 -0.072653 -0.008310 0.004140 7 H 0.610099 -0.024108 -0.020982 0.004190 -0.000240 0.007901 8 H -0.024108 0.633102 -0.008303 -0.008306 -0.000927 -0.000246 9 H -0.020982 -0.008303 0.648057 -0.004619 -0.000024 0.001882 10 C 0.004190 -0.008306 -0.004619 4.637447 0.422194 0.437019 11 H -0.000240 -0.000927 -0.000024 0.422194 0.633007 -0.024104 12 H 0.007901 -0.000246 0.001882 0.437019 -0.024104 0.609915 13 H 0.001911 -0.000024 0.001354 0.423135 -0.008180 -0.021024 14 H -0.001642 0.002939 0.001259 -0.009287 0.002850 -0.001641 15 S -0.000130 0.001804 -0.000541 0.004051 0.001788 -0.000138 16 H 0.000069 0.000023 -0.000225 0.000183 0.000021 0.000068 13 14 15 16 1 N -0.055658 0.086212 -0.050823 0.004382 2 C -0.009935 -0.009806 0.012163 -0.001070 3 H -0.000924 0.003098 0.001475 0.000012 4 H -0.000345 -0.002612 -0.000361 -0.000100 5 H -0.000600 0.003037 0.001514 0.000012 6 C -0.004617 -0.009011 0.004027 0.000177 7 H 0.001911 -0.001642 -0.000130 0.000069 8 H -0.000024 0.002939 0.001804 0.000023 9 H 0.001354 0.001259 -0.000541 -0.000225 10 C 0.423135 -0.009287 0.004051 0.000183 11 H -0.008180 0.002850 0.001788 0.000021 12 H -0.021024 -0.001641 -0.000138 0.000068 13 H 0.647783 0.001215 -0.000555 -0.000227 14 H 0.001215 0.496174 0.294048 -0.003659 15 S -0.000555 0.294048 15.658408 0.343837 16 H -0.000227 -0.003659 0.343837 0.600181 Mulliken charges: 1 1 N -0.183391 2 C -0.016021 3 H 0.030890 4 H 0.011285 5 H 0.030583 6 C 0.007462 7 H 0.028185 8 H 0.035026 9 H 0.026465 10 C 0.007013 11 H 0.035018 12 H 0.028219 13 H 0.026693 14 H 0.146826 15 S -0.270566 16 H 0.056314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183391 2 C 0.056737 6 C 0.097137 10 C 0.096943 15 S -0.067426 APT charges: 1 1 N -0.730219 2 C 0.320284 3 H -0.008861 4 H -0.080936 5 H -0.008998 6 C 0.325460 7 H -0.083746 8 H -0.007910 9 H -0.013165 10 C 0.325662 11 H -0.007901 12 H -0.083724 13 H -0.013035 14 H 0.361699 15 S -0.326766 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730219 2 C 0.221490 6 C 0.220639 10 C 0.221003 15 S 0.067088 Electronic spatial extent (au): = 929.4597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6736 Y= -0.8315 Z= -0.0004 Tot= 2.7999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8849 YY= -39.8777 ZZ= -43.0009 XY= -2.7119 XZ= 0.0026 YZ= 0.0048 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6304 YY= 3.3768 ZZ= 0.2536 XY= -2.7119 XZ= 0.0026 YZ= 0.0048 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1570 YYY= -1.7385 ZZZ= -0.0118 XYY= 1.6766 XXY= -8.2628 XXZ= 0.0042 XZZ= -6.1632 YZZ= 0.0040 YYZ= -0.0046 XYZ= -0.0056 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8315 YYYY= -220.3640 ZZZZ= -219.9078 XXXY= -48.2666 XXXZ= 0.0896 YYYX= -27.0191 YYYZ= -0.1228 ZZZX= 0.0296 ZZZY= -0.0986 XXYY= -179.4374 XXZZ= -198.1622 YYZZ= -74.1356 XXYZ= -0.0285 YYXZ= 0.0109 ZZXY= -8.6322 N-N= 2.356416284368D+02 E-N=-1.825771157158D+03 KE= 5.723939571889D+02 Exact polarizability: 90.691 0.787 74.234 -0.008 0.011 75.397 Approx polarizability: 117.865 -0.313 106.405 -0.003 0.011 103.033 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000221 0.000000553 0.000149524 2 6 0.000001273 0.000001748 -0.000208135 3 1 0.000005201 0.000028131 -0.000038471 4 1 -0.000000011 0.000000140 -0.000016788 5 1 -0.000006497 -0.000029794 -0.000034876 6 6 0.000006423 -0.000156869 0.000062993 7 1 0.000001024 -0.000014541 0.000008226 8 1 0.000005237 -0.000028222 0.000011154 9 1 -0.000000645 -0.000012878 -0.000013538 10 6 -0.000005414 0.000155891 0.000062594 11 1 -0.000005592 0.000027302 0.000012063 12 1 -0.000000920 0.000014375 0.000008064 13 1 0.000000168 0.000014090 -0.000013558 14 1 0.000000278 0.000000125 0.000018212 15 16 -0.000000437 0.000000050 -0.000007710 16 1 0.000000133 -0.000000100 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208135 RMS 0.000052206 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 10 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6527166881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6416284371 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 -0.000079 Rot= 1.000000 -0.000001 0.000005 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016611618 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68445207D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.75D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.62D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.90D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20067 -10.20061 -10.20058 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93967 Alpha occ. eigenvalues -- -0.72156 -0.72127 -0.71536 -0.60715 -0.48920 Alpha occ. eigenvalues -- -0.48376 -0.48345 -0.41745 -0.40991 -0.40926 Alpha occ. eigenvalues -- -0.38492 -0.37939 -0.37914 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05433 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08302 0.08847 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10615 0.10811 0.11462 0.12243 0.12463 Alpha virt. eigenvalues -- 0.13903 0.14109 0.16267 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17496 0.18314 0.19543 0.19615 0.19753 Alpha virt. eigenvalues -- 0.19827 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23230 0.24274 0.24860 0.25258 0.25610 Alpha virt. eigenvalues -- 0.26194 0.26525 0.26609 0.26633 0.27257 Alpha virt. eigenvalues -- 0.28086 0.28644 0.28726 0.28758 0.29515 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31212 0.32433 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34357 0.34398 0.35680 Alpha virt. eigenvalues -- 0.35798 0.36492 0.36866 0.37174 0.37340 Alpha virt. eigenvalues -- 0.38220 0.38885 0.38897 0.40233 0.41344 Alpha virt. eigenvalues -- 0.42184 0.42989 0.43034 0.44203 0.44654 Alpha virt. eigenvalues -- 0.44801 0.46074 0.46104 0.47095 0.47616 Alpha virt. eigenvalues -- 0.48050 0.48693 0.49198 0.49883 0.49891 Alpha virt. eigenvalues -- 0.50963 0.52643 0.53929 0.54639 0.55566 Alpha virt. eigenvalues -- 0.55780 0.56292 0.56870 0.57601 0.58191 Alpha virt. eigenvalues -- 0.59766 0.59862 0.60202 0.61200 0.63765 Alpha virt. eigenvalues -- 0.64417 0.64640 0.65121 0.67449 0.67574 Alpha virt. eigenvalues -- 0.67955 0.73410 0.73665 0.74550 0.75035 Alpha virt. eigenvalues -- 0.76833 0.78268 0.78685 0.79447 0.81232 Alpha virt. eigenvalues -- 0.81899 0.82920 0.83214 0.84267 0.87192 Alpha virt. eigenvalues -- 0.87710 0.88219 0.88339 0.88903 0.91486 Alpha virt. eigenvalues -- 0.92776 0.93332 0.93379 0.96488 0.97384 Alpha virt. eigenvalues -- 0.99229 0.99306 1.00748 1.01091 1.02729 Alpha virt. eigenvalues -- 1.03027 1.03983 1.04655 1.04831 1.05937 Alpha virt. eigenvalues -- 1.06618 1.08890 1.09456 1.09846 1.10504 Alpha virt. eigenvalues -- 1.11212 1.12302 1.12919 1.12993 1.14226 Alpha virt. eigenvalues -- 1.15964 1.16125 1.17707 1.18744 1.19121 Alpha virt. eigenvalues -- 1.21192 1.23617 1.23749 1.24720 1.24804 Alpha virt. eigenvalues -- 1.25457 1.26046 1.26632 1.29941 1.31674 Alpha virt. eigenvalues -- 1.32261 1.32277 1.32915 1.36155 1.37582 Alpha virt. eigenvalues -- 1.37912 1.38337 1.40563 1.42124 1.44178 Alpha virt. eigenvalues -- 1.44299 1.45694 1.45839 1.47259 1.47945 Alpha virt. eigenvalues -- 1.49403 1.49845 1.50244 1.56900 1.57531 Alpha virt. eigenvalues -- 1.58776 1.59964 1.60980 1.61370 1.65520 Alpha virt. eigenvalues -- 1.66237 1.67802 1.73398 1.75782 1.80066 Alpha virt. eigenvalues -- 1.80397 1.83670 1.84179 1.84483 1.88751 Alpha virt. eigenvalues -- 1.89347 1.89828 1.94995 1.98656 1.99050 Alpha virt. eigenvalues -- 2.00178 2.03429 2.04058 2.04279 2.05702 Alpha virt. eigenvalues -- 2.06759 2.07789 2.09476 2.09926 2.13872 Alpha virt. eigenvalues -- 2.14768 2.14965 2.16218 2.16576 2.17018 Alpha virt. eigenvalues -- 2.17847 2.20404 2.20827 2.22356 2.23584 Alpha virt. eigenvalues -- 2.24205 2.26046 2.26118 2.27476 2.29413 Alpha virt. eigenvalues -- 2.30028 2.31727 2.33496 2.34070 2.34449 Alpha virt. eigenvalues -- 2.37161 2.37913 2.38572 2.40561 2.42909 Alpha virt. eigenvalues -- 2.44028 2.47478 2.48431 2.51318 2.52757 Alpha virt. eigenvalues -- 2.52890 2.54415 2.54620 2.55218 2.56131 Alpha virt. eigenvalues -- 2.56751 2.57448 2.58676 2.60984 2.62243 Alpha virt. eigenvalues -- 2.66728 2.68353 2.68401 2.69338 2.70228 Alpha virt. eigenvalues -- 2.70559 2.71168 2.71275 2.73777 2.76915 Alpha virt. eigenvalues -- 2.77731 2.79549 2.81096 2.82287 2.83596 Alpha virt. eigenvalues -- 2.84478 2.87745 2.87787 2.87973 2.90075 Alpha virt. eigenvalues -- 2.90102 2.91938 2.92607 2.93074 2.94306 Alpha virt. eigenvalues -- 2.95725 2.96199 2.96563 2.99051 2.99444 Alpha virt. eigenvalues -- 3.01104 3.01561 3.02032 3.02799 3.04352 Alpha virt. eigenvalues -- 3.05443 3.06707 3.06950 3.07511 3.09829 Alpha virt. eigenvalues -- 3.12697 3.15595 3.16756 3.17833 3.18435 Alpha virt. eigenvalues -- 3.19494 3.20538 3.24697 3.25128 3.26731 Alpha virt. eigenvalues -- 3.27778 3.30964 3.31578 3.32630 3.33105 Alpha virt. eigenvalues -- 3.33125 3.35242 3.36235 3.38705 3.40100 Alpha virt. eigenvalues -- 3.40408 3.41796 3.44903 3.45165 3.46252 Alpha virt. eigenvalues -- 3.47141 3.49724 3.50216 3.55122 3.55164 Alpha virt. eigenvalues -- 3.55468 3.55699 3.58273 3.58984 3.62452 Alpha virt. eigenvalues -- 3.62712 3.66598 3.67306 3.67495 3.69626 Alpha virt. eigenvalues -- 3.74973 3.75164 3.76430 3.76765 3.81318 Alpha virt. eigenvalues -- 3.81739 3.82198 3.90697 3.90989 3.91056 Alpha virt. eigenvalues -- 3.95244 3.95850 3.96561 3.97037 3.98006 Alpha virt. eigenvalues -- 3.99940 4.01604 4.03034 4.03801 4.07601 Alpha virt. eigenvalues -- 4.09035 4.09047 4.14047 4.14169 4.21059 Alpha virt. eigenvalues -- 4.21389 4.24924 4.25790 4.29462 4.37164 Alpha virt. eigenvalues -- 4.42499 4.44127 4.48039 4.48622 4.53606 Alpha virt. eigenvalues -- 4.60468 4.81678 4.83111 4.90571 5.10903 Alpha virt. eigenvalues -- 5.11295 5.15634 5.18489 5.28545 5.28758 Alpha virt. eigenvalues -- 5.46267 5.46536 5.52482 5.52599 5.57484 Alpha virt. eigenvalues -- 5.58761 5.69121 5.69300 5.72532 5.73118 Alpha virt. eigenvalues -- 5.76936 5.77429 5.77856 5.77904 5.79576 Alpha virt. eigenvalues -- 5.81840 5.82350 5.83429 5.83596 5.84066 Alpha virt. eigenvalues -- 5.85789 5.87535 5.90522 5.90757 5.90791 Alpha virt. eigenvalues -- 5.92866 5.93004 5.93317 5.94362 5.95074 Alpha virt. eigenvalues -- 5.99752 5.99867 6.05274 6.05748 6.06069 Alpha virt. eigenvalues -- 6.06536 6.06704 6.13360 6.14358 6.17231 Alpha virt. eigenvalues -- 6.21288 6.23109 6.23759 6.23812 6.26407 Alpha virt. eigenvalues -- 6.27004 6.28008 6.30295 6.30617 6.32308 Alpha virt. eigenvalues -- 6.33590 6.35478 6.35612 6.36746 6.38194 Alpha virt. eigenvalues -- 6.38693 6.39207 6.43314 6.45976 6.46664 Alpha virt. eigenvalues -- 6.47616 6.47966 6.50207 6.51087 6.52329 Alpha virt. eigenvalues -- 6.55402 6.55849 6.59817 6.64602 6.65312 Alpha virt. eigenvalues -- 6.68607 6.68781 6.69606 6.70376 6.75031 Alpha virt. eigenvalues -- 6.75439 6.76645 6.80018 6.80528 6.82731 Alpha virt. eigenvalues -- 6.83091 6.85126 6.87529 6.88082 6.94226 Alpha virt. eigenvalues -- 6.99946 7.01223 7.01801 7.05744 7.06111 Alpha virt. eigenvalues -- 7.08623 7.16538 7.17501 7.22101 7.24504 Alpha virt. eigenvalues -- 7.25735 7.36564 7.37103 7.37408 7.38091 Alpha virt. eigenvalues -- 7.39777 7.40171 7.40277 7.42401 7.43575 Alpha virt. eigenvalues -- 7.43964 7.48362 7.48547 7.48653 7.49872 Alpha virt. eigenvalues -- 7.50131 7.50430 7.50544 7.57227 7.57389 Alpha virt. eigenvalues -- 7.63410 7.66416 7.66646 7.68746 7.72621 Alpha virt. eigenvalues -- 7.73431 7.73957 7.75610 7.78254 7.80062 Alpha virt. eigenvalues -- 7.80339 7.81586 7.82464 7.85001 7.86021 Alpha virt. eigenvalues -- 7.86197 7.95365 7.96355 7.97045 7.98717 Alpha virt. eigenvalues -- 7.98815 7.99437 8.02051 8.03406 8.04193 Alpha virt. eigenvalues -- 8.05418 8.05775 8.07822 8.09390 8.13481 Alpha virt. eigenvalues -- 8.13553 8.14232 8.14658 8.17047 8.18682 Alpha virt. eigenvalues -- 8.19299 8.19335 8.22261 8.22415 8.23657 Alpha virt. eigenvalues -- 8.23785 8.26925 8.33796 8.36418 8.36611 Alpha virt. eigenvalues -- 8.38939 8.39641 8.40312 8.41334 8.41825 Alpha virt. eigenvalues -- 8.44969 8.45750 8.48039 8.48406 8.49449 Alpha virt. eigenvalues -- 8.49653 8.51443 8.51809 8.52169 8.52799 Alpha virt. eigenvalues -- 8.54324 8.57985 8.58885 8.58938 8.60425 Alpha virt. eigenvalues -- 8.60742 8.63798 8.66981 8.67664 8.71049 Alpha virt. eigenvalues -- 8.73462 8.79468 8.85579 8.85841 8.87873 Alpha virt. eigenvalues -- 8.89580 8.89820 8.90649 8.91556 8.91862 Alpha virt. eigenvalues -- 8.93681 8.96757 8.98164 8.98395 9.00649 Alpha virt. eigenvalues -- 9.01936 9.03651 9.05570 9.06082 9.07403 Alpha virt. eigenvalues -- 9.08932 9.13358 9.13553 9.13654 9.16685 Alpha virt. eigenvalues -- 9.17077 9.23303 9.31585 9.42937 9.43542 Alpha virt. eigenvalues -- 9.48853 9.67727 9.72899 9.73491 9.76993 Alpha virt. eigenvalues -- 9.79367 9.79483 9.81265 9.83840 9.84668 Alpha virt. eigenvalues -- 9.85348 9.88380 9.88652 9.88704 9.90420 Alpha virt. eigenvalues -- 9.91132 9.93495 9.94852 9.95271 10.12116 Alpha virt. eigenvalues -- 10.12595 10.13097 10.22522 10.22607 10.25982 Alpha virt. eigenvalues -- 10.27867 10.27938 10.32764 10.40844 10.42972 Alpha virt. eigenvalues -- 10.44887 10.45999 10.58309 10.58694 10.62317 Alpha virt. eigenvalues -- 10.62424 10.68566 10.71198 10.78011 11.01351 Alpha virt. eigenvalues -- 11.35695 11.35955 12.09023 12.29646 12.33074 Alpha virt. eigenvalues -- 12.33872 12.35098 12.35575 12.44276 13.29097 Alpha virt. eigenvalues -- 13.36605 13.36878 24.76583 28.76146 29.05414 Alpha virt. eigenvalues -- 29.09755 29.10034 29.14187 29.18874 38.10146 Alpha virt. eigenvalues -- 84.18533 148.14879 148.15297 148.15693 197.46195 Alpha virt. eigenvalues -- 451.22641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929272 0.221931 -0.054338 -0.052066 -0.054215 0.237364 2 C 0.221931 4.663988 0.427882 0.434045 0.427906 -0.068731 3 H -0.054338 0.427882 0.636547 -0.022086 -0.012724 -0.003654 4 H -0.052066 0.434045 -0.022086 0.632878 -0.022084 0.003144 5 H -0.054215 0.427906 -0.012724 -0.022084 0.636066 -0.008490 6 C 0.237364 -0.068731 -0.003654 0.003144 -0.008490 4.637447 7 H -0.053186 0.003897 0.001033 0.006729 -0.000464 0.437019 8 H -0.051870 -0.005165 0.002795 0.001173 -0.000025 0.422194 9 H -0.055658 -0.009935 -0.000600 -0.000345 -0.000924 0.423135 10 C 0.237130 -0.069413 -0.008537 0.002912 -0.003801 -0.072653 11 H -0.051865 -0.005399 -0.000050 0.001144 0.002855 -0.008306 12 H -0.053225 0.003706 -0.000481 0.006715 0.001049 0.004190 13 H -0.055655 -0.009978 -0.000930 -0.000370 -0.000622 -0.004619 14 H 0.086212 -0.009806 0.003037 -0.002612 0.003098 -0.009287 15 S -0.050823 0.012163 0.001514 -0.000361 0.001475 0.004051 16 H 0.004382 -0.001070 0.000012 -0.000100 0.000012 0.000183 7 8 9 10 11 12 1 N -0.053186 -0.051870 -0.055658 0.237130 -0.051865 -0.053225 2 C 0.003897 -0.005165 -0.009935 -0.069413 -0.005399 0.003706 3 H 0.001033 0.002795 -0.000600 -0.008537 -0.000050 -0.000481 4 H 0.006729 0.001173 -0.000345 0.002912 0.001144 0.006715 5 H -0.000464 -0.000025 -0.000924 -0.003801 0.002855 0.001049 6 C 0.437019 0.422194 0.423135 -0.072653 -0.008306 0.004190 7 H 0.609915 -0.024104 -0.021024 0.004140 -0.000246 0.007901 8 H -0.024104 0.633007 -0.008180 -0.008310 -0.000927 -0.000240 9 H -0.021024 -0.008180 0.647783 -0.004617 -0.000024 0.001911 10 C 0.004140 -0.008310 -0.004617 4.637948 0.422336 0.436982 11 H -0.000246 -0.000927 -0.000024 0.422336 0.633102 -0.024108 12 H 0.007901 -0.000240 0.001911 0.436982 -0.024108 0.610099 13 H 0.001882 -0.000024 0.001354 0.423230 -0.008303 -0.020982 14 H -0.001641 0.002850 0.001215 -0.009011 0.002939 -0.001642 15 S -0.000138 0.001788 -0.000555 0.004027 0.001804 -0.000130 16 H 0.000068 0.000021 -0.000227 0.000177 0.000023 0.000069 13 14 15 16 1 N -0.055655 0.086212 -0.050823 0.004382 2 C -0.009978 -0.009806 0.012163 -0.001070 3 H -0.000930 0.003037 0.001514 0.000012 4 H -0.000370 -0.002612 -0.000361 -0.000100 5 H -0.000622 0.003098 0.001475 0.000012 6 C -0.004619 -0.009287 0.004051 0.000183 7 H 0.001882 -0.001641 -0.000138 0.000068 8 H -0.000024 0.002850 0.001788 0.000021 9 H 0.001354 0.001215 -0.000555 -0.000227 10 C 0.423230 -0.009011 0.004027 0.000177 11 H -0.008303 0.002939 0.001804 0.000023 12 H -0.020982 -0.001642 -0.000130 0.000069 13 H 0.648057 0.001259 -0.000541 -0.000225 14 H 0.001259 0.496174 0.294048 -0.003659 15 S -0.000541 0.294048 15.658408 0.343837 16 H -0.000225 -0.003659 0.343837 0.600181 Mulliken charges: 1 1 N -0.183391 2 C -0.016021 3 H 0.030583 4 H 0.011285 5 H 0.030890 6 C 0.007013 7 H 0.028219 8 H 0.035018 9 H 0.026693 10 C 0.007462 11 H 0.035026 12 H 0.028185 13 H 0.026465 14 H 0.146826 15 S -0.270566 16 H 0.056314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183391 2 C 0.056737 6 C 0.096943 10 C 0.097137 15 S -0.067426 APT charges: 1 1 N -0.730219 2 C 0.320284 3 H -0.008998 4 H -0.080936 5 H -0.008861 6 C 0.325662 7 H -0.083724 8 H -0.007901 9 H -0.013035 10 C 0.325460 11 H -0.007910 12 H -0.083746 13 H -0.013165 14 H 0.361699 15 S -0.326766 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730219 2 C 0.221490 6 C 0.221003 10 C 0.220639 15 S 0.067088 Electronic spatial extent (au): = 929.4597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6736 Y= -0.8315 Z= 0.0004 Tot= 2.7999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8849 YY= -39.8777 ZZ= -43.0009 XY= -2.7119 XZ= -0.0026 YZ= -0.0048 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6304 YY= 3.3768 ZZ= 0.2536 XY= -2.7119 XZ= -0.0026 YZ= -0.0048 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1570 YYY= -1.7385 ZZZ= 0.0118 XYY= 1.6766 XXY= -8.2628 XXZ= -0.0042 XZZ= -6.1632 YZZ= 0.0040 YYZ= 0.0046 XYZ= 0.0056 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8315 YYYY= -220.3640 ZZZZ= -219.9078 XXXY= -48.2666 XXXZ= -0.0896 YYYX= -27.0191 YYYZ= 0.1228 ZZZX= -0.0296 ZZZY= 0.0986 XXYY= -179.4374 XXZZ= -198.1622 YYZZ= -74.1356 XXYZ= 0.0285 YYXZ= -0.0109 ZZXY= -8.6322 N-N= 2.356416284371D+02 E-N=-1.825771157158D+03 KE= 5.723939571889D+02 Exact polarizability: 90.691 0.787 74.234 0.008 -0.011 75.397 Approx polarizability: 117.865 -0.313 106.405 0.003 -0.011 103.033 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000221 0.000000553 -0.000149524 2 6 0.000001273 0.000001748 0.000208135 3 1 -0.000006497 -0.000029794 0.000034876 4 1 -0.000000011 0.000000140 0.000016788 5 1 0.000005201 0.000028131 0.000038471 6 6 -0.000005414 0.000155891 -0.000062594 7 1 -0.000000920 0.000014375 -0.000008064 8 1 -0.000005592 0.000027302 -0.000012063 9 1 0.000000168 0.000014090 0.000013558 10 6 0.000006423 -0.000156869 -0.000062993 11 1 0.000005237 -0.000028222 -0.000011154 12 1 0.000001024 -0.000014541 -0.000008226 13 1 -0.000000645 -0.000012878 0.000013538 14 1 0.000000278 0.000000125 -0.000018212 15 16 -0.000000437 0.000000050 0.000007710 16 1 0.000000133 -0.000000100 -0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208135 RMS 0.000052206 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 10 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6527559839 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6416675195 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.40D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.91D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= -0.000012 0.000107 0.000000 Rot= 1.000000 0.000000 0.000000 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016611600 A.U. after 5 cycles NFock= 5 Conv=0.82D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68628626D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.00D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.61D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.38D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.61D-09 9.77D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.61D-12 3.41D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.91D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20065 -10.20065 -10.20056 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93967 Alpha occ. eigenvalues -- -0.72150 -0.72132 -0.71537 -0.60715 -0.48920 Alpha occ. eigenvalues -- -0.48382 -0.48339 -0.41743 -0.40999 -0.40918 Alpha occ. eigenvalues -- -0.38491 -0.37934 -0.37920 -0.34592 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01503 0.01696 0.03136 Alpha virt. eigenvalues -- 0.04156 0.04406 0.04801 0.05434 0.05920 Alpha virt. eigenvalues -- 0.06213 0.08302 0.08846 0.08931 0.10096 Alpha virt. eigenvalues -- 0.10612 0.10816 0.11457 0.12242 0.12464 Alpha virt. eigenvalues -- 0.13907 0.14109 0.16272 0.16639 0.16929 Alpha virt. eigenvalues -- 0.17495 0.18312 0.19542 0.19610 0.19759 Alpha virt. eigenvalues -- 0.19824 0.20392 0.20967 0.21994 0.22766 Alpha virt. eigenvalues -- 0.23233 0.24278 0.24857 0.25255 0.25611 Alpha virt. eigenvalues -- 0.26195 0.26526 0.26611 0.26630 0.27258 Alpha virt. eigenvalues -- 0.28079 0.28647 0.28725 0.28758 0.29514 Alpha virt. eigenvalues -- 0.29683 0.30081 0.31213 0.32433 0.32916 Alpha virt. eigenvalues -- 0.33400 0.33629 0.34355 0.34408 0.35679 Alpha virt. eigenvalues -- 0.35794 0.36493 0.36859 0.37176 0.37348 Alpha virt. eigenvalues -- 0.38219 0.38884 0.38891 0.40235 0.41355 Alpha virt. eigenvalues -- 0.42183 0.42989 0.43044 0.44205 0.44638 Alpha virt. eigenvalues -- 0.44808 0.46066 0.46108 0.47099 0.47613 Alpha virt. eigenvalues -- 0.48056 0.48695 0.49198 0.49880 0.49890 Alpha virt. eigenvalues -- 0.50960 0.52648 0.53902 0.54664 0.55564 Alpha virt. eigenvalues -- 0.55777 0.56289 0.56863 0.57606 0.58201 Alpha virt. eigenvalues -- 0.59778 0.59847 0.60203 0.61190 0.63768 Alpha virt. eigenvalues -- 0.64420 0.64637 0.65118 0.67457 0.67577 Alpha virt. eigenvalues -- 0.67963 0.73411 0.73649 0.74531 0.75055 Alpha virt. eigenvalues -- 0.76848 0.78272 0.78686 0.79456 0.81223 Alpha virt. eigenvalues -- 0.81899 0.82907 0.83225 0.84277 0.87184 Alpha virt. eigenvalues -- 0.87689 0.88224 0.88361 0.88903 0.91478 Alpha virt. eigenvalues -- 0.92761 0.93332 0.93389 0.96482 0.97378 Alpha virt. eigenvalues -- 0.99235 0.99314 1.00744 1.01101 1.02717 Alpha virt. eigenvalues -- 1.03035 1.03999 1.04669 1.04808 1.05927 Alpha virt. eigenvalues -- 1.06632 1.08887 1.09458 1.09828 1.10492 Alpha virt. eigenvalues -- 1.11190 1.12308 1.12916 1.13012 1.14240 Alpha virt. eigenvalues -- 1.15965 1.16124 1.17709 1.18746 1.19117 Alpha virt. eigenvalues -- 1.21194 1.23624 1.23743 1.24698 1.24817 Alpha virt. eigenvalues -- 1.25469 1.26048 1.26641 1.29919 1.31685 Alpha virt. eigenvalues -- 1.32263 1.32275 1.32918 1.36160 1.37569 Alpha virt. eigenvalues -- 1.37926 1.38343 1.40544 1.42097 1.44171 Alpha virt. eigenvalues -- 1.44298 1.45706 1.45849 1.47253 1.47938 Alpha virt. eigenvalues -- 1.49432 1.49840 1.50243 1.56828 1.57545 Alpha virt. eigenvalues -- 1.58832 1.59976 1.60961 1.61374 1.65551 Alpha virt. eigenvalues -- 1.66235 1.67805 1.73399 1.75774 1.80067 Alpha virt. eigenvalues -- 1.80380 1.83669 1.84195 1.84469 1.88757 Alpha virt. eigenvalues -- 1.89343 1.89837 1.94991 1.98649 1.99061 Alpha virt. eigenvalues -- 2.00182 2.03442 2.04062 2.04262 2.05686 Alpha virt. eigenvalues -- 2.06735 2.07813 2.09489 2.09920 2.13873 Alpha virt. eigenvalues -- 2.14785 2.14935 2.16205 2.16563 2.17053 Alpha virt. eigenvalues -- 2.17842 2.20397 2.20817 2.22359 2.23595 Alpha virt. eigenvalues -- 2.24262 2.25981 2.26147 2.27460 2.29432 Alpha virt. eigenvalues -- 2.29999 2.31762 2.33496 2.34080 2.34443 Alpha virt. eigenvalues -- 2.37159 2.37868 2.38583 2.40578 2.42891 Alpha virt. eigenvalues -- 2.44030 2.47477 2.48461 2.51256 2.52834 Alpha virt. eigenvalues -- 2.52850 2.54413 2.54625 2.55226 2.56145 Alpha virt. eigenvalues -- 2.56773 2.57411 2.58676 2.60965 2.62262 Alpha virt. eigenvalues -- 2.66716 2.68356 2.68372 2.69320 2.70234 Alpha virt. eigenvalues -- 2.70553 2.71162 2.71292 2.73829 2.76900 Alpha virt. eigenvalues -- 2.77716 2.79537 2.81103 2.82297 2.83567 Alpha virt. eigenvalues -- 2.84477 2.87736 2.87810 2.87975 2.90073 Alpha virt. eigenvalues -- 2.90102 2.91958 2.92594 2.93064 2.94335 Alpha virt. eigenvalues -- 2.95748 2.96203 2.96493 2.99052 2.99463 Alpha virt. eigenvalues -- 3.01118 3.01552 3.02025 3.02806 3.04350 Alpha virt. eigenvalues -- 3.05438 3.06723 3.06974 3.07513 3.09829 Alpha virt. eigenvalues -- 3.12698 3.15598 3.16735 3.17840 3.18435 Alpha virt. eigenvalues -- 3.19527 3.20540 3.24669 3.25133 3.26674 Alpha virt. eigenvalues -- 3.27805 3.30978 3.31622 3.32596 3.33100 Alpha virt. eigenvalues -- 3.33148 3.35242 3.36238 3.38675 3.40097 Alpha virt. eigenvalues -- 3.40441 3.41776 3.44841 3.45167 3.46309 Alpha virt. eigenvalues -- 3.47105 3.49727 3.50236 3.55143 3.55168 Alpha virt. eigenvalues -- 3.55477 3.55708 3.58326 3.58921 3.62463 Alpha virt. eigenvalues -- 3.62691 3.66581 3.67325 3.67522 3.69616 Alpha virt. eigenvalues -- 3.74943 3.75129 3.76440 3.76788 3.81344 Alpha virt. eigenvalues -- 3.81726 3.82214 3.90691 3.90984 3.91066 Alpha virt. eigenvalues -- 3.95224 3.95864 3.96571 3.97012 3.97971 Alpha virt. eigenvalues -- 3.99946 4.01638 4.03068 4.03750 4.07599 Alpha virt. eigenvalues -- 4.09040 4.09045 4.14042 4.14162 4.21068 Alpha virt. eigenvalues -- 4.21435 4.24926 4.25801 4.29407 4.37236 Alpha virt. eigenvalues -- 4.42501 4.44055 4.48000 4.48667 4.53607 Alpha virt. eigenvalues -- 4.60439 4.81836 4.82978 4.90580 5.10903 Alpha virt. eigenvalues -- 5.11297 5.15634 5.18491 5.28531 5.28775 Alpha virt. eigenvalues -- 5.46259 5.46545 5.52529 5.52556 5.57484 Alpha virt. eigenvalues -- 5.58756 5.69080 5.69332 5.72533 5.73128 Alpha virt. eigenvalues -- 5.76948 5.77426 5.77880 5.77888 5.79554 Alpha virt. eigenvalues -- 5.81840 5.82347 5.83423 5.83607 5.84069 Alpha virt. eigenvalues -- 5.85792 5.87528 5.90534 5.90742 5.90796 Alpha virt. eigenvalues -- 5.92847 5.93002 5.93333 5.94361 5.95077 Alpha virt. eigenvalues -- 5.99743 5.99872 6.05292 6.05702 6.06012 Alpha virt. eigenvalues -- 6.06569 6.06756 6.13346 6.14397 6.17219 Alpha virt. eigenvalues -- 6.21286 6.23117 6.23748 6.23826 6.26393 Alpha virt. eigenvalues -- 6.27014 6.27993 6.30336 6.30594 6.32306 Alpha virt. eigenvalues -- 6.33586 6.35445 6.35618 6.36760 6.38236 Alpha virt. eigenvalues -- 6.38714 6.39136 6.43300 6.45994 6.46639 Alpha virt. eigenvalues -- 6.47654 6.47971 6.50188 6.51090 6.52376 Alpha virt. eigenvalues -- 6.55413 6.55839 6.59793 6.64623 6.65284 Alpha virt. eigenvalues -- 6.68592 6.68795 6.69631 6.70356 6.75057 Alpha virt. eigenvalues -- 6.75409 6.76651 6.80026 6.80527 6.82738 Alpha virt. eigenvalues -- 6.83078 6.85126 6.87530 6.88081 6.94241 Alpha virt. eigenvalues -- 6.99950 7.01197 7.01829 7.05745 7.06104 Alpha virt. eigenvalues -- 7.08604 7.16539 7.17517 7.22123 7.24430 Alpha virt. eigenvalues -- 7.25768 7.36569 7.37070 7.37412 7.38113 Alpha virt. eigenvalues -- 7.39797 7.40201 7.40251 7.42379 7.43593 Alpha virt. eigenvalues -- 7.43959 7.48339 7.48594 7.48634 7.49873 Alpha virt. eigenvalues -- 7.50171 7.50404 7.50517 7.57184 7.57423 Alpha virt. eigenvalues -- 7.63422 7.66427 7.66631 7.68746 7.72626 Alpha virt. eigenvalues -- 7.73406 7.73970 7.75616 7.78256 7.80074 Alpha virt. eigenvalues -- 7.80305 7.81557 7.82504 7.85027 7.86071 Alpha virt. eigenvalues -- 7.86140 7.95324 7.96394 7.97062 7.98696 Alpha virt. eigenvalues -- 7.98822 7.99429 8.02036 8.03367 8.04196 Alpha virt. eigenvalues -- 8.05428 8.05790 8.07827 8.09450 8.13434 Alpha virt. eigenvalues -- 8.13551 8.14256 8.14666 8.17017 8.18677 Alpha virt. eigenvalues -- 8.19270 8.19375 8.22263 8.22454 8.23657 Alpha virt. eigenvalues -- 8.23773 8.26918 8.33787 8.36459 8.36573 Alpha virt. eigenvalues -- 8.38938 8.39631 8.40317 8.41324 8.41831 Alpha virt. eigenvalues -- 8.44973 8.45745 8.48032 8.48399 8.49483 Alpha virt. eigenvalues -- 8.49661 8.51411 8.51840 8.52164 8.52799 Alpha virt. eigenvalues -- 8.54322 8.57984 8.58914 8.58937 8.60385 Alpha virt. eigenvalues -- 8.60764 8.63806 8.66995 8.67646 8.71034 Alpha virt. eigenvalues -- 8.73458 8.79500 8.85567 8.85841 8.87866 Alpha virt. eigenvalues -- 8.89592 8.89805 8.90655 8.91569 8.91863 Alpha virt. eigenvalues -- 8.93689 8.96743 8.98162 8.98398 9.00659 Alpha virt. eigenvalues -- 9.01870 9.03690 9.05550 9.06074 9.07436 Alpha virt. eigenvalues -- 9.08921 9.13405 9.13577 9.13616 9.16642 Alpha virt. eigenvalues -- 9.17105 9.23295 9.31585 9.42915 9.43567 Alpha virt. eigenvalues -- 9.48861 9.67692 9.72910 9.73523 9.76989 Alpha virt. eigenvalues -- 9.79380 9.79487 9.81266 9.83831 9.84683 Alpha virt. eigenvalues -- 9.85316 9.88371 9.88677 9.88687 9.90462 Alpha virt. eigenvalues -- 9.91089 9.93508 9.94899 9.95195 10.12165 Alpha virt. eigenvalues -- 10.12612 10.13031 10.22548 10.22570 10.25988 Alpha virt. eigenvalues -- 10.27877 10.27934 10.32759 10.40844 10.42981 Alpha virt. eigenvalues -- 10.44875 10.45998 10.58370 10.58622 10.62335 Alpha virt. eigenvalues -- 10.62407 10.68568 10.71200 10.78011 11.01349 Alpha virt. eigenvalues -- 11.35730 11.35924 12.09019 12.29570 12.33218 Alpha virt. eigenvalues -- 12.33822 12.35026 12.35648 12.44276 13.29096 Alpha virt. eigenvalues -- 13.36594 13.36889 24.76583 28.76149 29.05411 Alpha virt. eigenvalues -- 29.09695 29.10090 29.14190 29.18869 38.10144 Alpha virt. eigenvalues -- 84.18534 148.14874 148.15208 148.15779 197.46192 Alpha virt. eigenvalues -- 451.22643 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929446 0.221620 -0.054274 -0.052001 -0.054274 0.237362 2 C 0.221620 4.664489 0.427987 0.434071 0.427987 -0.069196 3 H -0.054274 0.427987 0.636453 -0.022102 -0.012774 -0.003781 4 H -0.052001 0.434071 -0.022102 0.632923 -0.022102 0.003027 5 H -0.054274 0.427987 -0.012774 -0.022102 0.636453 -0.008523 6 C 0.237362 -0.069196 -0.003781 0.003027 -0.008523 4.637362 7 H -0.053230 0.003681 0.001023 0.006715 -0.000481 0.436990 8 H -0.051856 -0.005350 0.002836 0.001168 -0.000041 0.422163 9 H -0.055651 -0.009952 -0.000616 -0.000361 -0.000928 0.423152 10 C 0.237362 -0.069196 -0.008523 0.003027 -0.003781 -0.072332 11 H -0.051856 -0.005350 -0.000041 0.001168 0.002836 -0.008289 12 H -0.053230 0.003681 -0.000481 0.006715 0.001023 0.004296 13 H -0.055651 -0.009952 -0.000928 -0.000361 -0.000616 -0.004514 14 H 0.086238 -0.009795 0.003078 -0.002621 0.003078 -0.009138 15 S -0.050848 0.012188 0.001507 -0.000356 0.001507 0.004047 16 H 0.004385 -0.001071 0.000012 -0.000101 0.000012 0.000180 7 8 9 10 11 12 1 N -0.053230 -0.051856 -0.055651 0.237362 -0.051856 -0.053230 2 C 0.003681 -0.005350 -0.009952 -0.069196 -0.005350 0.003681 3 H 0.001023 0.002836 -0.000616 -0.008523 -0.000041 -0.000481 4 H 0.006715 0.001168 -0.000361 0.003027 0.001168 0.006715 5 H -0.000481 -0.000041 -0.000928 -0.003781 0.002836 0.001023 6 C 0.436990 0.422163 0.423152 -0.072332 -0.008289 0.004296 7 H 0.610000 -0.024090 -0.020993 0.004296 -0.000231 0.007911 8 H -0.024090 0.632888 -0.008201 -0.008289 -0.000925 -0.000231 9 H -0.020993 -0.008201 0.647873 -0.004514 -0.000016 0.001893 10 C 0.004296 -0.008289 -0.004514 4.637362 0.422163 0.436990 11 H -0.000231 -0.000925 -0.000016 0.422163 0.632888 -0.024090 12 H 0.007911 -0.000231 0.001893 0.436990 -0.024090 0.610000 13 H 0.001893 -0.000016 0.001324 0.423152 -0.008201 -0.020993 14 H -0.001642 0.002925 0.001216 -0.009138 0.002925 -0.001642 15 S -0.000136 0.001777 -0.000553 0.004047 0.001777 -0.000136 16 H 0.000069 0.000023 -0.000229 0.000180 0.000023 0.000069 13 14 15 16 1 N -0.055651 0.086238 -0.050848 0.004385 2 C -0.009952 -0.009795 0.012188 -0.001071 3 H -0.000928 0.003078 0.001507 0.000012 4 H -0.000361 -0.002621 -0.000356 -0.000101 5 H -0.000616 0.003078 0.001507 0.000012 6 C -0.004514 -0.009138 0.004047 0.000180 7 H 0.001893 -0.001642 -0.000136 0.000069 8 H -0.000016 0.002925 0.001777 0.000023 9 H 0.001324 0.001216 -0.000553 -0.000229 10 C 0.423152 -0.009138 0.004047 0.000180 11 H -0.008201 0.002925 0.001777 0.000023 12 H -0.020993 -0.001642 -0.000136 0.000069 13 H 0.647873 0.001216 -0.000553 -0.000229 14 H 0.001216 0.496227 0.293938 -0.003657 15 S -0.000553 0.293938 15.658513 0.343844 16 H -0.000229 -0.003657 0.343844 0.600156 Mulliken charges: 1 1 N -0.183541 2 C -0.015840 3 H 0.030623 4 H 0.011192 5 H 0.030623 6 C 0.007192 7 H 0.028226 8 H 0.035219 9 H 0.026555 10 C 0.007192 11 H 0.035219 12 H 0.028226 13 H 0.026555 14 H 0.146789 15 S -0.270564 16 H 0.056335 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183541 2 C 0.056598 6 C 0.097192 10 C 0.097192 15 S -0.067441 APT charges: 1 1 N -0.730215 2 C 0.320239 3 H -0.008975 4 H -0.080950 5 H -0.008975 6 C 0.325587 7 H -0.083731 8 H -0.007834 9 H -0.013128 10 C 0.325587 11 H -0.007834 12 H -0.083731 13 H -0.013128 14 H 0.361653 15 S -0.326742 16 H 0.032177 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730215 2 C 0.221340 6 C 0.220894 10 C 0.220894 15 S 0.067088 Electronic spatial extent (au): = 929.4554 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6737 Y= -0.8314 Z= 0.0000 Tot= 2.8000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8870 YY= -39.8818 ZZ= -42.9962 XY= -2.7099 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6320 YY= 3.3732 ZZ= 0.2588 XY= -2.7099 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1658 YYY= -1.7533 ZZZ= 0.0000 XYY= 1.6845 XXY= -8.2679 XXZ= 0.0000 XZZ= -6.1688 YZZ= -0.0015 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8646 YYYY= -220.1466 ZZZZ= -220.1468 XXXY= -48.2245 XXXZ= 0.0000 YYYX= -27.0021 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.4017 XXZZ= -198.1930 YYZZ= -74.1236 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6263 N-N= 2.356416675195D+02 E-N=-1.825771158907D+03 KE= 5.723939307269D+02 Exact polarizability: 90.690 0.784 74.222 0.000 0.000 75.408 Approx polarizability: 117.864 -0.313 106.396 0.000 0.000 103.044 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000002600 0.000157872 0.000000000 2 6 -0.000001076 0.000159568 0.000000000 3 1 0.000001719 0.000011848 0.000000001 4 1 0.000000275 0.000015980 0.000000000 5 1 0.000001719 0.000011848 -0.000000001 6 6 0.000001555 -0.000116133 -0.000159222 7 1 -0.000000192 -0.000008888 -0.000014485 8 1 0.000003260 -0.000038525 -0.000000305 9 1 -0.000006663 -0.000010288 -0.000043089 10 6 0.000001555 -0.000116133 0.000159222 11 1 0.000003260 -0.000038525 0.000000305 12 1 -0.000000192 -0.000008888 0.000014485 13 1 -0.000006663 -0.000010288 0.000043089 14 1 0.000000503 -0.000006124 0.000000000 15 16 -0.000011823 -0.000005128 0.000000000 16 1 0.000010164 0.000001802 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159568 RMS 0.000053329 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 11 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6526818817 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6415938448 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.43D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000012 -0.000107 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016611597 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68608951D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.38D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.58D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.58D-09 9.72D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.64D-12 3.43D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.88D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83014 -14.33159 -10.20066 -10.20060 -10.20060 Alpha occ. eigenvalues -- -7.91268 -5.87552 -5.87245 -5.86774 -0.93968 Alpha occ. eigenvalues -- -0.72160 -0.72123 -0.71536 -0.60716 -0.48920 Alpha occ. eigenvalues -- -0.48365 -0.48356 -0.41747 -0.40981 -0.40936 Alpha occ. eigenvalues -- -0.38492 -0.37944 -0.37910 -0.34588 -0.24271 Alpha occ. eigenvalues -- -0.23658 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01499 0.01700 0.03138 Alpha virt. eigenvalues -- 0.04157 0.04408 0.04800 0.05432 0.05912 Alpha virt. eigenvalues -- 0.06221 0.08302 0.08848 0.08929 0.10095 Alpha virt. eigenvalues -- 0.10617 0.10807 0.11466 0.12244 0.12463 Alpha virt. eigenvalues -- 0.13899 0.14109 0.16262 0.16639 0.16939 Alpha virt. eigenvalues -- 0.17497 0.18315 0.19543 0.19620 0.19746 Alpha virt. eigenvalues -- 0.19831 0.20384 0.20976 0.21986 0.22765 Alpha virt. eigenvalues -- 0.23228 0.24269 0.24864 0.25260 0.25610 Alpha virt. eigenvalues -- 0.26192 0.26524 0.26611 0.26631 0.27256 Alpha virt. eigenvalues -- 0.28092 0.28642 0.28728 0.28758 0.29516 Alpha virt. eigenvalues -- 0.29693 0.30077 0.31211 0.32433 0.32922 Alpha virt. eigenvalues -- 0.33400 0.33623 0.34363 0.34385 0.35682 Alpha virt. eigenvalues -- 0.35803 0.36490 0.36874 0.37173 0.37333 Alpha virt. eigenvalues -- 0.38222 0.38893 0.38896 0.40231 0.41334 Alpha virt. eigenvalues -- 0.42184 0.42987 0.43025 0.44201 0.44667 Alpha virt. eigenvalues -- 0.44795 0.46084 0.46097 0.47092 0.47618 Alpha virt. eigenvalues -- 0.48044 0.48691 0.49198 0.49885 0.49894 Alpha virt. eigenvalues -- 0.50967 0.52637 0.53959 0.54611 0.55569 Alpha virt. eigenvalues -- 0.55784 0.56294 0.56877 0.57596 0.58182 Alpha virt. eigenvalues -- 0.59758 0.59875 0.60201 0.61210 0.63762 Alpha virt. eigenvalues -- 0.64416 0.64642 0.65123 0.67439 0.67572 Alpha virt. eigenvalues -- 0.67947 0.73412 0.73679 0.74569 0.75015 Alpha virt. eigenvalues -- 0.76818 0.78265 0.78684 0.79438 0.81242 Alpha virt. eigenvalues -- 0.81900 0.82933 0.83203 0.84257 0.87199 Alpha virt. eigenvalues -- 0.87734 0.88213 0.88315 0.88902 0.91494 Alpha virt. eigenvalues -- 0.92792 0.93339 0.93360 0.96494 0.97391 Alpha virt. eigenvalues -- 0.99223 0.99299 1.00751 1.01080 1.02743 Alpha virt. eigenvalues -- 1.03017 1.03966 1.04647 1.04848 1.05948 Alpha virt. eigenvalues -- 1.06602 1.08893 1.09456 1.09867 1.10513 Alpha virt. eigenvalues -- 1.11235 1.12296 1.12919 1.12975 1.14214 Alpha virt. eigenvalues -- 1.15963 1.16126 1.17705 1.18741 1.19124 Alpha virt. eigenvalues -- 1.21190 1.23610 1.23755 1.24744 1.24789 Alpha virt. eigenvalues -- 1.25445 1.26044 1.26622 1.29964 1.31663 Alpha virt. eigenvalues -- 1.32268 1.32270 1.32914 1.36150 1.37586 Alpha virt. eigenvalues -- 1.37910 1.38330 1.40582 1.42152 1.44185 Alpha virt. eigenvalues -- 1.44300 1.45682 1.45829 1.47265 1.47951 Alpha virt. eigenvalues -- 1.49376 1.49850 1.50244 1.56976 1.57516 Alpha virt. eigenvalues -- 1.58718 1.59952 1.61000 1.61363 1.65497 Alpha virt. eigenvalues -- 1.66232 1.67799 1.73397 1.75791 1.80064 Alpha virt. eigenvalues -- 1.80414 1.83670 1.84165 1.84495 1.88745 Alpha virt. eigenvalues -- 1.89351 1.89819 1.94999 1.98663 1.99038 Alpha virt. eigenvalues -- 2.00174 2.03417 2.04059 2.04287 2.05722 Alpha virt. eigenvalues -- 2.06781 2.07765 2.09464 2.09933 2.13870 Alpha virt. eigenvalues -- 2.14754 2.14992 2.16236 2.16588 2.16980 Alpha virt. eigenvalues -- 2.17851 2.20415 2.20834 2.22353 2.23573 Alpha virt. eigenvalues -- 2.24152 2.26088 2.26111 2.27491 2.29395 Alpha virt. eigenvalues -- 2.30055 2.31694 2.33496 2.34062 2.34454 Alpha virt. eigenvalues -- 2.37163 2.37955 2.38561 2.40544 2.42928 Alpha virt. eigenvalues -- 2.44027 2.47480 2.48403 2.51372 2.52806 Alpha virt. eigenvalues -- 2.52809 2.54429 2.54603 2.55208 2.56120 Alpha virt. eigenvalues -- 2.56729 2.57484 2.58675 2.61002 2.62225 Alpha virt. eigenvalues -- 2.66739 2.68353 2.68430 2.69357 2.70222 Alpha virt. eigenvalues -- 2.70565 2.71173 2.71257 2.73726 2.76929 Alpha virt. eigenvalues -- 2.77746 2.79561 2.81088 2.82278 2.83625 Alpha virt. eigenvalues -- 2.84479 2.87756 2.87762 2.87971 2.90078 Alpha virt. eigenvalues -- 2.90101 2.91919 2.92621 2.93082 2.94278 Alpha virt. eigenvalues -- 2.95708 2.96186 2.96637 2.99052 2.99423 Alpha virt. eigenvalues -- 3.01089 3.01570 3.02037 3.02790 3.04353 Alpha virt. eigenvalues -- 3.05449 3.06689 3.06926 3.07508 3.09829 Alpha virt. eigenvalues -- 3.12697 3.15592 3.16777 3.17826 3.18432 Alpha virt. eigenvalues -- 3.19461 3.20536 3.24729 3.25119 3.26791 Alpha virt. eigenvalues -- 3.27752 3.30952 3.31537 3.32660 3.33087 Alpha virt. eigenvalues -- 3.33123 3.35241 3.36232 3.38737 3.40104 Alpha virt. eigenvalues -- 3.40375 3.41817 3.44995 3.45131 3.46194 Alpha virt. eigenvalues -- 3.47178 3.49721 3.50194 3.55113 3.55143 Alpha virt. eigenvalues -- 3.55466 3.55689 3.58231 3.59037 3.62440 Alpha virt. eigenvalues -- 3.62736 3.66611 3.67315 3.67443 3.69637 Alpha virt. eigenvalues -- 3.75009 3.75190 3.76421 3.76741 3.81290 Alpha virt. eigenvalues -- 3.81754 3.82181 3.90702 3.90996 3.91043 Alpha virt. eigenvalues -- 3.95267 3.95832 3.96556 3.97059 3.98045 Alpha virt. eigenvalues -- 3.99930 4.01571 4.03000 4.03849 4.07603 Alpha virt. eigenvalues -- 4.09032 4.09049 4.14053 4.14176 4.21053 Alpha virt. eigenvalues -- 4.21340 4.24921 4.25777 4.29518 4.37095 Alpha virt. eigenvalues -- 4.42496 4.44196 4.48080 4.48576 4.53606 Alpha virt. eigenvalues -- 4.60497 4.81546 4.83218 4.90563 5.10901 Alpha virt. eigenvalues -- 5.11295 5.15635 5.18486 5.28564 5.28735 Alpha virt. eigenvalues -- 5.46276 5.46526 5.52458 5.52620 5.57484 Alpha virt. eigenvalues -- 5.58766 5.69178 5.69251 5.72530 5.73108 Alpha virt. eigenvalues -- 5.76925 5.77433 5.77848 5.77904 5.79598 Alpha virt. eigenvalues -- 5.81840 5.82353 5.83437 5.83582 5.84064 Alpha virt. eigenvalues -- 5.85786 5.87542 5.90512 5.90775 5.90782 Alpha virt. eigenvalues -- 5.92884 5.93006 5.93302 5.94362 5.95072 Alpha virt. eigenvalues -- 5.99761 5.99861 6.05257 6.05772 6.06165 Alpha virt. eigenvalues -- 6.06554 6.06585 6.13376 6.14317 6.17243 Alpha virt. eigenvalues -- 6.21290 6.23102 6.23784 6.23786 6.26422 Alpha virt. eigenvalues -- 6.26992 6.28025 6.30262 6.30631 6.32311 Alpha virt. eigenvalues -- 6.33594 6.35512 6.35603 6.36735 6.38152 Alpha virt. eigenvalues -- 6.38677 6.39271 6.43329 6.45956 6.46689 Alpha virt. eigenvalues -- 6.47579 6.47961 6.50227 6.51086 6.52279 Alpha virt. eigenvalues -- 6.55392 6.55859 6.59842 6.64580 6.65340 Alpha virt. eigenvalues -- 6.68625 6.68762 6.69582 6.70395 6.75006 Alpha virt. eigenvalues -- 6.75468 6.76641 6.80011 6.80529 6.82724 Alpha virt. eigenvalues -- 6.83104 6.85127 6.87528 6.88084 6.94211 Alpha virt. eigenvalues -- 6.99944 7.01249 7.01772 7.05749 7.06112 Alpha virt. eigenvalues -- 7.08643 7.16536 7.17486 7.22079 7.24582 Alpha virt. eigenvalues -- 7.25697 7.36558 7.37133 7.37410 7.38066 Alpha virt. eigenvalues -- 7.39759 7.40156 7.40284 7.42424 7.43558 Alpha virt. eigenvalues -- 7.43969 7.48383 7.48531 7.48643 7.49872 Alpha virt. eigenvalues -- 7.50097 7.50453 7.50569 7.57278 7.57347 Alpha virt. eigenvalues -- 7.63399 7.66407 7.66658 7.68746 7.72616 Alpha virt. eigenvalues -- 7.73460 7.73940 7.75604 7.78251 7.80054 Alpha virt. eigenvalues -- 7.80369 7.81617 7.82421 7.84976 7.86017 Alpha virt. eigenvalues -- 7.86205 7.95406 7.96321 7.97027 7.98735 Alpha virt. eigenvalues -- 7.98809 7.99447 8.02064 8.03451 8.04186 Alpha virt. eigenvalues -- 8.05413 8.05756 8.07820 8.09327 8.13528 Alpha virt. eigenvalues -- 8.13555 8.14207 8.14651 8.17078 8.18695 Alpha virt. eigenvalues -- 8.19280 8.19334 8.22259 8.22375 8.23661 Alpha virt. eigenvalues -- 8.23796 8.26930 8.33807 8.36388 8.36636 Alpha virt. eigenvalues -- 8.38940 8.39652 8.40307 8.41345 8.41816 Alpha virt. eigenvalues -- 8.44964 8.45755 8.48044 8.48418 8.49412 Alpha virt. eigenvalues -- 8.49645 8.51480 8.51775 8.52175 8.52797 Alpha virt. eigenvalues -- 8.54326 8.57985 8.58855 8.58939 8.60460 Alpha virt. eigenvalues -- 8.60725 8.63791 8.66968 8.67679 8.71063 Alpha virt. eigenvalues -- 8.73467 8.79436 8.85591 8.85842 8.87880 Alpha virt. eigenvalues -- 8.89569 8.89835 8.90645 8.91544 8.91859 Alpha virt. eigenvalues -- 8.93673 8.96770 8.98167 8.98391 9.00645 Alpha virt. eigenvalues -- 9.01995 9.03613 9.05588 9.06094 9.07368 Alpha virt. eigenvalues -- 9.08944 9.13323 9.13549 9.13660 9.16743 Alpha virt. eigenvalues -- 9.17034 9.23312 9.31585 9.42966 9.43511 Alpha virt. eigenvalues -- 9.48844 9.67760 9.72902 9.73446 9.76997 Alpha virt. eigenvalues -- 9.79358 9.79475 9.81265 9.83849 9.84652 Alpha virt. eigenvalues -- 9.85379 9.88391 9.88629 9.88717 9.90384 Alpha virt. eigenvalues -- 9.91170 9.93481 9.94808 9.95344 10.12083 Alpha virt. eigenvalues -- 10.12561 10.13163 10.22519 10.22622 10.25975 Alpha virt. eigenvalues -- 10.27835 10.27965 10.32769 10.40843 10.42967 Alpha virt. eigenvalues -- 10.44896 10.46000 10.58262 10.58750 10.62302 Alpha virt. eigenvalues -- 10.62439 10.68564 10.71196 10.78010 11.01353 Alpha virt. eigenvalues -- 11.35667 11.35980 12.09028 12.29714 12.33016 Alpha virt. eigenvalues -- 12.33834 12.35222 12.35463 12.44276 13.29097 Alpha virt. eigenvalues -- 13.36614 13.36869 24.76582 28.76143 29.05417 Alpha virt. eigenvalues -- 29.09880 29.09912 29.14184 29.18879 38.10149 Alpha virt. eigenvalues -- 84.18533 148.14893 148.15436 148.15547 197.46197 Alpha virt. eigenvalues -- 451.22640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929101 0.222234 -0.054283 -0.052131 -0.054282 0.237137 2 C 0.222234 4.663473 0.427801 0.434021 0.427801 -0.068945 3 H -0.054283 0.427801 0.636164 -0.022068 -0.012675 -0.003673 4 H -0.052131 0.434021 -0.022068 0.632833 -0.022068 0.003029 5 H -0.054282 0.427801 -0.012675 -0.022068 0.636164 -0.008505 6 C 0.237137 -0.068945 -0.003673 0.003029 -0.008505 4.638037 7 H -0.053182 0.003922 0.001058 0.006729 -0.000465 0.437012 8 H -0.051877 -0.005214 0.002814 0.001149 -0.000034 0.422364 9 H -0.055660 -0.009960 -0.000606 -0.000354 -0.000927 0.423213 10 C 0.237137 -0.068945 -0.008505 0.003029 -0.003673 -0.072980 11 H -0.051877 -0.005214 -0.000034 0.001149 0.002814 -0.008328 12 H -0.053182 0.003922 -0.000465 0.006729 0.001058 0.004035 13 H -0.055660 -0.009960 -0.000927 -0.000354 -0.000606 -0.004724 14 H 0.086186 -0.009817 0.003057 -0.002603 0.003057 -0.009161 15 S -0.050798 0.012138 0.001481 -0.000367 0.001481 0.004030 16 H 0.004380 -0.001068 0.000012 -0.000100 0.000012 0.000179 7 8 9 10 11 12 1 N -0.053182 -0.051877 -0.055660 0.237137 -0.051877 -0.053182 2 C 0.003922 -0.005214 -0.009960 -0.068945 -0.005214 0.003922 3 H 0.001058 0.002814 -0.000606 -0.008505 -0.000034 -0.000465 4 H 0.006729 0.001149 -0.000354 0.003029 0.001149 0.006729 5 H -0.000465 -0.000034 -0.000927 -0.003673 0.002814 0.001058 6 C 0.437012 0.422364 0.423213 -0.072980 -0.008328 0.004035 7 H 0.610015 -0.024121 -0.021015 0.004035 -0.000255 0.007892 8 H -0.024121 0.633222 -0.008282 -0.008328 -0.000931 -0.000255 9 H -0.021015 -0.008282 0.647963 -0.004724 -0.000031 0.001900 10 C 0.004035 -0.008328 -0.004724 4.638037 0.422364 0.437012 11 H -0.000255 -0.000931 -0.000031 0.422364 0.633222 -0.024121 12 H 0.007892 -0.000255 0.001900 0.437012 -0.024121 0.610015 13 H 0.001900 -0.000031 0.001382 0.423213 -0.008282 -0.021015 14 H -0.001641 0.002864 0.001258 -0.009161 0.002864 -0.001641 15 S -0.000132 0.001815 -0.000543 0.004030 0.001815 -0.000132 16 H 0.000069 0.000021 -0.000223 0.000179 0.000021 0.000069 13 14 15 16 1 N -0.055660 0.086186 -0.050798 0.004380 2 C -0.009960 -0.009817 0.012138 -0.001068 3 H -0.000927 0.003057 0.001481 0.000012 4 H -0.000354 -0.002603 -0.000367 -0.000100 5 H -0.000606 0.003057 0.001481 0.000012 6 C -0.004724 -0.009161 0.004030 0.000179 7 H 0.001900 -0.001641 -0.000132 0.000069 8 H -0.000031 0.002864 0.001815 0.000021 9 H 0.001382 0.001258 -0.000543 -0.000223 10 C 0.423213 -0.009161 0.004030 0.000179 11 H -0.008282 0.002864 0.001815 0.000021 12 H -0.021015 -0.001641 -0.000132 0.000069 13 H 0.647963 0.001258 -0.000543 -0.000223 14 H 0.001258 0.496121 0.294156 -0.003660 15 S -0.000543 0.294156 15.658302 0.343831 16 H -0.000223 -0.003660 0.343831 0.600206 Mulliken charges: 1 1 N -0.183245 2 C -0.016189 3 H 0.030847 4 H 0.011376 5 H 0.030847 6 C 0.007279 7 H 0.028179 8 H 0.034824 9 H 0.026607 10 C 0.007279 11 H 0.034824 12 H 0.028179 13 H 0.026607 14 H 0.146859 15 S -0.270565 16 H 0.056294 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183245 2 C 0.056881 6 C 0.096888 10 C 0.096888 15 S -0.067412 APT charges: 1 1 N -0.730222 2 C 0.320327 3 H -0.008883 4 H -0.080922 5 H -0.008883 6 C 0.325536 7 H -0.083738 8 H -0.007979 9 H -0.013071 10 C 0.325536 11 H -0.007979 12 H -0.083738 13 H -0.013071 14 H 0.361742 15 S -0.326788 16 H 0.032132 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730222 2 C 0.221639 6 C 0.220748 10 C 0.220748 15 S 0.067087 Electronic spatial extent (au): = 929.4639 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6734 Y= -0.8316 Z= 0.0000 Tot= 2.7998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8827 YY= -39.8736 ZZ= -43.0057 XY= -2.7139 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6287 YY= 3.3804 ZZ= 0.2483 XY= -2.7139 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1481 YYY= -1.7237 ZZZ= 0.0000 XYY= 1.6686 XXY= -8.2578 XXZ= 0.0000 XZZ= -6.1576 YZZ= 0.0095 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.7978 YYYY= -220.5810 ZZZZ= -219.6693 XXXY= -48.3085 XXXZ= 0.0000 YYYX= -27.0362 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.4730 XXZZ= -198.1315 YYZZ= -74.1474 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6382 N-N= 2.356415938448D+02 E-N=-1.825771170626D+03 KE= 5.723939858771D+02 Exact polarizability: 90.691 0.789 74.245 0.000 0.000 75.386 Approx polarizability: 117.866 -0.312 106.414 0.000 0.000 103.022 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000002978 -0.000159646 0.000000000 2 6 0.000001134 -0.000159559 0.000000000 3 1 -0.000001801 -0.000011854 -0.000000187 4 1 -0.000000414 -0.000015774 0.000000000 5 1 -0.000001801 -0.000011854 0.000000187 6 6 0.000000658 0.000115350 0.000161879 7 1 0.000000336 0.000008756 0.000014677 8 1 -0.000004354 0.000036890 -0.000002201 9 1 0.000005711 0.000013553 0.000043542 10 6 0.000000658 0.000115350 -0.000161879 11 1 -0.000004354 0.000036890 0.000002201 12 1 0.000000336 0.000008756 -0.000014677 13 1 0.000005711 0.000013553 -0.000043542 14 1 -0.000000326 0.000006289 0.000000000 15 16 0.000011425 0.000005089 0.000000000 16 1 -0.000009942 -0.000001789 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161879 RMS 0.000053695 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 11 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6525734296 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6414851011 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.42D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 0.000178 Rot= 1.000000 -0.000001 0.000009 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016610724 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68290348D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.36D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.74D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.63D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.90D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20063 -10.20062 -10.20061 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93967 Alpha occ. eigenvalues -- -0.72146 -0.72137 -0.71536 -0.60715 -0.48920 Alpha occ. eigenvalues -- -0.48373 -0.48348 -0.41745 -0.40990 -0.40927 Alpha occ. eigenvalues -- -0.38492 -0.37932 -0.37922 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05433 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08302 0.08845 0.08931 0.10095 Alpha virt. eigenvalues -- 0.10615 0.10811 0.11462 0.12243 0.12463 Alpha virt. eigenvalues -- 0.13903 0.14109 0.16267 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17496 0.18314 0.19543 0.19616 0.19752 Alpha virt. eigenvalues -- 0.19827 0.20387 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23231 0.24274 0.24861 0.25258 0.25611 Alpha virt. eigenvalues -- 0.26194 0.26525 0.26609 0.26633 0.27258 Alpha virt. eigenvalues -- 0.28086 0.28644 0.28727 0.28758 0.29515 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31212 0.32433 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34357 0.34399 0.35680 Alpha virt. eigenvalues -- 0.35799 0.36492 0.36866 0.37174 0.37340 Alpha virt. eigenvalues -- 0.38220 0.38887 0.38895 0.40233 0.41344 Alpha virt. eigenvalues -- 0.42184 0.42989 0.43034 0.44203 0.44653 Alpha virt. eigenvalues -- 0.44801 0.46072 0.46106 0.47095 0.47616 Alpha virt. eigenvalues -- 0.48049 0.48693 0.49199 0.49883 0.49891 Alpha virt. eigenvalues -- 0.50964 0.52643 0.53930 0.54637 0.55566 Alpha virt. eigenvalues -- 0.55780 0.56292 0.56870 0.57601 0.58190 Alpha virt. eigenvalues -- 0.59768 0.59861 0.60202 0.61201 0.63764 Alpha virt. eigenvalues -- 0.64393 0.64658 0.65126 0.67445 0.67577 Alpha virt. eigenvalues -- 0.67957 0.73410 0.73664 0.74547 0.75039 Alpha virt. eigenvalues -- 0.76833 0.78268 0.78685 0.79446 0.81232 Alpha virt. eigenvalues -- 0.81900 0.82916 0.83217 0.84265 0.87190 Alpha virt. eigenvalues -- 0.87711 0.88224 0.88338 0.88903 0.91485 Alpha virt. eigenvalues -- 0.92776 0.93335 0.93374 0.96488 0.97385 Alpha virt. eigenvalues -- 0.99214 0.99318 1.00746 1.01092 1.02728 Alpha virt. eigenvalues -- 1.03028 1.03984 1.04657 1.04831 1.05937 Alpha virt. eigenvalues -- 1.06617 1.08888 1.09449 1.09853 1.10504 Alpha virt. eigenvalues -- 1.11214 1.12299 1.12924 1.12993 1.14227 Alpha virt. eigenvalues -- 1.15963 1.16126 1.17708 1.18738 1.19124 Alpha virt. eigenvalues -- 1.21192 1.23618 1.23747 1.24712 1.24806 Alpha virt. eigenvalues -- 1.25461 1.26046 1.26635 1.29941 1.31673 Alpha virt. eigenvalues -- 1.32248 1.32289 1.32916 1.36152 1.37583 Alpha virt. eigenvalues -- 1.37912 1.38336 1.40561 1.42125 1.44171 Alpha virt. eigenvalues -- 1.44303 1.45693 1.45840 1.47260 1.47944 Alpha virt. eigenvalues -- 1.49402 1.49847 1.50245 1.56885 1.57541 Alpha virt. eigenvalues -- 1.58777 1.59964 1.60980 1.61369 1.65523 Alpha virt. eigenvalues -- 1.66225 1.67815 1.73397 1.75784 1.80066 Alpha virt. eigenvalues -- 1.80397 1.83668 1.84181 1.84482 1.88746 Alpha virt. eigenvalues -- 1.89350 1.89830 1.94994 1.98654 1.99050 Alpha virt. eigenvalues -- 2.00178 2.03426 2.04063 2.04275 2.05702 Alpha virt. eigenvalues -- 2.06760 2.07788 2.09474 2.09926 2.13871 Alpha virt. eigenvalues -- 2.14770 2.14964 2.16217 2.16579 2.17017 Alpha virt. eigenvalues -- 2.17847 2.20376 2.20838 2.22362 2.23571 Alpha virt. eigenvalues -- 2.24212 2.26022 2.26149 2.27479 2.29415 Alpha virt. eigenvalues -- 2.30027 2.31727 2.33494 2.34057 2.34464 Alpha virt. eigenvalues -- 2.37151 2.37919 2.38577 2.40561 2.42912 Alpha virt. eigenvalues -- 2.44029 2.47474 2.48432 2.51315 2.52765 Alpha virt. eigenvalues -- 2.52878 2.54422 2.54613 2.55213 2.56132 Alpha virt. eigenvalues -- 2.56750 2.57447 2.58674 2.60980 2.62250 Alpha virt. eigenvalues -- 2.66723 2.68347 2.68408 2.69343 2.70229 Alpha virt. eigenvalues -- 2.70560 2.71166 2.71277 2.73782 2.76914 Alpha virt. eigenvalues -- 2.77736 2.79548 2.81095 2.82287 2.83597 Alpha virt. eigenvalues -- 2.84481 2.87743 2.87786 2.87971 2.90068 Alpha virt. eigenvalues -- 2.90102 2.91940 2.92606 2.93074 2.94307 Alpha virt. eigenvalues -- 2.95728 2.96197 2.96566 2.99051 2.99441 Alpha virt. eigenvalues -- 3.01105 3.01561 3.02030 3.02797 3.04352 Alpha virt. eigenvalues -- 3.05428 3.06724 3.06952 3.07509 3.09827 Alpha virt. eigenvalues -- 3.12693 3.15593 3.16744 3.17847 3.18433 Alpha virt. eigenvalues -- 3.19478 3.20546 3.24701 3.25132 3.26736 Alpha virt. eigenvalues -- 3.27782 3.30964 3.31577 3.32634 3.33106 Alpha virt. eigenvalues -- 3.33119 3.35238 3.36235 3.38706 3.40099 Alpha virt. eigenvalues -- 3.40407 3.41796 3.44916 3.45146 3.46252 Alpha virt. eigenvalues -- 3.47145 3.49720 3.50216 3.55134 3.55156 Alpha virt. eigenvalues -- 3.55462 3.55703 3.58273 3.58981 3.62450 Alpha virt. eigenvalues -- 3.62710 3.66597 3.67282 3.67527 3.69626 Alpha virt. eigenvalues -- 3.74957 3.75173 3.76429 3.76772 3.81318 Alpha virt. eigenvalues -- 3.81737 3.82200 3.90698 3.90988 3.91057 Alpha virt. eigenvalues -- 3.95244 3.95851 3.96562 3.97037 3.98009 Alpha virt. eigenvalues -- 3.99936 4.01603 4.03031 4.03799 4.07601 Alpha virt. eigenvalues -- 4.09025 4.09059 4.14044 4.14170 4.20809 Alpha virt. eigenvalues -- 4.21631 4.24924 4.25789 4.29460 4.37154 Alpha virt. eigenvalues -- 4.42498 4.44113 4.48025 4.48634 4.53608 Alpha virt. eigenvalues -- 4.60476 4.81699 4.83105 4.90564 5.10903 Alpha virt. eigenvalues -- 5.11296 5.15634 5.18488 5.28545 5.28760 Alpha virt. eigenvalues -- 5.46268 5.46536 5.52491 5.52593 5.57483 Alpha virt. eigenvalues -- 5.58760 5.69124 5.69296 5.72532 5.73118 Alpha virt. eigenvalues -- 5.76936 5.77429 5.77869 5.77892 5.79577 Alpha virt. eigenvalues -- 5.81838 5.82349 5.83426 5.83595 5.84070 Alpha virt. eigenvalues -- 5.85787 5.87535 5.90524 5.90758 5.90789 Alpha virt. eigenvalues -- 5.92851 5.93017 5.93317 5.94361 5.95074 Alpha virt. eigenvalues -- 5.99751 5.99867 6.05268 6.05753 6.06081 Alpha virt. eigenvalues -- 6.06553 6.06677 6.13362 6.14359 6.17230 Alpha virt. eigenvalues -- 6.21288 6.23109 6.23767 6.23805 6.26410 Alpha virt. eigenvalues -- 6.27001 6.28010 6.30292 6.30618 6.32309 Alpha virt. eigenvalues -- 6.33590 6.35479 6.35611 6.36747 6.38188 Alpha virt. eigenvalues -- 6.38689 6.39206 6.43320 6.45976 6.46664 Alpha virt. eigenvalues -- 6.47617 6.47970 6.50206 6.51084 6.52332 Alpha virt. eigenvalues -- 6.55402 6.55850 6.59817 6.64595 6.65310 Alpha virt. eigenvalues -- 6.68607 6.68782 6.69603 6.70375 6.75018 Alpha virt. eigenvalues -- 6.75453 6.76644 6.80019 6.80529 6.82731 Alpha virt. eigenvalues -- 6.83091 6.85125 6.87529 6.88082 6.94214 Alpha virt. eigenvalues -- 6.99928 7.01232 7.01802 7.05744 7.06115 Alpha virt. eigenvalues -- 7.08623 7.16539 7.17492 7.22103 7.24502 Alpha virt. eigenvalues -- 7.25728 7.36568 7.37069 7.37432 7.38085 Alpha virt. eigenvalues -- 7.39767 7.40166 7.40295 7.42400 7.43578 Alpha virt. eigenvalues -- 7.43964 7.48361 7.48553 7.48645 7.49872 Alpha virt. eigenvalues -- 7.50132 7.50427 7.50545 7.57263 7.57353 Alpha virt. eigenvalues -- 7.63411 7.66416 7.66646 7.68746 7.72619 Alpha virt. eigenvalues -- 7.73434 7.73954 7.75609 7.78256 7.80065 Alpha virt. eigenvalues -- 7.80338 7.81588 7.82462 7.84992 7.86047 Alpha virt. eigenvalues -- 7.86185 7.95368 7.96358 7.97043 7.98717 Alpha virt. eigenvalues -- 7.98813 7.99437 8.02050 8.03376 8.04223 Alpha virt. eigenvalues -- 8.05421 8.05773 8.07825 8.09388 8.13479 Alpha virt. eigenvalues -- 8.13554 8.14228 8.14662 8.17038 8.18684 Alpha virt. eigenvalues -- 8.19222 8.19410 8.22257 8.22419 8.23661 Alpha virt. eigenvalues -- 8.23785 8.26923 8.33798 8.36409 8.36616 Alpha virt. eigenvalues -- 8.38939 8.39643 8.40311 8.41328 8.41832 Alpha virt. eigenvalues -- 8.44968 8.45750 8.48039 8.48407 8.49447 Alpha virt. eigenvalues -- 8.49656 8.51446 8.51808 8.52169 8.52798 Alpha virt. eigenvalues -- 8.54323 8.57979 8.58880 8.58948 8.60551 Alpha virt. eigenvalues -- 8.60611 8.63798 8.66983 8.67667 8.71049 Alpha virt. eigenvalues -- 8.73462 8.79469 8.85583 8.85841 8.87867 Alpha virt. eigenvalues -- 8.89583 8.89820 8.90647 8.91555 8.91862 Alpha virt. eigenvalues -- 8.93681 8.96757 8.98165 8.98391 9.00652 Alpha virt. eigenvalues -- 9.01931 9.03652 9.05570 9.06081 9.07403 Alpha virt. eigenvalues -- 9.08930 9.13365 9.13561 9.13640 9.16689 Alpha virt. eigenvalues -- 9.17072 9.23299 9.31585 9.42941 9.43540 Alpha virt. eigenvalues -- 9.48848 9.67719 9.72897 9.73494 9.76996 Alpha virt. eigenvalues -- 9.79370 9.79482 9.81266 9.83837 9.84670 Alpha virt. eigenvalues -- 9.85348 9.88381 9.88650 9.88708 9.90422 Alpha virt. eigenvalues -- 9.91131 9.93494 9.94853 9.95271 10.12124 Alpha virt. eigenvalues -- 10.12588 10.13096 10.22540 10.22594 10.25982 Alpha virt. eigenvalues -- 10.27883 10.27923 10.32763 10.40835 10.42963 Alpha virt. eigenvalues -- 10.44893 10.45998 10.58317 10.58687 10.62320 Alpha virt. eigenvalues -- 10.62424 10.68567 10.71188 10.78012 11.01348 Alpha virt. eigenvalues -- 11.35792 11.35860 12.09022 12.29642 12.33122 Alpha virt. eigenvalues -- 12.33833 12.35110 12.35554 12.44272 13.29097 Alpha virt. eigenvalues -- 13.36606 13.36879 24.76574 28.76147 29.05415 Alpha virt. eigenvalues -- 29.09800 29.09988 29.14186 29.18872 38.10142 Alpha virt. eigenvalues -- 84.18525 148.14884 148.15320 148.15665 197.46190 Alpha virt. eigenvalues -- 451.22627 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929374 0.221937 -0.054307 -0.052066 -0.054257 0.236126 2 C 0.221937 4.663967 0.427573 0.434043 0.428206 -0.068808 3 H -0.054307 0.427573 0.636622 -0.022012 -0.012720 -0.003801 4 H -0.052066 0.434043 -0.022012 0.632863 -0.022160 0.002851 5 H -0.054257 0.428206 -0.012720 -0.022160 0.636002 -0.008511 6 C 0.236126 -0.068808 -0.003801 0.002851 -0.008511 4.638926 7 H -0.052705 0.003849 0.001053 0.006669 -0.000485 0.437212 8 H -0.051965 -0.005267 0.002835 0.001149 -0.000028 0.422331 9 H -0.055765 -0.009918 -0.000604 -0.000367 -0.000923 0.423541 10 C 0.238368 -0.069343 -0.008518 0.003206 -0.003653 -0.072663 11 H -0.051783 -0.005293 -0.000047 0.001170 0.002814 -0.008264 12 H -0.053716 0.003755 -0.000460 0.006774 0.001028 0.003970 13 H -0.055561 -0.009995 -0.000932 -0.000349 -0.000618 -0.004627 14 H 0.086183 -0.009795 0.003159 -0.002610 0.002971 -0.009789 15 S -0.050818 0.012154 0.001494 -0.000361 0.001492 0.004170 16 H 0.004383 -0.001069 0.000013 -0.000100 0.000011 0.000194 7 8 9 10 11 12 1 N -0.052705 -0.051965 -0.055765 0.238368 -0.051783 -0.053716 2 C 0.003849 -0.005267 -0.009918 -0.069343 -0.005293 0.003755 3 H 0.001053 0.002835 -0.000604 -0.008518 -0.000047 -0.000460 4 H 0.006669 0.001149 -0.000367 0.003206 0.001170 0.006774 5 H -0.000485 -0.000028 -0.000923 -0.003653 0.002814 0.001028 6 C 0.437212 0.422331 0.423541 -0.072663 -0.008264 0.003970 7 H 0.609553 -0.024177 -0.021201 0.004357 -0.000234 0.007902 8 H -0.024177 0.633336 -0.008121 -0.008358 -0.000928 -0.000254 9 H -0.021201 -0.008121 0.648017 -0.004614 -0.000027 0.001855 10 C 0.004357 -0.008358 -0.004614 4.636474 0.422207 0.436786 11 H -0.000234 -0.000928 -0.000027 0.422207 0.632785 -0.024030 12 H 0.007902 -0.000254 0.001855 0.436786 -0.024030 0.610469 13 H 0.001937 -0.000021 0.001353 0.422824 -0.008354 -0.020801 14 H -0.001665 0.002829 0.001077 -0.008495 0.002955 -0.001616 15 S -0.000114 0.001790 -0.000530 0.003902 0.001800 -0.000154 16 H 0.000071 0.000023 -0.000228 0.000166 0.000021 0.000067 13 14 15 16 1 N -0.055561 0.086183 -0.050818 0.004383 2 C -0.009995 -0.009795 0.012154 -0.001069 3 H -0.000932 0.003159 0.001494 0.000013 4 H -0.000349 -0.002610 -0.000361 -0.000100 5 H -0.000618 0.002971 0.001492 0.000011 6 C -0.004627 -0.009789 0.004170 0.000194 7 H 0.001937 -0.001665 -0.000114 0.000071 8 H -0.000021 0.002829 0.001790 0.000023 9 H 0.001353 0.001077 -0.000530 -0.000228 10 C 0.422824 -0.008495 0.003902 0.000166 11 H -0.008354 0.002955 0.001800 0.000021 12 H -0.020801 -0.001616 -0.000154 0.000067 13 H 0.647832 0.001398 -0.000567 -0.000223 14 H 0.001398 0.496118 0.294102 -0.003642 15 S -0.000567 0.294102 15.658391 0.343830 16 H -0.000223 -0.003642 0.343830 0.600168 Mulliken charges: 1 1 N -0.183429 2 C -0.015995 3 H 0.030652 4 H 0.011300 5 H 0.030829 6 C 0.007141 7 H 0.027977 8 H 0.034827 9 H 0.026454 10 C 0.007353 11 H 0.035206 12 H 0.028426 13 H 0.026706 14 H 0.146820 15 S -0.270582 16 H 0.056315 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183429 2 C 0.056786 6 C 0.096399 10 C 0.097691 15 S -0.067446 APT charges: 1 1 N -0.730215 2 C 0.320284 3 H -0.008952 4 H -0.080937 5 H -0.008906 6 C 0.325897 7 H -0.083738 8 H -0.007948 9 H -0.013125 10 C 0.325226 11 H -0.007864 12 H -0.083733 13 H -0.013073 14 H 0.361684 15 S -0.326754 16 H 0.032154 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730215 2 C 0.221489 6 C 0.221086 10 C 0.220555 15 S 0.067085 Electronic spatial extent (au): = 929.4598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6735 Y= -0.8315 Z= 0.0018 Tot= 2.7998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8850 YY= -39.8778 ZZ= -43.0008 XY= -2.7119 XZ= -0.0134 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6305 YY= 3.3768 ZZ= 0.2537 XY= -2.7119 XZ= -0.0134 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1574 YYY= -1.7385 ZZZ= -0.0265 XYY= 1.6766 XXY= -8.2628 XXZ= -0.1005 XZZ= -6.1628 YZZ= 0.0040 YYZ= -0.0086 XYZ= -0.0047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8368 YYYY= -220.3639 ZZZZ= -219.9081 XXXY= -48.2667 XXXZ= -0.4152 YYYX= -27.0191 YYYZ= -0.0197 ZZZX= -0.0540 ZZZY= -0.0156 XXYY= -179.4376 XXZZ= -198.1615 YYZZ= -74.1356 XXYZ= -0.0229 YYXZ= -0.0191 ZZXY= -8.6322 N-N= 2.356414851011D+02 E-N=-1.825770852891D+03 KE= 5.723939293208D+02 Exact polarizability: 90.692 0.787 74.234 0.027 0.004 75.397 Approx polarizability: 117.867 -0.312 106.405 -0.006 0.005 103.033 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000001140 -0.000000086 0.000066801 2 6 0.000000253 -0.000000467 -0.000024192 3 1 -0.000001109 0.000006305 -0.000005503 4 1 -0.000000176 0.000000108 -0.000006376 5 1 0.000001048 -0.000006252 -0.000005353 6 6 -0.000038313 -0.000041070 0.000046381 7 1 -0.000003877 -0.000002414 -0.000002243 8 1 -0.000005961 -0.000007022 0.000006794 9 1 -0.000004705 -0.000003803 0.000001313 10 6 0.000038730 0.000041352 0.000047187 11 1 0.000005794 0.000006878 0.000006770 12 1 0.000003744 0.000002267 -0.000002462 13 1 0.000004640 0.000004002 0.000001239 14 1 0.000016670 0.000002229 -0.000225366 15 16 -0.000015598 -0.000001844 0.000092503 16 1 -0.000000001 -0.000000184 0.000002507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225366 RMS 0.000039854 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 12 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6525734295 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6414851010 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.42D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 -0.000178 Rot= 1.000000 0.000001 -0.000009 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016610724 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68290348D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.36D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.74D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.63D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.89D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20063 -10.20062 -10.20061 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93967 Alpha occ. eigenvalues -- -0.72146 -0.72137 -0.71536 -0.60715 -0.48920 Alpha occ. eigenvalues -- -0.48373 -0.48348 -0.41745 -0.40990 -0.40927 Alpha occ. eigenvalues -- -0.38492 -0.37932 -0.37922 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05433 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08302 0.08845 0.08931 0.10095 Alpha virt. eigenvalues -- 0.10615 0.10811 0.11462 0.12243 0.12463 Alpha virt. eigenvalues -- 0.13903 0.14109 0.16267 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17496 0.18314 0.19543 0.19616 0.19752 Alpha virt. eigenvalues -- 0.19827 0.20387 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23231 0.24274 0.24861 0.25258 0.25611 Alpha virt. eigenvalues -- 0.26194 0.26525 0.26609 0.26633 0.27258 Alpha virt. eigenvalues -- 0.28086 0.28644 0.28727 0.28758 0.29515 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31212 0.32433 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34357 0.34399 0.35680 Alpha virt. eigenvalues -- 0.35799 0.36492 0.36866 0.37174 0.37340 Alpha virt. eigenvalues -- 0.38220 0.38887 0.38895 0.40233 0.41344 Alpha virt. eigenvalues -- 0.42184 0.42989 0.43034 0.44203 0.44653 Alpha virt. eigenvalues -- 0.44801 0.46072 0.46106 0.47095 0.47616 Alpha virt. eigenvalues -- 0.48049 0.48693 0.49199 0.49883 0.49891 Alpha virt. eigenvalues -- 0.50964 0.52643 0.53930 0.54637 0.55566 Alpha virt. eigenvalues -- 0.55780 0.56292 0.56870 0.57601 0.58190 Alpha virt. eigenvalues -- 0.59768 0.59861 0.60202 0.61201 0.63764 Alpha virt. eigenvalues -- 0.64393 0.64658 0.65126 0.67445 0.67577 Alpha virt. eigenvalues -- 0.67957 0.73410 0.73664 0.74547 0.75039 Alpha virt. eigenvalues -- 0.76833 0.78268 0.78685 0.79446 0.81232 Alpha virt. eigenvalues -- 0.81900 0.82916 0.83217 0.84265 0.87190 Alpha virt. eigenvalues -- 0.87711 0.88224 0.88338 0.88903 0.91485 Alpha virt. eigenvalues -- 0.92776 0.93335 0.93374 0.96488 0.97385 Alpha virt. eigenvalues -- 0.99214 0.99318 1.00746 1.01092 1.02728 Alpha virt. eigenvalues -- 1.03028 1.03984 1.04657 1.04831 1.05937 Alpha virt. eigenvalues -- 1.06617 1.08888 1.09449 1.09853 1.10504 Alpha virt. eigenvalues -- 1.11214 1.12299 1.12924 1.12993 1.14227 Alpha virt. eigenvalues -- 1.15963 1.16126 1.17708 1.18738 1.19124 Alpha virt. eigenvalues -- 1.21192 1.23618 1.23747 1.24712 1.24806 Alpha virt. eigenvalues -- 1.25461 1.26046 1.26635 1.29941 1.31673 Alpha virt. eigenvalues -- 1.32248 1.32289 1.32916 1.36152 1.37583 Alpha virt. eigenvalues -- 1.37912 1.38336 1.40561 1.42125 1.44171 Alpha virt. eigenvalues -- 1.44303 1.45693 1.45840 1.47260 1.47944 Alpha virt. eigenvalues -- 1.49402 1.49847 1.50245 1.56885 1.57541 Alpha virt. eigenvalues -- 1.58777 1.59964 1.60980 1.61369 1.65523 Alpha virt. eigenvalues -- 1.66225 1.67815 1.73397 1.75784 1.80066 Alpha virt. eigenvalues -- 1.80397 1.83668 1.84181 1.84482 1.88746 Alpha virt. eigenvalues -- 1.89350 1.89830 1.94994 1.98654 1.99050 Alpha virt. eigenvalues -- 2.00178 2.03426 2.04063 2.04275 2.05702 Alpha virt. eigenvalues -- 2.06760 2.07788 2.09474 2.09926 2.13871 Alpha virt. eigenvalues -- 2.14770 2.14964 2.16217 2.16579 2.17017 Alpha virt. eigenvalues -- 2.17847 2.20376 2.20838 2.22362 2.23571 Alpha virt. eigenvalues -- 2.24212 2.26022 2.26149 2.27479 2.29415 Alpha virt. eigenvalues -- 2.30027 2.31727 2.33494 2.34057 2.34464 Alpha virt. eigenvalues -- 2.37151 2.37919 2.38577 2.40561 2.42912 Alpha virt. eigenvalues -- 2.44029 2.47474 2.48432 2.51315 2.52765 Alpha virt. eigenvalues -- 2.52878 2.54422 2.54613 2.55213 2.56132 Alpha virt. eigenvalues -- 2.56750 2.57447 2.58674 2.60980 2.62250 Alpha virt. eigenvalues -- 2.66723 2.68347 2.68408 2.69343 2.70229 Alpha virt. eigenvalues -- 2.70560 2.71166 2.71277 2.73782 2.76914 Alpha virt. eigenvalues -- 2.77736 2.79548 2.81095 2.82287 2.83597 Alpha virt. eigenvalues -- 2.84481 2.87743 2.87786 2.87971 2.90068 Alpha virt. eigenvalues -- 2.90102 2.91940 2.92606 2.93074 2.94307 Alpha virt. eigenvalues -- 2.95728 2.96197 2.96566 2.99051 2.99441 Alpha virt. eigenvalues -- 3.01105 3.01561 3.02030 3.02797 3.04352 Alpha virt. eigenvalues -- 3.05428 3.06724 3.06952 3.07509 3.09827 Alpha virt. eigenvalues -- 3.12693 3.15593 3.16744 3.17847 3.18433 Alpha virt. eigenvalues -- 3.19478 3.20546 3.24701 3.25132 3.26736 Alpha virt. eigenvalues -- 3.27782 3.30964 3.31577 3.32634 3.33106 Alpha virt. eigenvalues -- 3.33119 3.35238 3.36235 3.38706 3.40099 Alpha virt. eigenvalues -- 3.40407 3.41796 3.44916 3.45146 3.46252 Alpha virt. eigenvalues -- 3.47145 3.49720 3.50216 3.55134 3.55156 Alpha virt. eigenvalues -- 3.55462 3.55703 3.58273 3.58981 3.62450 Alpha virt. eigenvalues -- 3.62710 3.66597 3.67282 3.67527 3.69626 Alpha virt. eigenvalues -- 3.74957 3.75173 3.76429 3.76772 3.81318 Alpha virt. eigenvalues -- 3.81737 3.82200 3.90698 3.90988 3.91057 Alpha virt. eigenvalues -- 3.95244 3.95851 3.96562 3.97037 3.98009 Alpha virt. eigenvalues -- 3.99936 4.01603 4.03031 4.03799 4.07601 Alpha virt. eigenvalues -- 4.09025 4.09059 4.14044 4.14170 4.20809 Alpha virt. eigenvalues -- 4.21631 4.24924 4.25789 4.29460 4.37154 Alpha virt. eigenvalues -- 4.42498 4.44113 4.48025 4.48634 4.53608 Alpha virt. eigenvalues -- 4.60476 4.81699 4.83105 4.90564 5.10903 Alpha virt. eigenvalues -- 5.11296 5.15634 5.18488 5.28545 5.28760 Alpha virt. eigenvalues -- 5.46268 5.46536 5.52491 5.52593 5.57483 Alpha virt. eigenvalues -- 5.58760 5.69124 5.69296 5.72532 5.73118 Alpha virt. eigenvalues -- 5.76936 5.77429 5.77869 5.77892 5.79577 Alpha virt. eigenvalues -- 5.81838 5.82349 5.83426 5.83595 5.84070 Alpha virt. eigenvalues -- 5.85787 5.87535 5.90524 5.90758 5.90789 Alpha virt. eigenvalues -- 5.92851 5.93017 5.93317 5.94361 5.95074 Alpha virt. eigenvalues -- 5.99751 5.99867 6.05268 6.05753 6.06081 Alpha virt. eigenvalues -- 6.06553 6.06677 6.13362 6.14359 6.17230 Alpha virt. eigenvalues -- 6.21288 6.23109 6.23767 6.23805 6.26410 Alpha virt. eigenvalues -- 6.27001 6.28010 6.30292 6.30618 6.32309 Alpha virt. eigenvalues -- 6.33590 6.35479 6.35611 6.36747 6.38188 Alpha virt. eigenvalues -- 6.38689 6.39206 6.43320 6.45976 6.46664 Alpha virt. eigenvalues -- 6.47617 6.47970 6.50206 6.51084 6.52332 Alpha virt. eigenvalues -- 6.55402 6.55850 6.59817 6.64595 6.65310 Alpha virt. eigenvalues -- 6.68607 6.68782 6.69603 6.70375 6.75018 Alpha virt. eigenvalues -- 6.75453 6.76644 6.80019 6.80529 6.82731 Alpha virt. eigenvalues -- 6.83091 6.85125 6.87529 6.88082 6.94214 Alpha virt. eigenvalues -- 6.99928 7.01232 7.01802 7.05744 7.06115 Alpha virt. eigenvalues -- 7.08623 7.16539 7.17492 7.22103 7.24502 Alpha virt. eigenvalues -- 7.25728 7.36568 7.37069 7.37432 7.38085 Alpha virt. eigenvalues -- 7.39767 7.40166 7.40295 7.42400 7.43578 Alpha virt. eigenvalues -- 7.43964 7.48361 7.48553 7.48645 7.49872 Alpha virt. eigenvalues -- 7.50132 7.50427 7.50545 7.57263 7.57353 Alpha virt. eigenvalues -- 7.63411 7.66416 7.66646 7.68746 7.72619 Alpha virt. eigenvalues -- 7.73434 7.73954 7.75609 7.78256 7.80065 Alpha virt. eigenvalues -- 7.80338 7.81588 7.82462 7.84992 7.86047 Alpha virt. eigenvalues -- 7.86185 7.95368 7.96358 7.97043 7.98717 Alpha virt. eigenvalues -- 7.98813 7.99437 8.02050 8.03376 8.04223 Alpha virt. eigenvalues -- 8.05421 8.05773 8.07825 8.09388 8.13479 Alpha virt. eigenvalues -- 8.13554 8.14228 8.14662 8.17038 8.18684 Alpha virt. eigenvalues -- 8.19222 8.19410 8.22257 8.22419 8.23661 Alpha virt. eigenvalues -- 8.23785 8.26923 8.33798 8.36409 8.36616 Alpha virt. eigenvalues -- 8.38939 8.39643 8.40311 8.41328 8.41832 Alpha virt. eigenvalues -- 8.44968 8.45750 8.48039 8.48407 8.49447 Alpha virt. eigenvalues -- 8.49656 8.51446 8.51808 8.52169 8.52798 Alpha virt. eigenvalues -- 8.54323 8.57979 8.58880 8.58948 8.60551 Alpha virt. eigenvalues -- 8.60611 8.63798 8.66983 8.67667 8.71049 Alpha virt. eigenvalues -- 8.73462 8.79469 8.85583 8.85841 8.87867 Alpha virt. eigenvalues -- 8.89583 8.89820 8.90647 8.91555 8.91862 Alpha virt. eigenvalues -- 8.93681 8.96757 8.98165 8.98391 9.00652 Alpha virt. eigenvalues -- 9.01931 9.03652 9.05570 9.06081 9.07403 Alpha virt. eigenvalues -- 9.08930 9.13365 9.13561 9.13640 9.16689 Alpha virt. eigenvalues -- 9.17072 9.23299 9.31585 9.42941 9.43540 Alpha virt. eigenvalues -- 9.48848 9.67719 9.72897 9.73494 9.76996 Alpha virt. eigenvalues -- 9.79370 9.79482 9.81266 9.83837 9.84670 Alpha virt. eigenvalues -- 9.85348 9.88381 9.88650 9.88708 9.90422 Alpha virt. eigenvalues -- 9.91131 9.93494 9.94853 9.95271 10.12124 Alpha virt. eigenvalues -- 10.12588 10.13096 10.22540 10.22594 10.25982 Alpha virt. eigenvalues -- 10.27883 10.27923 10.32763 10.40835 10.42963 Alpha virt. eigenvalues -- 10.44893 10.45998 10.58317 10.58687 10.62320 Alpha virt. eigenvalues -- 10.62424 10.68567 10.71188 10.78012 11.01348 Alpha virt. eigenvalues -- 11.35792 11.35860 12.09022 12.29642 12.33122 Alpha virt. eigenvalues -- 12.33833 12.35110 12.35554 12.44272 13.29097 Alpha virt. eigenvalues -- 13.36606 13.36879 24.76574 28.76147 29.05415 Alpha virt. eigenvalues -- 29.09800 29.09988 29.14186 29.18872 38.10142 Alpha virt. eigenvalues -- 84.18525 148.14884 148.15320 148.15665 197.46190 Alpha virt. eigenvalues -- 451.22627 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929374 0.221937 -0.054257 -0.052066 -0.054307 0.238368 2 C 0.221937 4.663967 0.428206 0.434043 0.427573 -0.069343 3 H -0.054257 0.428206 0.636002 -0.022160 -0.012720 -0.003653 4 H -0.052066 0.434043 -0.022160 0.632863 -0.022012 0.003206 5 H -0.054307 0.427573 -0.012720 -0.022012 0.636622 -0.008518 6 C 0.238368 -0.069343 -0.003653 0.003206 -0.008518 4.636474 7 H -0.053716 0.003755 0.001028 0.006774 -0.000460 0.436786 8 H -0.051783 -0.005293 0.002814 0.001170 -0.000047 0.422207 9 H -0.055561 -0.009995 -0.000618 -0.000349 -0.000932 0.422824 10 C 0.236126 -0.068808 -0.008511 0.002851 -0.003801 -0.072663 11 H -0.051965 -0.005267 -0.000028 0.001149 0.002835 -0.008358 12 H -0.052705 0.003849 -0.000485 0.006669 0.001053 0.004357 13 H -0.055765 -0.009918 -0.000923 -0.000367 -0.000604 -0.004614 14 H 0.086183 -0.009795 0.002971 -0.002610 0.003159 -0.008495 15 S -0.050818 0.012154 0.001492 -0.000361 0.001494 0.003902 16 H 0.004383 -0.001069 0.000011 -0.000100 0.000013 0.000166 7 8 9 10 11 12 1 N -0.053716 -0.051783 -0.055561 0.236126 -0.051965 -0.052705 2 C 0.003755 -0.005293 -0.009995 -0.068808 -0.005267 0.003849 3 H 0.001028 0.002814 -0.000618 -0.008511 -0.000028 -0.000485 4 H 0.006774 0.001170 -0.000349 0.002851 0.001149 0.006669 5 H -0.000460 -0.000047 -0.000932 -0.003801 0.002835 0.001053 6 C 0.436786 0.422207 0.422824 -0.072663 -0.008358 0.004357 7 H 0.610469 -0.024030 -0.020801 0.003970 -0.000254 0.007902 8 H -0.024030 0.632785 -0.008354 -0.008264 -0.000928 -0.000234 9 H -0.020801 -0.008354 0.647832 -0.004627 -0.000021 0.001937 10 C 0.003970 -0.008264 -0.004627 4.638926 0.422331 0.437212 11 H -0.000254 -0.000928 -0.000021 0.422331 0.633336 -0.024177 12 H 0.007902 -0.000234 0.001937 0.437212 -0.024177 0.609553 13 H 0.001855 -0.000027 0.001353 0.423541 -0.008121 -0.021201 14 H -0.001616 0.002955 0.001398 -0.009789 0.002829 -0.001665 15 S -0.000154 0.001800 -0.000567 0.004170 0.001790 -0.000114 16 H 0.000067 0.000021 -0.000223 0.000194 0.000023 0.000071 13 14 15 16 1 N -0.055765 0.086183 -0.050818 0.004383 2 C -0.009918 -0.009795 0.012154 -0.001069 3 H -0.000923 0.002971 0.001492 0.000011 4 H -0.000367 -0.002610 -0.000361 -0.000100 5 H -0.000604 0.003159 0.001494 0.000013 6 C -0.004614 -0.008495 0.003902 0.000166 7 H 0.001855 -0.001616 -0.000154 0.000067 8 H -0.000027 0.002955 0.001800 0.000021 9 H 0.001353 0.001398 -0.000567 -0.000223 10 C 0.423541 -0.009789 0.004170 0.000194 11 H -0.008121 0.002829 0.001790 0.000023 12 H -0.021201 -0.001665 -0.000114 0.000071 13 H 0.648017 0.001077 -0.000530 -0.000228 14 H 0.001077 0.496118 0.294102 -0.003642 15 S -0.000530 0.294102 15.658391 0.343830 16 H -0.000228 -0.003642 0.343830 0.600168 Mulliken charges: 1 1 N -0.183429 2 C -0.015995 3 H 0.030829 4 H 0.011300 5 H 0.030652 6 C 0.007353 7 H 0.028426 8 H 0.035206 9 H 0.026706 10 C 0.007141 11 H 0.034827 12 H 0.027977 13 H 0.026454 14 H 0.146820 15 S -0.270582 16 H 0.056315 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183429 2 C 0.056786 6 C 0.097691 10 C 0.096399 15 S -0.067446 APT charges: 1 1 N -0.730215 2 C 0.320284 3 H -0.008906 4 H -0.080937 5 H -0.008952 6 C 0.325226 7 H -0.083733 8 H -0.007864 9 H -0.013073 10 C 0.325897 11 H -0.007948 12 H -0.083738 13 H -0.013125 14 H 0.361684 15 S -0.326754 16 H 0.032154 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730215 2 C 0.221489 6 C 0.220555 10 C 0.221086 15 S 0.067085 Electronic spatial extent (au): = 929.4598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6735 Y= -0.8315 Z= -0.0018 Tot= 2.7998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8850 YY= -39.8778 ZZ= -43.0008 XY= -2.7119 XZ= 0.0134 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6305 YY= 3.3768 ZZ= 0.2537 XY= -2.7119 XZ= 0.0134 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1574 YYY= -1.7385 ZZZ= 0.0265 XYY= 1.6766 XXY= -8.2628 XXZ= 0.1005 XZZ= -6.1628 YZZ= 0.0040 YYZ= 0.0086 XYZ= 0.0047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8368 YYYY= -220.3639 ZZZZ= -219.9081 XXXY= -48.2667 XXXZ= 0.4152 YYYX= -27.0191 YYYZ= 0.0197 ZZZX= 0.0540 ZZZY= 0.0156 XXYY= -179.4376 XXZZ= -198.1615 YYZZ= -74.1356 XXYZ= 0.0229 YYXZ= 0.0191 ZZXY= -8.6322 N-N= 2.356414851010D+02 E-N=-1.825770852891D+03 KE= 5.723939293205D+02 Exact polarizability: 90.692 0.787 74.234 -0.027 -0.004 75.397 Approx polarizability: 117.867 -0.312 106.405 0.006 -0.005 103.033 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000001140 -0.000000086 -0.000066801 2 6 0.000000253 -0.000000467 0.000024192 3 1 0.000001048 -0.000006252 0.000005353 4 1 -0.000000176 0.000000108 0.000006376 5 1 -0.000001109 0.000006305 0.000005503 6 6 0.000038730 0.000041352 -0.000047187 7 1 0.000003744 0.000002267 0.000002462 8 1 0.000005794 0.000006878 -0.000006770 9 1 0.000004640 0.000004002 -0.000001239 10 6 -0.000038313 -0.000041070 -0.000046381 11 1 -0.000005961 -0.000007022 -0.000006794 12 1 -0.000003877 -0.000002414 0.000002243 13 1 -0.000004705 -0.000003803 -0.000001313 14 1 0.000016670 0.000002229 0.000225366 15 16 -0.000015598 -0.000001844 -0.000092503 16 1 -0.000000001 -0.000000184 -0.000002507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225366 RMS 0.000039854 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 12 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.5429214161 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.5318333708 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.46D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.93D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= -0.000071 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016608265 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.67787359D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.60D-09 9.77D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.62D-12 3.41D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.90D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83002 -14.33180 -10.20074 -10.20073 -10.20072 Alpha occ. eigenvalues -- -7.91255 -5.87539 -5.87232 -5.86762 -0.93881 Alpha occ. eigenvalues -- -0.72123 -0.72114 -0.71523 -0.60725 -0.48887 Alpha occ. eigenvalues -- -0.48340 -0.48314 -0.41734 -0.40992 -0.40929 Alpha occ. eigenvalues -- -0.38506 -0.37922 -0.37912 -0.34580 -0.24260 Alpha occ. eigenvalues -- -0.23663 Alpha virt. eigenvalues -- -0.01286 0.01028 0.01500 0.01696 0.03144 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05418 0.05918 Alpha virt. eigenvalues -- 0.06219 0.08302 0.08847 0.08929 0.10102 Alpha virt. eigenvalues -- 0.10613 0.10812 0.11462 0.12236 0.12461 Alpha virt. eigenvalues -- 0.13902 0.14105 0.16266 0.16632 0.16930 Alpha virt. eigenvalues -- 0.17485 0.18313 0.19538 0.19603 0.19743 Alpha virt. eigenvalues -- 0.19822 0.20378 0.20964 0.21970 0.22759 Alpha virt. eigenvalues -- 0.23222 0.24278 0.24865 0.25246 0.25611 Alpha virt. eigenvalues -- 0.26190 0.26516 0.26596 0.26613 0.27255 Alpha virt. eigenvalues -- 0.28080 0.28646 0.28717 0.28755 0.29512 Alpha virt. eigenvalues -- 0.29676 0.30070 0.31208 0.32423 0.32912 Alpha virt. eigenvalues -- 0.33394 0.33617 0.34347 0.34375 0.35665 Alpha virt. eigenvalues -- 0.35795 0.36474 0.36861 0.37155 0.37332 Alpha virt. eigenvalues -- 0.38213 0.38888 0.38889 0.40220 0.41334 Alpha virt. eigenvalues -- 0.42164 0.42981 0.43023 0.44190 0.44649 Alpha virt. eigenvalues -- 0.44805 0.46070 0.46094 0.47076 0.47595 Alpha virt. eigenvalues -- 0.48030 0.48693 0.49191 0.49880 0.49885 Alpha virt. eigenvalues -- 0.50967 0.52636 0.53939 0.54638 0.55572 Alpha virt. eigenvalues -- 0.55772 0.56285 0.56876 0.57586 0.58202 Alpha virt. eigenvalues -- 0.59735 0.59827 0.60195 0.61204 0.63767 Alpha virt. eigenvalues -- 0.64413 0.64626 0.65118 0.67415 0.67579 Alpha virt. eigenvalues -- 0.67958 0.73419 0.73679 0.74533 0.75019 Alpha virt. eigenvalues -- 0.76833 0.78276 0.78646 0.79438 0.81225 Alpha virt. eigenvalues -- 0.81901 0.82904 0.83201 0.84260 0.87179 Alpha virt. eigenvalues -- 0.87699 0.88262 0.88325 0.88890 0.91475 Alpha virt. eigenvalues -- 0.92757 0.93286 0.93354 0.96459 0.97376 Alpha virt. eigenvalues -- 0.99206 0.99283 1.00747 1.01079 1.02697 Alpha virt. eigenvalues -- 1.03015 1.03966 1.04624 1.04808 1.05895 Alpha virt. eigenvalues -- 1.06587 1.08890 1.09437 1.09847 1.10491 Alpha virt. eigenvalues -- 1.11186 1.12284 1.12913 1.12979 1.14225 Alpha virt. eigenvalues -- 1.15950 1.16114 1.17705 1.18753 1.19121 Alpha virt. eigenvalues -- 1.21199 1.23626 1.23740 1.24700 1.24774 Alpha virt. eigenvalues -- 1.25434 1.26041 1.26620 1.29931 1.31668 Alpha virt. eigenvalues -- 1.32265 1.32272 1.32905 1.36177 1.37473 Alpha virt. eigenvalues -- 1.37884 1.38309 1.40551 1.42074 1.44159 Alpha virt. eigenvalues -- 1.44293 1.45712 1.45827 1.47265 1.47903 Alpha virt. eigenvalues -- 1.49395 1.49832 1.50245 1.56862 1.57534 Alpha virt. eigenvalues -- 1.58730 1.59912 1.60909 1.61313 1.65516 Alpha virt. eigenvalues -- 1.66202 1.67789 1.73412 1.75811 1.79965 Alpha virt. eigenvalues -- 1.80302 1.83632 1.84148 1.84449 1.88711 Alpha virt. eigenvalues -- 1.89338 1.89806 1.94963 1.98617 1.99007 Alpha virt. eigenvalues -- 2.00140 2.03414 2.04033 2.04264 2.05654 Alpha virt. eigenvalues -- 2.06705 2.07724 2.09441 2.09891 2.13814 Alpha virt. eigenvalues -- 2.14768 2.14953 2.16182 2.16528 2.17005 Alpha virt. eigenvalues -- 2.17793 2.20349 2.20817 2.22342 2.23522 Alpha virt. eigenvalues -- 2.24219 2.26068 2.26092 2.27435 2.29407 Alpha virt. eigenvalues -- 2.30009 2.31695 2.33464 2.34072 2.34438 Alpha virt. eigenvalues -- 2.37132 2.37863 2.38508 2.40526 2.42902 Alpha virt. eigenvalues -- 2.43899 2.47449 2.48407 2.51236 2.52671 Alpha virt. eigenvalues -- 2.52770 2.54434 2.54604 2.55193 2.56070 Alpha virt. eigenvalues -- 2.56720 2.57384 2.58652 2.60939 2.62206 Alpha virt. eigenvalues -- 2.66603 2.68316 2.68344 2.69367 2.70157 Alpha virt. eigenvalues -- 2.70560 2.71171 2.71221 2.73779 2.76904 Alpha virt. eigenvalues -- 2.77698 2.79508 2.81090 2.82274 2.83550 Alpha virt. eigenvalues -- 2.84418 2.87737 2.87751 2.87943 2.90060 Alpha virt. eigenvalues -- 2.90074 2.91897 2.92556 2.93061 2.94267 Alpha virt. eigenvalues -- 2.95659 2.96152 2.96452 2.99007 2.99383 Alpha virt. eigenvalues -- 3.01048 3.01508 3.01964 3.02730 3.04335 Alpha virt. eigenvalues -- 3.05428 3.06666 3.06934 3.07507 3.09817 Alpha virt. eigenvalues -- 3.12699 3.15525 3.16681 3.17792 3.18424 Alpha virt. eigenvalues -- 3.19434 3.20551 3.24639 3.25121 3.26724 Alpha virt. eigenvalues -- 3.27782 3.30952 3.31511 3.32499 3.32965 Alpha virt. eigenvalues -- 3.33040 3.35219 3.36182 3.38696 3.40037 Alpha virt. eigenvalues -- 3.40277 3.41725 3.44875 3.45039 3.46179 Alpha virt. eigenvalues -- 3.47103 3.49657 3.50158 3.55101 3.55119 Alpha virt. eigenvalues -- 3.55552 3.55744 3.58209 3.58937 3.62400 Alpha virt. eigenvalues -- 3.62634 3.66466 3.67280 3.67369 3.69569 Alpha virt. eigenvalues -- 3.74873 3.75073 3.76295 3.76707 3.81247 Alpha virt. eigenvalues -- 3.81601 3.82044 3.90652 3.90992 3.91052 Alpha virt. eigenvalues -- 3.95214 3.95864 3.96542 3.96995 3.97824 Alpha virt. eigenvalues -- 3.99810 4.01470 4.02876 4.03641 4.07535 Alpha virt. eigenvalues -- 4.08919 4.09036 4.13982 4.14093 4.21113 Alpha virt. eigenvalues -- 4.21434 4.24711 4.25601 4.29489 4.37116 Alpha virt. eigenvalues -- 4.42490 4.44080 4.47890 4.48466 4.53426 Alpha virt. eigenvalues -- 4.60414 4.81702 4.83091 4.90566 5.10592 Alpha virt. eigenvalues -- 5.10999 5.15502 5.18232 5.28465 5.28672 Alpha virt. eigenvalues -- 5.46174 5.46446 5.52420 5.52518 5.57408 Alpha virt. eigenvalues -- 5.58675 5.69060 5.69227 5.72553 5.72985 Alpha virt. eigenvalues -- 5.76927 5.77333 5.77680 5.77812 5.79497 Alpha virt. eigenvalues -- 5.81844 5.82266 5.83355 5.83524 5.84068 Alpha virt. eigenvalues -- 5.85766 5.87517 5.90429 5.90659 5.90686 Alpha virt. eigenvalues -- 5.92781 5.92857 5.93227 5.94358 5.94976 Alpha virt. eigenvalues -- 5.99588 5.99707 6.05175 6.05643 6.05985 Alpha virt. eigenvalues -- 6.06458 6.06572 6.13358 6.14336 6.17201 Alpha virt. eigenvalues -- 6.21294 6.23054 6.23620 6.23660 6.26407 Alpha virt. eigenvalues -- 6.26904 6.27962 6.30262 6.30625 6.32311 Alpha virt. eigenvalues -- 6.33465 6.35419 6.35559 6.36736 6.38141 Alpha virt. eigenvalues -- 6.38729 6.39184 6.43165 6.45933 6.46589 Alpha virt. eigenvalues -- 6.47591 6.47948 6.50158 6.50888 6.52276 Alpha virt. eigenvalues -- 6.55452 6.55714 6.59806 6.64624 6.65321 Alpha virt. eigenvalues -- 6.68472 6.68650 6.69553 6.70285 6.74974 Alpha virt. eigenvalues -- 6.75340 6.76585 6.79841 6.80496 6.82600 Alpha virt. eigenvalues -- 6.82957 6.85113 6.87480 6.87920 6.94192 Alpha virt. eigenvalues -- 6.99868 7.01082 7.01680 7.05671 7.06155 Alpha virt. eigenvalues -- 7.08500 7.16203 7.17409 7.22039 7.24399 Alpha virt. eigenvalues -- 7.25664 7.36442 7.36968 7.37342 7.37990 Alpha virt. eigenvalues -- 7.39653 7.40039 7.40160 7.42298 7.43460 Alpha virt. eigenvalues -- 7.43844 7.48220 7.48429 7.48499 7.49862 Alpha virt. eigenvalues -- 7.50040 7.50361 7.50489 7.57180 7.57260 Alpha virt. eigenvalues -- 7.63384 7.66205 7.66419 7.68617 7.72594 Alpha virt. eigenvalues -- 7.73348 7.73870 7.75581 7.78236 7.79995 Alpha virt. eigenvalues -- 7.80261 7.81482 7.82339 7.84934 7.85959 Alpha virt. eigenvalues -- 7.86097 7.95267 7.96271 7.97035 7.98693 Alpha virt. eigenvalues -- 7.98799 7.99382 8.01980 8.03268 8.04103 Alpha virt. eigenvalues -- 8.05376 8.05565 8.07603 8.09163 8.13361 Alpha virt. eigenvalues -- 8.13429 8.14180 8.14473 8.16981 8.18596 Alpha virt. eigenvalues -- 8.19203 8.19245 8.22142 8.22380 8.23524 Alpha virt. eigenvalues -- 8.23763 8.26830 8.33675 8.36306 8.36475 Alpha virt. eigenvalues -- 8.38880 8.39557 8.40220 8.41321 8.41812 Alpha virt. eigenvalues -- 8.44914 8.45691 8.47975 8.48373 8.49416 Alpha virt. eigenvalues -- 8.49625 8.51394 8.51748 8.52165 8.52737 Alpha virt. eigenvalues -- 8.54246 8.58003 8.58793 8.58846 8.60361 Alpha virt. eigenvalues -- 8.60437 8.63756 8.66927 8.67610 8.70877 Alpha virt. eigenvalues -- 8.73410 8.79398 8.85498 8.85846 8.87793 Alpha virt. eigenvalues -- 8.89546 8.89774 8.90614 8.91481 8.91615 Alpha virt. eigenvalues -- 8.93666 8.96698 8.98118 8.98367 9.00566 Alpha virt. eigenvalues -- 9.01792 9.03490 9.05485 9.05971 9.07255 Alpha virt. eigenvalues -- 9.08780 9.13127 9.13393 9.13448 9.16477 Alpha virt. eigenvalues -- 9.16854 9.23323 9.31149 9.42494 9.43096 Alpha virt. eigenvalues -- 9.48504 9.67589 9.72853 9.73471 9.76961 Alpha virt. eigenvalues -- 9.79340 9.79458 9.81200 9.83793 9.84581 Alpha virt. eigenvalues -- 9.85274 9.88337 9.88594 9.88644 9.90378 Alpha virt. eigenvalues -- 9.91082 9.93463 9.94788 9.95211 10.12118 Alpha virt. eigenvalues -- 10.12450 10.13074 10.22305 10.22360 10.25782 Alpha virt. eigenvalues -- 10.27548 10.27606 10.32908 10.40724 10.42792 Alpha virt. eigenvalues -- 10.44699 10.45812 10.57915 10.58301 10.62231 Alpha virt. eigenvalues -- 10.62341 10.68064 10.71154 10.77910 11.00418 Alpha virt. eigenvalues -- 11.34829 11.34895 12.09021 12.29446 12.32894 Alpha virt. eigenvalues -- 12.33554 12.34966 12.35414 12.43906 13.28907 Alpha virt. eigenvalues -- 13.36519 13.36796 24.76597 28.76155 29.05237 Alpha virt. eigenvalues -- 29.09634 29.09825 29.14181 29.18856 38.09637 Alpha virt. eigenvalues -- 84.18548 148.14666 148.15156 148.15505 197.45587 Alpha virt. eigenvalues -- 451.22657 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.925781 0.222386 -0.054043 -0.051806 -0.054043 0.237728 2 C 0.222386 4.663639 0.427774 0.433859 0.427774 -0.068957 3 H -0.054043 0.427774 0.636101 -0.022096 -0.012880 -0.003646 4 H -0.051806 0.433859 -0.022096 0.632689 -0.022096 0.002982 5 H -0.054043 0.427774 -0.012880 -0.022096 0.636101 -0.008445 6 C 0.237728 -0.068957 -0.003646 0.002982 -0.008445 4.637375 7 H -0.052986 0.003721 0.001037 0.006672 -0.000464 0.436818 8 H -0.051601 -0.005181 0.002836 0.001168 -0.000027 0.422122 9 H -0.055377 -0.009878 -0.000600 -0.000349 -0.000919 0.422996 10 C 0.237728 -0.068957 -0.008445 0.002982 -0.003646 -0.072551 11 H -0.051601 -0.005181 -0.000027 0.001168 0.002836 -0.008243 12 H -0.052986 0.003721 -0.000464 0.006672 0.001037 0.004111 13 H -0.055377 -0.009878 -0.000919 -0.000349 -0.000600 -0.004525 14 H 0.086594 -0.009934 0.003048 -0.002600 0.003048 -0.009258 15 S -0.050888 0.012207 0.001492 -0.000358 0.001492 0.004085 16 H 0.004398 -0.001068 0.000013 -0.000100 0.000013 0.000179 7 8 9 10 11 12 1 N -0.052986 -0.051601 -0.055377 0.237728 -0.051601 -0.052986 2 C 0.003721 -0.005181 -0.009878 -0.068957 -0.005181 0.003721 3 H 0.001037 0.002836 -0.000600 -0.008445 -0.000027 -0.000464 4 H 0.006672 0.001168 -0.000349 0.002982 0.001168 0.006672 5 H -0.000464 -0.000027 -0.000919 -0.003646 0.002836 0.001037 6 C 0.436818 0.422122 0.422996 -0.072551 -0.008243 0.004111 7 H 0.609986 -0.024089 -0.021010 0.004111 -0.000234 0.007853 8 H -0.024089 0.632860 -0.008404 -0.008243 -0.000921 -0.000234 9 H -0.021010 -0.008404 0.647728 -0.004525 -0.000018 0.001891 10 C 0.004111 -0.008243 -0.004525 4.637375 0.422122 0.436818 11 H -0.000234 -0.000921 -0.000018 0.422122 0.632860 -0.024089 12 H 0.007853 -0.000234 0.001891 0.436818 -0.024089 0.609986 13 H 0.001891 -0.000018 0.001369 0.422996 -0.008404 -0.021010 14 H -0.001622 0.002885 0.001235 -0.009258 0.002885 -0.001622 15 S -0.000137 0.001781 -0.000556 0.004085 0.001781 -0.000137 16 H 0.000068 0.000020 -0.000224 0.000179 0.000020 0.000068 13 14 15 16 1 N -0.055377 0.086594 -0.050888 0.004398 2 C -0.009878 -0.009934 0.012207 -0.001068 3 H -0.000919 0.003048 0.001492 0.000013 4 H -0.000349 -0.002600 -0.000358 -0.000100 5 H -0.000600 0.003048 0.001492 0.000013 6 C -0.004525 -0.009258 0.004085 0.000179 7 H 0.001891 -0.001622 -0.000137 0.000068 8 H -0.000018 0.002885 0.001781 0.000020 9 H 0.001369 0.001235 -0.000556 -0.000224 10 C 0.422996 -0.009258 0.004085 0.000179 11 H -0.008404 0.002885 0.001781 0.000020 12 H -0.021010 -0.001622 -0.000137 0.000068 13 H 0.647728 0.001235 -0.000556 -0.000224 14 H 0.001235 0.496325 0.293920 -0.003677 15 S -0.000556 0.293920 15.658775 0.343875 16 H -0.000224 -0.003677 0.343875 0.600237 Mulliken charges: 1 1 N -0.183907 2 C -0.016045 3 H 0.030819 4 H 0.011563 5 H 0.030819 6 C 0.007229 7 H 0.028384 8 H 0.035045 9 H 0.026641 10 C 0.007229 11 H 0.035045 12 H 0.028384 13 H 0.026641 14 H 0.146796 15 S -0.270863 16 H 0.056222 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183907 2 C 0.057155 6 C 0.097298 10 C 0.097298 15 S -0.067845 APT charges: 1 1 N -0.727436 2 C 0.318911 3 H -0.008865 4 H -0.080612 5 H -0.008865 6 C 0.324166 7 H -0.083414 8 H -0.007845 9 H -0.013034 10 C 0.324166 11 H -0.007845 12 H -0.083414 13 H -0.013034 14 H 0.362386 15 S -0.327357 16 H 0.032091 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.727436 2 C 0.220569 6 C 0.219873 10 C 0.219873 15 S 0.067119 Electronic spatial extent (au): = 929.8729 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6847 Y= -0.8317 Z= 0.0000 Tot= 2.8106 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8829 YY= -39.8679 ZZ= -42.9912 XY= -2.7122 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6356 YY= 3.3794 ZZ= 0.2562 XY= -2.7122 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.2537 YYY= -1.7342 ZZZ= 0.0000 XYY= 1.6575 XXY= -8.2668 XXZ= 0.0000 XZZ= -6.1821 YZZ= -0.0043 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8615 YYYY= -220.5794 ZZZZ= -220.1233 XXXY= -48.2739 XXXZ= 0.0000 YYYX= -27.0250 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.4768 XXZZ= -198.2012 YYZZ= -74.2060 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6245 N-N= 2.355318333708D+02 E-N=-1.825549701026D+03 KE= 5.723854070590D+02 Exact polarizability: 90.691 0.788 74.274 0.000 0.000 75.441 Approx polarizability: 117.859 -0.312 106.463 0.000 0.000 103.094 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000612791 0.000002207 0.000000000 2 6 0.000139013 -0.000807132 0.000000000 3 1 0.000026189 -0.000079418 -0.000000200 4 1 0.000010695 -0.000030557 0.000000000 5 1 0.000026189 -0.000079418 0.000000200 6 6 0.000139464 0.000402669 -0.000696825 7 1 0.000010814 0.000015372 -0.000026376 8 1 0.000026354 0.000039210 -0.000068780 9 1 0.000026179 0.000039845 -0.000068740 10 6 0.000139464 0.000402669 0.000696825 11 1 0.000026354 0.000039210 0.000068780 12 1 0.000010814 0.000015372 0.000026376 13 1 0.000026179 0.000039845 0.000068740 14 1 0.000006924 -0.000002019 0.000000000 15 16 0.000000500 0.000002656 0.000000000 16 1 -0.000002343 -0.000000512 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000807132 RMS 0.000224803 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 13 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.7628157515 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.7517272032 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.37D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.88D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000071 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016608241 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.69449610D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.00D+00 6.38D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.60D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.72D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.63D-12 3.43D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.90D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83028 -14.33138 -10.20052 -10.20051 -10.20050 Alpha occ. eigenvalues -- -7.91281 -5.87566 -5.87258 -5.86788 -0.94054 Alpha occ. eigenvalues -- -0.72169 -0.72160 -0.71550 -0.60706 -0.48953 Alpha occ. eigenvalues -- -0.48407 -0.48381 -0.41756 -0.40988 -0.40926 Alpha occ. eigenvalues -- -0.38477 -0.37942 -0.37932 -0.34600 -0.24282 Alpha occ. eigenvalues -- -0.23651 Alpha virt. eigenvalues -- -0.01289 0.01024 0.01502 0.01700 0.03130 Alpha virt. eigenvalues -- 0.04157 0.04406 0.04800 0.05447 0.05915 Alpha virt. eigenvalues -- 0.06215 0.08302 0.08846 0.08931 0.10089 Alpha virt. eigenvalues -- 0.10617 0.10811 0.11461 0.12250 0.12466 Alpha virt. eigenvalues -- 0.13903 0.14113 0.16268 0.16646 0.16938 Alpha virt. eigenvalues -- 0.17507 0.18314 0.19547 0.19628 0.19762 Alpha virt. eigenvalues -- 0.19832 0.20397 0.20978 0.22010 0.22772 Alpha virt. eigenvalues -- 0.23239 0.24269 0.24856 0.25269 0.25610 Alpha virt. eigenvalues -- 0.26198 0.26533 0.26627 0.26650 0.27259 Alpha virt. eigenvalues -- 0.28091 0.28642 0.28737 0.28761 0.29519 Alpha virt. eigenvalues -- 0.29700 0.30089 0.31215 0.32443 0.32925 Alpha virt. eigenvalues -- 0.33407 0.33634 0.34370 0.34418 0.35696 Alpha virt. eigenvalues -- 0.35802 0.36509 0.36872 0.37194 0.37348 Alpha virt. eigenvalues -- 0.38228 0.38888 0.38900 0.40246 0.41355 Alpha virt. eigenvalues -- 0.42203 0.42995 0.43046 0.44216 0.44658 Alpha virt. eigenvalues -- 0.44797 0.46080 0.46111 0.47114 0.47637 Alpha virt. eigenvalues -- 0.48069 0.48692 0.49206 0.49888 0.49895 Alpha virt. eigenvalues -- 0.50960 0.52650 0.53921 0.54636 0.55561 Alpha virt. eigenvalues -- 0.55789 0.56298 0.56864 0.57617 0.58180 Alpha virt. eigenvalues -- 0.59801 0.59896 0.60209 0.61197 0.63763 Alpha virt. eigenvalues -- 0.64423 0.64653 0.65123 0.67482 0.67570 Alpha virt. eigenvalues -- 0.67951 0.73404 0.73649 0.74567 0.75051 Alpha virt. eigenvalues -- 0.76833 0.78259 0.78724 0.79457 0.81240 Alpha virt. eigenvalues -- 0.81898 0.82936 0.83227 0.84274 0.87204 Alpha virt. eigenvalues -- 0.87724 0.88174 0.88352 0.88916 0.91497 Alpha virt. eigenvalues -- 0.92797 0.93384 0.93395 0.96517 0.97393 Alpha virt. eigenvalues -- 0.99253 0.99329 1.00748 1.01102 1.02763 Alpha virt. eigenvalues -- 1.03037 1.04000 1.04691 1.04846 1.05979 Alpha virt. eigenvalues -- 1.06647 1.08890 1.09477 1.09847 1.10514 Alpha virt. eigenvalues -- 1.11238 1.12319 1.12925 1.13008 1.14227 Alpha virt. eigenvalues -- 1.15977 1.16136 1.17708 1.18735 1.19121 Alpha virt. eigenvalues -- 1.21186 1.23608 1.23756 1.24743 1.24833 Alpha virt. eigenvalues -- 1.25479 1.26051 1.26642 1.29952 1.31680 Alpha virt. eigenvalues -- 1.32266 1.32273 1.32926 1.36134 1.37694 Alpha virt. eigenvalues -- 1.37939 1.38363 1.40575 1.42175 1.44197 Alpha virt. eigenvalues -- 1.44305 1.45677 1.45851 1.47252 1.47985 Alpha virt. eigenvalues -- 1.49413 1.49858 1.50243 1.56943 1.57527 Alpha virt. eigenvalues -- 1.58819 1.60016 1.61055 1.61423 1.65528 Alpha virt. eigenvalues -- 1.66265 1.67816 1.73384 1.75755 1.80165 Alpha virt. eigenvalues -- 1.80491 1.83707 1.84212 1.84515 1.88790 Alpha virt. eigenvalues -- 1.89354 1.89851 1.95026 1.98695 1.99092 Alpha virt. eigenvalues -- 2.00216 2.03445 2.04089 2.04286 2.05751 Alpha virt. eigenvalues -- 2.06810 2.07854 2.09512 2.09962 2.13930 Alpha virt. eigenvalues -- 2.14772 2.14976 2.16257 2.16625 2.17029 Alpha virt. eigenvalues -- 2.17900 2.20463 2.20831 2.22369 2.23645 Alpha virt. eigenvalues -- 2.24196 2.26023 2.26143 2.27515 2.29421 Alpha virt. eigenvalues -- 2.30046 2.31760 2.33528 2.34069 2.34460 Alpha virt. eigenvalues -- 2.37190 2.37961 2.38637 2.40595 2.42916 Alpha virt. eigenvalues -- 2.44158 2.47509 2.48458 2.51399 2.52888 Alpha virt. eigenvalues -- 2.52963 2.54405 2.54622 2.55240 2.56195 Alpha virt. eigenvalues -- 2.56783 2.57511 2.58700 2.61028 2.62280 Alpha virt. eigenvalues -- 2.66852 2.68393 2.68457 2.69309 2.70299 Alpha virt. eigenvalues -- 2.70558 2.71166 2.71328 2.73776 2.76927 Alpha virt. eigenvalues -- 2.77763 2.79590 2.81102 2.82302 2.83642 Alpha virt. eigenvalues -- 2.84539 2.87754 2.87821 2.88002 2.90092 Alpha virt. eigenvalues -- 2.90128 2.91979 2.92659 2.93085 2.94345 Alpha virt. eigenvalues -- 2.95798 2.96240 2.96674 2.99099 2.99504 Alpha virt. eigenvalues -- 3.01162 3.01615 3.02095 3.02865 3.04369 Alpha virt. eigenvalues -- 3.05460 3.06746 3.06966 3.07511 3.09841 Alpha virt. eigenvalues -- 3.12697 3.15666 3.16832 3.17875 3.18443 Alpha virt. eigenvalues -- 3.19553 3.20524 3.24759 3.25131 3.26740 Alpha virt. eigenvalues -- 3.27776 3.30976 3.31646 3.32768 3.33196 Alpha virt. eigenvalues -- 3.33250 3.35265 3.36288 3.38714 3.40164 Alpha virt. eigenvalues -- 3.40540 3.41870 3.44952 3.45256 3.46331 Alpha virt. eigenvalues -- 3.47182 3.49790 3.50273 3.55180 3.55187 Alpha virt. eigenvalues -- 3.55371 3.55655 3.58347 3.59022 3.62499 Alpha virt. eigenvalues -- 3.62797 3.66723 3.67365 3.67597 3.69685 Alpha virt. eigenvalues -- 3.75080 3.75246 3.76566 3.76822 3.81383 Alpha virt. eigenvalues -- 3.81886 3.82352 3.90740 3.90988 3.91057 Alpha virt. eigenvalues -- 3.95274 3.95835 3.96583 3.97078 3.98197 Alpha virt. eigenvalues -- 4.00068 4.01740 4.03193 4.03959 4.07663 Alpha virt. eigenvalues -- 4.09036 4.09177 4.14112 4.14246 4.21007 Alpha virt. eigenvalues -- 4.21342 4.25136 4.25985 4.29434 4.37214 Alpha virt. eigenvalues -- 4.42507 4.44172 4.48192 4.48777 4.53788 Alpha virt. eigenvalues -- 4.60521 4.81678 4.83104 4.90577 5.11216 Alpha virt. eigenvalues -- 5.11596 5.15767 5.18743 5.28631 5.28840 Alpha virt. eigenvalues -- 5.46362 5.46628 5.52568 5.52662 5.57557 Alpha virt. eigenvalues -- 5.58847 5.69198 5.69356 5.72509 5.73252 Alpha virt. eigenvalues -- 5.76939 5.77490 5.78004 5.78062 5.79658 Alpha virt. eigenvalues -- 5.81837 5.82430 5.83505 5.83667 5.84065 Alpha virt. eigenvalues -- 5.85812 5.87552 5.90609 5.90827 5.90924 Alpha virt. eigenvalues -- 5.92954 5.93144 5.93412 5.94364 5.95180 Alpha virt. eigenvalues -- 5.99918 6.00028 6.05375 6.05853 6.06176 Alpha virt. eigenvalues -- 6.06665 6.06763 6.13363 6.14378 6.17260 Alpha virt. eigenvalues -- 6.21283 6.23164 6.23913 6.23948 6.26408 Alpha virt. eigenvalues -- 6.27104 6.28050 6.30341 6.30602 6.32309 Alpha virt. eigenvalues -- 6.33711 6.35541 6.35664 6.36762 6.38248 Alpha virt. eigenvalues -- 6.38651 6.39222 6.43465 6.46018 6.46740 Alpha virt. eigenvalues -- 6.47643 6.47987 6.50253 6.51291 6.52381 Alpha virt. eigenvalues -- 6.55361 6.55985 6.59828 6.64577 6.65302 Alpha virt. eigenvalues -- 6.68747 6.68911 6.69657 6.70463 6.75089 Alpha virt. eigenvalues -- 6.75544 6.76711 6.80199 6.80560 6.82862 Alpha virt. eigenvalues -- 6.83223 6.85140 6.87549 6.88270 6.94261 Alpha virt. eigenvalues -- 7.00026 7.01364 7.01922 7.05824 7.06060 Alpha virt. eigenvalues -- 7.08746 7.16879 7.17594 7.22164 7.24612 Alpha virt. eigenvalues -- 7.25801 7.36694 7.37223 7.37474 7.38182 Alpha virt. eigenvalues -- 7.39906 7.40316 7.40378 7.42512 7.43684 Alpha virt. eigenvalues -- 7.44076 7.48509 7.48691 7.48778 7.49882 Alpha virt. eigenvalues -- 7.50239 7.50503 7.50596 7.57350 7.57442 Alpha virt. eigenvalues -- 7.63437 7.66628 7.66871 7.68877 7.72648 Alpha virt. eigenvalues -- 7.73523 7.74045 7.75638 7.78277 7.80132 Alpha virt. eigenvalues -- 7.80414 7.81691 7.82588 7.85075 7.86131 Alpha virt. eigenvalues -- 7.86241 7.95466 7.96442 7.97053 7.98742 Alpha virt. eigenvalues -- 7.98831 7.99496 8.02118 8.03547 8.04281 Alpha virt. eigenvalues -- 8.05467 8.05981 8.08043 8.09612 8.13603 Alpha virt. eigenvalues -- 8.13676 8.14286 8.14843 8.17114 8.18764 Alpha virt. eigenvalues -- 8.19400 8.19418 8.22379 8.22449 8.23796 Alpha virt. eigenvalues -- 8.23806 8.27020 8.33923 8.36541 8.36732 Alpha virt. eigenvalues -- 8.39000 8.39725 8.40405 8.41349 8.41838 Alpha virt. eigenvalues -- 8.45024 8.45810 8.48102 8.48443 8.49480 Alpha virt. eigenvalues -- 8.49682 8.51495 8.51867 8.52175 8.52859 Alpha virt. eigenvalues -- 8.54401 8.57970 8.58974 8.59028 8.60745 Alpha virt. eigenvalues -- 8.60784 8.63842 8.67036 8.67716 8.71220 Alpha virt. eigenvalues -- 8.73516 8.79539 8.85661 8.85836 8.87955 Alpha virt. eigenvalues -- 8.89614 8.89868 8.90682 8.91632 8.92112 Alpha virt. eigenvalues -- 8.93697 8.96817 8.98213 8.98422 9.00739 Alpha virt. eigenvalues -- 9.02072 9.03811 9.05652 9.06208 9.07551 Alpha virt. eigenvalues -- 9.09086 9.13556 9.13726 9.13886 9.16908 Alpha virt. eigenvalues -- 9.17287 9.23282 9.32023 9.43385 9.43983 Alpha virt. eigenvalues -- 9.49198 9.67865 9.72961 9.73498 9.77026 Alpha virt. eigenvalues -- 9.79400 9.79506 9.81335 9.83888 9.84755 Alpha virt. eigenvalues -- 9.85423 9.88426 9.88714 9.88762 9.90469 Alpha virt. eigenvalues -- 9.91178 9.93528 9.94919 9.95327 10.12130 Alpha virt. eigenvalues -- 10.12723 10.13121 10.22785 10.22816 10.26181 Alpha virt. eigenvalues -- 10.28221 10.28235 10.32618 10.40955 10.43166 Alpha virt. eigenvalues -- 10.45077 10.46190 10.58723 10.59076 10.62412 Alpha virt. eigenvalues -- 10.62508 10.69064 10.71242 10.78120 11.02292 Alpha virt. eigenvalues -- 11.36764 11.36819 12.09024 12.29850 12.33342 Alpha virt. eigenvalues -- 12.34112 12.35259 12.35696 12.44641 13.29292 Alpha virt. eigenvalues -- 13.36692 13.36963 24.76569 28.76137 29.05594 Alpha virt. eigenvalues -- 29.09975 29.10147 29.14194 29.18893 38.10656 Alpha virt. eigenvalues -- 84.18519 148.15105 148.15489 148.15824 197.46802 Alpha virt. eigenvalues -- 451.22626 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.932795 0.221459 -0.054512 -0.052327 -0.054512 0.236757 2 C 0.221459 4.664345 0.428010 0.434232 0.428010 -0.069182 3 H -0.054512 0.428010 0.636516 -0.022073 -0.012566 -0.003809 4 H -0.052327 0.434232 -0.022073 0.633065 -0.022073 0.003076 5 H -0.054512 0.428010 -0.012566 -0.022073 0.636516 -0.008583 6 C 0.236757 -0.069182 -0.003809 0.003076 -0.008583 4.638037 7 H -0.053425 0.003883 0.001044 0.006772 -0.000482 0.437183 8 H -0.052134 -0.005383 0.002813 0.001149 -0.000048 0.422402 9 H -0.055936 -0.010036 -0.000622 -0.000366 -0.000936 0.423365 10 C 0.236757 -0.069182 -0.008583 0.003076 -0.003809 -0.072756 11 H -0.052134 -0.005383 -0.000048 0.001149 0.002813 -0.008375 12 H -0.053425 0.003883 -0.000482 0.006772 0.001044 0.004220 13 H -0.055936 -0.010036 -0.000936 -0.000366 -0.000622 -0.004711 14 H 0.085837 -0.009680 0.003087 -0.002623 0.003087 -0.009042 15 S -0.050757 0.012119 0.001497 -0.000365 0.001497 0.003992 16 H 0.004367 -0.001072 0.000011 -0.000101 0.000011 0.000180 7 8 9 10 11 12 1 N -0.053425 -0.052134 -0.055936 0.236757 -0.052134 -0.053425 2 C 0.003883 -0.005383 -0.010036 -0.069182 -0.005383 0.003883 3 H 0.001044 0.002813 -0.000622 -0.008583 -0.000048 -0.000482 4 H 0.006772 0.001149 -0.000366 0.003076 0.001149 0.006772 5 H -0.000482 -0.000048 -0.000936 -0.003809 0.002813 0.001044 6 C 0.437183 0.422402 0.423365 -0.072756 -0.008375 0.004220 7 H 0.610024 -0.024122 -0.020996 0.004220 -0.000252 0.007951 8 H -0.024122 0.633251 -0.008076 -0.008375 -0.000934 -0.000252 9 H -0.020996 -0.008076 0.648112 -0.004711 -0.000030 0.001903 10 C 0.004220 -0.008375 -0.004711 4.638037 0.422402 0.437183 11 H -0.000252 -0.000934 -0.000030 0.422402 0.633251 -0.024122 12 H 0.007951 -0.000252 0.001903 0.437183 -0.024122 0.610024 13 H 0.001903 -0.000030 0.001338 0.423365 -0.008076 -0.020996 14 H -0.001661 0.002905 0.001239 -0.009042 0.002905 -0.001661 15 S -0.000131 0.001811 -0.000540 0.003992 0.001811 -0.000131 16 H 0.000069 0.000024 -0.000227 0.000180 0.000024 0.000069 13 14 15 16 1 N -0.055936 0.085837 -0.050757 0.004367 2 C -0.010036 -0.009680 0.012119 -0.001072 3 H -0.000936 0.003087 0.001497 0.000011 4 H -0.000366 -0.002623 -0.000365 -0.000101 5 H -0.000622 0.003087 0.001497 0.000011 6 C -0.004711 -0.009042 0.003992 0.000180 7 H 0.001903 -0.001661 -0.000131 0.000069 8 H -0.000030 0.002905 0.001811 0.000024 9 H 0.001338 0.001239 -0.000540 -0.000227 10 C 0.423365 -0.009042 0.003992 0.000180 11 H -0.008076 0.002905 0.001811 0.000024 12 H -0.020996 -0.001661 -0.000131 0.000069 13 H 0.648112 0.001239 -0.000540 -0.000227 14 H 0.001239 0.496028 0.294172 -0.003640 15 S -0.000540 0.294172 15.658039 0.343800 16 H -0.000227 -0.003640 0.343800 0.600126 Mulliken charges: 1 1 N -0.182875 2 C -0.015988 3 H 0.030653 4 H 0.011005 5 H 0.030653 6 C 0.007245 7 H 0.028020 8 H 0.034999 9 H 0.026518 10 C 0.007245 11 H 0.034999 12 H 0.028020 13 H 0.026518 14 H 0.146849 15 S -0.270266 16 H 0.056405 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.182875 2 C 0.056322 6 C 0.096782 10 C 0.096782 15 S -0.067012 APT charges: 1 1 N -0.733003 2 C 0.321657 3 H -0.008993 4 H -0.081260 5 H -0.008993 6 C 0.326957 7 H -0.084057 8 H -0.007967 9 H -0.013164 10 C 0.326957 11 H -0.007967 12 H -0.084057 13 H -0.013164 14 H 0.361008 15 S -0.326171 16 H 0.032219 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.733003 2 C 0.222411 6 C 0.221768 10 C 0.221768 15 S 0.067056 Electronic spatial extent (au): = 929.0463 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6624 Y= -0.8313 Z= 0.0000 Tot= 2.7891 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8868 YY= -39.8875 ZZ= -43.0107 XY= -2.7117 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6252 YY= 3.3742 ZZ= 0.2510 XY= -2.7117 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.0597 YYY= -1.7428 ZZZ= 0.0000 XYY= 1.6957 XXY= -8.2588 XXZ= 0.0000 XZZ= -6.1442 YZZ= 0.0122 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8017 YYYY= -220.1480 ZZZZ= -219.6922 XXXY= -48.2592 XXXZ= 0.0000 YYYX= -27.0133 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.3980 XXZZ= -198.1233 YYZZ= -74.0649 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6400 N-N= 2.357517272032D+02 E-N=-1.825993260377D+03 KE= 5.724025910099D+02 Exact polarizability: 90.691 0.786 74.193 0.000 0.000 75.354 Approx polarizability: 117.872 -0.313 106.346 0.000 0.000 102.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000616754 -0.000002628 0.000000000 2 6 -0.000140281 0.000815789 0.000000000 3 1 -0.000026286 0.000079555 0.000000187 4 1 -0.000010891 0.000030799 0.000000000 5 1 -0.000026286 0.000079555 -0.000000187 6 6 -0.000140422 -0.000406934 0.000704288 7 1 -0.000010796 -0.000015518 0.000026557 8 1 -0.000026480 -0.000039355 0.000068837 9 1 -0.000026295 -0.000039734 0.000068872 10 6 -0.000140422 -0.000406934 -0.000704289 11 1 -0.000026480 -0.000039355 -0.000068837 12 1 -0.000010796 -0.000015518 -0.000026557 13 1 -0.000026295 -0.000039734 -0.000068872 14 1 -0.000006830 0.000002152 0.000000000 15 16 -0.000000797 -0.000002450 0.000000000 16 1 0.000002602 0.000000311 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815789 RMS 0.000227008 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 13 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6530193394 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6419313375 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.40D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000001 -0.000155 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016605372 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68810301D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.00D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.76D-01 8.60D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.50D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.52D-06 2.38D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.74D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.63D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.91D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83014 -14.33160 -10.20076 -10.20075 -10.20036 Alpha occ. eigenvalues -- -7.91268 -5.87552 -5.87245 -5.86774 -0.93968 Alpha occ. eigenvalues -- -0.72157 -0.72126 -0.71536 -0.60715 -0.48920 Alpha occ. eigenvalues -- -0.48371 -0.48350 -0.41747 -0.40992 -0.40925 Alpha occ. eigenvalues -- -0.38492 -0.37940 -0.37912 -0.34589 -0.24271 Alpha occ. eigenvalues -- -0.23658 Alpha virt. eigenvalues -- -0.01287 0.01027 0.01502 0.01696 0.03138 Alpha virt. eigenvalues -- 0.04158 0.04406 0.04800 0.05434 0.05913 Alpha virt. eigenvalues -- 0.06217 0.08306 0.08849 0.08927 0.10094 Alpha virt. eigenvalues -- 0.10609 0.10816 0.11459 0.12242 0.12468 Alpha virt. eigenvalues -- 0.13896 0.14114 0.16263 0.16646 0.16938 Alpha virt. eigenvalues -- 0.17488 0.18316 0.19552 0.19610 0.19750 Alpha virt. eigenvalues -- 0.19832 0.20378 0.20966 0.22001 0.22763 Alpha virt. eigenvalues -- 0.23235 0.24273 0.24856 0.25255 0.25613 Alpha virt. eigenvalues -- 0.26191 0.26509 0.26626 0.26642 0.27255 Alpha virt. eigenvalues -- 0.28072 0.28639 0.28736 0.28758 0.29517 Alpha virt. eigenvalues -- 0.29695 0.30074 0.31211 0.32432 0.32924 Alpha virt. eigenvalues -- 0.33398 0.33631 0.34340 0.34391 0.35683 Alpha virt. eigenvalues -- 0.35801 0.36509 0.36874 0.37164 0.37349 Alpha virt. eigenvalues -- 0.38211 0.38890 0.38894 0.40234 0.41341 Alpha virt. eigenvalues -- 0.42184 0.42980 0.43016 0.44219 0.44667 Alpha virt. eigenvalues -- 0.44794 0.46083 0.46099 0.47093 0.47650 Alpha virt. eigenvalues -- 0.48021 0.48692 0.49210 0.49880 0.49884 Alpha virt. eigenvalues -- 0.50963 0.52644 0.53971 0.54604 0.55560 Alpha virt. eigenvalues -- 0.55790 0.56294 0.56876 0.57598 0.58188 Alpha virt. eigenvalues -- 0.59768 0.59855 0.60196 0.61209 0.63758 Alpha virt. eigenvalues -- 0.64418 0.64623 0.65126 0.67457 0.67570 Alpha virt. eigenvalues -- 0.67953 0.73405 0.73679 0.74559 0.75020 Alpha virt. eigenvalues -- 0.76830 0.78270 0.78685 0.79450 0.81219 Alpha virt. eigenvalues -- 0.81896 0.82932 0.83220 0.84253 0.87205 Alpha virt. eigenvalues -- 0.87706 0.88225 0.88330 0.88899 0.91484 Alpha virt. eigenvalues -- 0.92787 0.93338 0.93373 0.96489 0.97379 Alpha virt. eigenvalues -- 0.99217 0.99306 1.00770 1.01107 1.02739 Alpha virt. eigenvalues -- 1.03032 1.03971 1.04651 1.04814 1.05912 Alpha virt. eigenvalues -- 1.06621 1.08895 1.09451 1.09858 1.10500 Alpha virt. eigenvalues -- 1.11238 1.12293 1.12942 1.12973 1.14216 Alpha virt. eigenvalues -- 1.15963 1.16130 1.17709 1.18744 1.19124 Alpha virt. eigenvalues -- 1.21190 1.23593 1.23753 1.24736 1.24802 Alpha virt. eigenvalues -- 1.25449 1.26042 1.26621 1.29937 1.31663 Alpha virt. eigenvalues -- 1.32271 1.32275 1.32937 1.36163 1.37591 Alpha virt. eigenvalues -- 1.37861 1.38348 1.40580 1.42148 1.44183 Alpha virt. eigenvalues -- 1.44289 1.45723 1.45833 1.47261 1.47977 Alpha virt. eigenvalues -- 1.49334 1.49842 1.50235 1.56991 1.57540 Alpha virt. eigenvalues -- 1.58713 1.59952 1.61023 1.61364 1.65505 Alpha virt. eigenvalues -- 1.66218 1.67800 1.73398 1.75769 1.80142 Alpha virt. eigenvalues -- 1.80367 1.83678 1.84151 1.84508 1.88705 Alpha virt. eigenvalues -- 1.89382 1.89809 1.94991 1.98603 1.99116 Alpha virt. eigenvalues -- 2.00154 2.03426 2.04061 2.04269 2.05709 Alpha virt. eigenvalues -- 2.06764 2.07841 2.09438 2.09930 2.13884 Alpha virt. eigenvalues -- 2.14725 2.15000 2.16234 2.16542 2.17001 Alpha virt. eigenvalues -- 2.17855 2.20444 2.20832 2.22346 2.23550 Alpha virt. eigenvalues -- 2.24178 2.26091 2.26113 2.27435 2.29421 Alpha virt. eigenvalues -- 2.30019 2.31729 2.33489 2.34049 2.34485 Alpha virt. eigenvalues -- 2.37112 2.37909 2.38587 2.40606 2.42932 Alpha virt. eigenvalues -- 2.44033 2.47482 2.48436 2.51378 2.52748 Alpha virt. eigenvalues -- 2.52811 2.54468 2.54593 2.55203 2.56092 Alpha virt. eigenvalues -- 2.56767 2.57492 2.58681 2.60980 2.62245 Alpha virt. eigenvalues -- 2.66681 2.68363 2.68386 2.69335 2.70272 Alpha virt. eigenvalues -- 2.70557 2.71160 2.71255 2.73791 2.76900 Alpha virt. eigenvalues -- 2.77743 2.79562 2.81077 2.82289 2.83645 Alpha virt. eigenvalues -- 2.84464 2.87762 2.87823 2.87959 2.90062 Alpha virt. eigenvalues -- 2.90091 2.91945 2.92573 2.93078 2.94343 Alpha virt. eigenvalues -- 2.95697 2.96190 2.96604 2.99051 2.99434 Alpha virt. eigenvalues -- 3.01102 3.01529 3.02056 3.02782 3.04358 Alpha virt. eigenvalues -- 3.05400 3.06764 3.06895 3.07512 3.09842 Alpha virt. eigenvalues -- 3.12709 3.15585 3.16692 3.17860 3.18419 Alpha virt. eigenvalues -- 3.19507 3.20545 3.24753 3.25133 3.26772 Alpha virt. eigenvalues -- 3.27786 3.30972 3.31586 3.32554 3.33113 Alpha virt. eigenvalues -- 3.33125 3.35220 3.36253 3.38792 3.40015 Alpha virt. eigenvalues -- 3.40344 3.41875 3.44963 3.45163 3.46191 Alpha virt. eigenvalues -- 3.47124 3.49780 3.50234 3.55094 3.55141 Alpha virt. eigenvalues -- 3.55448 3.55690 3.58205 3.59071 3.62466 Alpha virt. eigenvalues -- 3.62701 3.66644 3.67334 3.67446 3.69642 Alpha virt. eigenvalues -- 3.74947 3.75220 3.76435 3.76734 3.81294 Alpha virt. eigenvalues -- 3.81777 3.82126 3.90674 3.91017 3.91040 Alpha virt. eigenvalues -- 3.95326 3.95843 3.96488 3.97130 3.98086 Alpha virt. eigenvalues -- 3.99915 4.01586 4.02931 4.03824 4.07646 Alpha virt. eigenvalues -- 4.09027 4.09044 4.14087 4.14182 4.20996 Alpha virt. eigenvalues -- 4.21387 4.24921 4.25803 4.29435 4.37153 Alpha virt. eigenvalues -- 4.42501 4.44219 4.47949 4.48682 4.53604 Alpha virt. eigenvalues -- 4.60496 4.81822 4.82974 4.90560 5.10670 Alpha virt. eigenvalues -- 5.11471 5.15640 5.18531 5.28452 5.28846 Alpha virt. eigenvalues -- 5.46283 5.46522 5.52448 5.52638 5.57482 Alpha virt. eigenvalues -- 5.58755 5.69110 5.69308 5.72527 5.73137 Alpha virt. eigenvalues -- 5.76940 5.77400 5.77823 5.77973 5.79561 Alpha virt. eigenvalues -- 5.81837 5.82348 5.83446 5.83579 5.84071 Alpha virt. eigenvalues -- 5.85787 5.87538 5.90479 5.90751 5.90822 Alpha virt. eigenvalues -- 5.92871 5.93028 5.93338 5.94363 5.95052 Alpha virt. eigenvalues -- 5.99725 5.99904 6.05265 6.05767 6.06116 Alpha virt. eigenvalues -- 6.06522 6.06643 6.13359 6.14349 6.17247 Alpha virt. eigenvalues -- 6.21300 6.23113 6.23710 6.23852 6.26417 Alpha virt. eigenvalues -- 6.26995 6.28044 6.30206 6.30620 6.32315 Alpha virt. eigenvalues -- 6.33604 6.35504 6.35580 6.36771 6.38210 Alpha virt. eigenvalues -- 6.38676 6.39199 6.43349 6.46011 6.46633 Alpha virt. eigenvalues -- 6.47578 6.47961 6.50247 6.51090 6.52254 Alpha virt. eigenvalues -- 6.55393 6.55851 6.59827 6.64628 6.65304 Alpha virt. eigenvalues -- 6.68592 6.68794 6.69608 6.70371 6.75047 Alpha virt. eigenvalues -- 6.75380 6.76684 6.80046 6.80526 6.82671 Alpha virt. eigenvalues -- 6.83136 6.85129 6.87531 6.88085 6.94220 Alpha virt. eigenvalues -- 6.99928 7.01214 7.01806 7.05733 7.06095 Alpha virt. eigenvalues -- 7.08683 7.16537 7.17486 7.22097 7.24493 Alpha virt. eigenvalues -- 7.25759 7.36554 7.37015 7.37378 7.38189 Alpha virt. eigenvalues -- 7.39840 7.40117 7.40304 7.42373 7.43470 Alpha virt. eigenvalues -- 7.44070 7.48334 7.48480 7.48704 7.49864 Alpha virt. eigenvalues -- 7.50135 7.50463 7.50573 7.57284 7.57330 Alpha virt. eigenvalues -- 7.63419 7.66500 7.66553 7.68749 7.72615 Alpha virt. eigenvalues -- 7.73396 7.73978 7.75622 7.78251 7.80003 Alpha virt. eigenvalues -- 7.80403 7.81626 7.82423 7.84994 7.86007 Alpha virt. eigenvalues -- 7.86228 7.95384 7.96329 7.97026 7.98713 Alpha virt. eigenvalues -- 7.98824 7.99467 8.02042 8.03335 8.04210 Alpha virt. eigenvalues -- 8.05383 8.05868 8.07818 8.09406 8.13428 Alpha virt. eigenvalues -- 8.13549 8.14266 8.14669 8.17026 8.18752 Alpha virt. eigenvalues -- 8.19216 8.19364 8.22266 8.22426 8.23658 Alpha virt. eigenvalues -- 8.23789 8.26924 8.33812 8.36290 8.36731 Alpha virt. eigenvalues -- 8.38954 8.39700 8.40235 8.41346 8.41794 Alpha virt. eigenvalues -- 8.44988 8.45742 8.48017 8.48474 8.49380 Alpha virt. eigenvalues -- 8.49647 8.51459 8.51793 8.52172 8.52798 Alpha virt. eigenvalues -- 8.54339 8.57997 8.58870 8.58924 8.60453 Alpha virt. eigenvalues -- 8.60750 8.63798 8.67031 8.67620 8.71032 Alpha virt. eigenvalues -- 8.73502 8.79402 8.85574 8.85841 8.87899 Alpha virt. eigenvalues -- 8.89587 8.89812 8.90659 8.91581 8.91840 Alpha virt. eigenvalues -- 8.93671 8.96751 8.98160 8.98433 9.00613 Alpha virt. eigenvalues -- 9.01910 9.03640 9.05592 9.06076 9.07349 Alpha virt. eigenvalues -- 9.08971 9.13269 9.13525 9.13796 9.16882 Alpha virt. eigenvalues -- 9.16890 9.23323 9.31584 9.43082 9.43358 Alpha virt. eigenvalues -- 9.48917 9.67741 9.72887 9.73597 9.76912 Alpha virt. eigenvalues -- 9.79310 9.79514 9.81260 9.83885 9.84591 Alpha virt. eigenvalues -- 9.85413 9.88287 9.88660 9.88775 9.90362 Alpha virt. eigenvalues -- 9.91173 9.93483 9.94818 9.95317 10.12137 Alpha virt. eigenvalues -- 10.12592 10.13088 10.22518 10.22586 10.25994 Alpha virt. eigenvalues -- 10.27714 10.28096 10.32768 10.40842 10.43070 Alpha virt. eigenvalues -- 10.44761 10.46071 10.58319 10.58675 10.62266 Alpha virt. eigenvalues -- 10.62469 10.68564 10.71195 10.78004 11.01317 Alpha virt. eigenvalues -- 11.35385 11.36295 12.09023 12.29570 12.33157 Alpha virt. eigenvalues -- 12.33819 12.35201 12.35509 12.44268 13.29098 Alpha virt. eigenvalues -- 13.36607 13.36876 24.76585 28.76144 29.05416 Alpha virt. eigenvalues -- 29.09805 29.09987 29.14177 29.18884 38.10145 Alpha virt. eigenvalues -- 84.18535 148.14908 148.15338 148.15624 197.46195 Alpha virt. eigenvalues -- 451.22644 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929172 0.220943 -0.054664 -0.052440 -0.054664 0.237731 2 C 0.220943 4.664080 0.428156 0.434298 0.428156 -0.069221 3 H -0.054664 0.428156 0.636822 -0.022037 -0.012697 -0.003745 4 H -0.052440 0.434298 -0.022037 0.633271 -0.022037 0.002992 5 H -0.054664 0.428156 -0.012697 -0.022037 0.636822 -0.008581 6 C 0.237731 -0.069221 -0.003745 0.002992 -0.008581 4.637798 7 H -0.053033 0.003839 0.001034 0.006732 -0.000484 0.436867 8 H -0.051504 -0.005198 0.002850 0.001159 -0.000048 0.422398 9 H -0.055669 -0.010015 -0.000615 -0.000365 -0.000936 0.422794 10 C 0.237731 -0.069221 -0.008581 0.002992 -0.003745 -0.072435 11 H -0.051504 -0.005198 -0.000048 0.001159 0.002850 -0.008199 12 H -0.053033 0.003839 -0.000484 0.006732 0.001034 0.004151 13 H -0.055669 -0.010015 -0.000936 -0.000365 -0.000615 -0.004680 14 H 0.086248 -0.009728 0.003061 -0.002585 0.003061 -0.009191 15 S -0.050826 0.012086 0.001492 -0.000377 0.001492 0.004087 16 H 0.004386 -0.001074 0.000011 -0.000101 0.000011 0.000182 7 8 9 10 11 12 1 N -0.053033 -0.051504 -0.055669 0.237731 -0.051504 -0.053033 2 C 0.003839 -0.005198 -0.010015 -0.069221 -0.005198 0.003839 3 H 0.001034 0.002850 -0.000615 -0.008581 -0.000048 -0.000484 4 H 0.006732 0.001159 -0.000365 0.002992 0.001159 0.006732 5 H -0.000484 -0.000048 -0.000936 -0.003745 0.002850 0.001034 6 C 0.436867 0.422398 0.422794 -0.072435 -0.008199 0.004151 7 H 0.609842 -0.024289 -0.020864 0.004151 -0.000227 0.007879 8 H -0.024289 0.632212 -0.008235 -0.008199 -0.000909 -0.000227 9 H -0.020864 -0.008235 0.648340 -0.004680 -0.000015 0.001897 10 C 0.004151 -0.008199 -0.004680 4.637798 0.422398 0.436867 11 H -0.000227 -0.000909 -0.000015 0.422398 0.632212 -0.024289 12 H 0.007879 -0.000227 0.001897 0.436867 -0.024289 0.609842 13 H 0.001897 -0.000015 0.001293 0.422794 -0.008235 -0.020864 14 H -0.001647 0.002874 0.001248 -0.009191 0.002874 -0.001647 15 S -0.000127 0.001816 -0.000559 0.004087 0.001816 -0.000127 16 H 0.000069 0.000024 -0.000228 0.000182 0.000024 0.000069 13 14 15 16 1 N -0.055669 0.086248 -0.050826 0.004386 2 C -0.010015 -0.009728 0.012086 -0.001074 3 H -0.000936 0.003061 0.001492 0.000011 4 H -0.000365 -0.002585 -0.000377 -0.000101 5 H -0.000615 0.003061 0.001492 0.000011 6 C -0.004680 -0.009191 0.004087 0.000182 7 H 0.001897 -0.001647 -0.000127 0.000069 8 H -0.000015 0.002874 0.001816 0.000024 9 H 0.001293 0.001248 -0.000559 -0.000228 10 C 0.422794 -0.009191 0.004087 0.000182 11 H -0.008235 0.002874 0.001816 0.000024 12 H -0.020864 -0.001647 -0.000127 0.000069 13 H 0.648340 0.001248 -0.000559 -0.000228 14 H 0.001248 0.496262 0.294003 -0.003710 15 S -0.000559 0.294003 15.658406 0.343843 16 H -0.000228 -0.003710 0.343843 0.600229 Mulliken charges: 1 1 N -0.183204 2 C -0.015727 3 H 0.030384 4 H 0.010972 5 H 0.030384 6 C 0.007051 7 H 0.028361 8 H 0.035290 9 H 0.026608 10 C 0.007051 11 H 0.035290 12 H 0.028361 13 H 0.026608 14 H 0.146817 15 S -0.270557 16 H 0.056310 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183204 2 C 0.056012 6 C 0.097311 10 C 0.097311 15 S -0.067429 APT charges: 1 1 N -0.730207 2 C 0.321432 3 H -0.009190 4 H -0.081567 5 H -0.009190 6 C 0.324970 7 H -0.083413 8 H -0.007687 9 H -0.013059 10 C 0.324970 11 H -0.007687 12 H -0.083413 13 H -0.013059 14 H 0.361729 15 S -0.326777 16 H 0.032147 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730207 2 C 0.221486 6 C 0.220811 10 C 0.220811 15 S 0.067100 Electronic spatial extent (au): = 929.4623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6738 Y= -0.8388 Z= 0.0000 Tot= 2.8023 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8850 YY= -39.8940 ZZ= -42.9834 XY= -2.6961 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6309 YY= 3.3601 ZZ= 0.2707 XY= -2.6961 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1587 YYY= -1.7359 ZZZ= 0.0000 XYY= 1.6964 XXY= -8.3038 XXZ= 0.0000 XZZ= -6.1863 YZZ= 0.0020 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8335 YYYY= -220.3008 ZZZZ= -219.8936 XXXY= -48.1718 XXXZ= 0.0000 YYYX= -27.0358 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.4439 XXZZ= -198.1507 YYZZ= -74.1739 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6342 N-N= 2.356419313375D+02 E-N=-1.825771779239D+03 KE= 5.723939696563D+02 Exact polarizability: 90.693 0.790 74.208 0.000 0.000 75.423 Approx polarizability: 117.868 -0.309 106.361 0.000 0.000 103.077 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001312 -0.001344651 -0.000000001 2 6 -0.000496066 0.001111811 0.000000000 3 1 0.000015733 0.000046595 -0.000001864 4 1 -0.000026890 0.000153456 0.000000000 5 1 0.000015733 0.000046595 0.000001864 6 6 0.000246559 -0.000234203 -0.000771107 7 1 0.000014345 0.000114123 -0.000022882 8 1 0.000039399 0.000163195 -0.000181640 9 1 -0.000056245 -0.000049585 0.000192717 10 6 0.000246559 -0.000234202 0.000771107 11 1 0.000039399 0.000163195 0.000181640 12 1 0.000014345 0.000114123 0.000022883 13 1 -0.000056245 -0.000049585 -0.000192717 14 1 0.000001404 -0.000007160 0.000000000 15 16 0.000008677 0.000007870 0.000000000 16 1 -0.000008020 -0.000001578 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001344651 RMS 0.000321959 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 14 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6525522745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6414636427 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.43D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= -0.000001 0.000155 0.000000 Rot= 1.000000 0.000000 0.000000 0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016605392 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68349905D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.38D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.52D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.50D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.60D-09 9.75D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.61D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.89D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20086 -10.20050 -10.20049 Alpha occ. eigenvalues -- -7.91269 -5.87553 -5.87246 -5.86775 -0.93967 Alpha occ. eigenvalues -- -0.72147 -0.72136 -0.71536 -0.60715 -0.48919 Alpha occ. eigenvalues -- -0.48376 -0.48345 -0.41743 -0.40988 -0.40931 Alpha occ. eigenvalues -- -0.38495 -0.37927 -0.37923 -0.34591 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01699 0.03136 Alpha virt. eigenvalues -- 0.04155 0.04407 0.04801 0.05431 0.05920 Alpha virt. eigenvalues -- 0.06216 0.08297 0.08844 0.08933 0.10098 Alpha virt. eigenvalues -- 0.10620 0.10807 0.11464 0.12244 0.12459 Alpha virt. eigenvalues -- 0.13910 0.14104 0.16271 0.16631 0.16930 Alpha virt. eigenvalues -- 0.17503 0.18312 0.19533 0.19621 0.19755 Alpha virt. eigenvalues -- 0.19822 0.20398 0.20976 0.21979 0.22768 Alpha virt. eigenvalues -- 0.23226 0.24274 0.24865 0.25260 0.25608 Alpha virt. eigenvalues -- 0.26197 0.26539 0.26582 0.26637 0.27259 Alpha virt. eigenvalues -- 0.28100 0.28650 0.28718 0.28758 0.29513 Alpha virt. eigenvalues -- 0.29681 0.30085 0.31213 0.32434 0.32913 Alpha virt. eigenvalues -- 0.33403 0.33620 0.34378 0.34402 0.35677 Alpha virt. eigenvalues -- 0.35795 0.36474 0.36859 0.37184 0.37333 Alpha virt. eigenvalues -- 0.38229 0.38886 0.38893 0.40232 0.41347 Alpha virt. eigenvalues -- 0.42183 0.42998 0.43052 0.44187 0.44637 Alpha virt. eigenvalues -- 0.44810 0.46067 0.46105 0.47097 0.47582 Alpha virt. eigenvalues -- 0.48079 0.48693 0.49187 0.49891 0.49893 Alpha virt. eigenvalues -- 0.50964 0.52640 0.53890 0.54671 0.55573 Alpha virt. eigenvalues -- 0.55770 0.56289 0.56865 0.57604 0.58194 Alpha virt. eigenvalues -- 0.59768 0.59867 0.60207 0.61192 0.63772 Alpha virt. eigenvalues -- 0.64420 0.64658 0.65115 0.67441 0.67580 Alpha virt. eigenvalues -- 0.67957 0.73418 0.73648 0.74541 0.75050 Alpha virt. eigenvalues -- 0.76836 0.78266 0.78685 0.79444 0.81246 Alpha virt. eigenvalues -- 0.81903 0.82908 0.83207 0.84281 0.87178 Alpha virt. eigenvalues -- 0.87717 0.88197 0.88361 0.88908 0.91488 Alpha virt. eigenvalues -- 0.92766 0.93332 0.93376 0.96486 0.97390 Alpha virt. eigenvalues -- 0.99241 0.99306 1.00722 1.01077 1.02721 Alpha virt. eigenvalues -- 1.03020 1.03995 1.04662 1.04841 1.05963 Alpha virt. eigenvalues -- 1.06614 1.08885 1.09463 1.09836 1.10505 Alpha virt. eigenvalues -- 1.11186 1.12311 1.12894 1.13014 1.14237 Alpha virt. eigenvalues -- 1.15965 1.16120 1.17704 1.18744 1.19118 Alpha virt. eigenvalues -- 1.21194 1.23642 1.23743 1.24705 1.24802 Alpha virt. eigenvalues -- 1.25467 1.26052 1.26643 1.29947 1.31684 Alpha virt. eigenvalues -- 1.32256 1.32274 1.32894 1.36146 1.37570 Alpha virt. eigenvalues -- 1.37967 1.38323 1.40547 1.42101 1.44172 Alpha virt. eigenvalues -- 1.44309 1.45665 1.45844 1.47257 1.47911 Alpha virt. eigenvalues -- 1.49475 1.49848 1.50254 1.56812 1.57521 Alpha virt. eigenvalues -- 1.58836 1.59977 1.60935 1.61372 1.65545 Alpha virt. eigenvalues -- 1.66249 1.67807 1.73396 1.75795 1.79988 Alpha virt. eigenvalues -- 1.80427 1.83659 1.84209 1.84459 1.88796 Alpha virt. eigenvalues -- 1.89309 1.89850 1.94999 1.98709 1.98982 Alpha virt. eigenvalues -- 2.00204 2.03433 2.04061 2.04282 2.05697 Alpha virt. eigenvalues -- 2.06752 2.07737 2.09515 2.09922 2.13857 Alpha virt. eigenvalues -- 2.14815 2.14931 2.16206 2.16609 2.17034 Alpha virt. eigenvalues -- 2.17837 2.20368 2.20817 2.22366 2.23618 Alpha virt. eigenvalues -- 2.24236 2.26001 2.26122 2.27513 2.29408 Alpha virt. eigenvalues -- 2.30037 2.31725 2.33501 2.34092 2.34412 Alpha virt. eigenvalues -- 2.37210 2.37915 2.38556 2.40518 2.42886 Alpha virt. eigenvalues -- 2.44024 2.47477 2.48428 2.51254 2.52822 Alpha virt. eigenvalues -- 2.52907 2.54371 2.54635 2.55232 2.56177 Alpha virt. eigenvalues -- 2.56735 2.57402 2.58670 2.60986 2.62242 Alpha virt. eigenvalues -- 2.66767 2.68350 2.68415 2.69344 2.70183 Alpha virt. eigenvalues -- 2.70560 2.71177 2.71295 2.73763 2.76930 Alpha virt. eigenvalues -- 2.77718 2.79536 2.81116 2.82287 2.83544 Alpha virt. eigenvalues -- 2.84494 2.87724 2.87751 2.87991 2.90090 Alpha virt. eigenvalues -- 2.90112 2.91933 2.92640 2.93068 2.94270 Alpha virt. eigenvalues -- 2.95759 2.96203 2.96522 2.99052 2.99450 Alpha virt. eigenvalues -- 3.01097 3.01592 3.02014 3.02815 3.04347 Alpha virt. eigenvalues -- 3.05487 3.06643 3.07006 3.07509 3.09821 Alpha virt. eigenvalues -- 3.12688 3.15606 3.16820 3.17807 3.18449 Alpha virt. eigenvalues -- 3.19481 3.20531 3.24646 3.25119 3.26693 Alpha virt. eigenvalues -- 3.27768 3.30957 3.31563 3.32711 3.33103 Alpha virt. eigenvalues -- 3.33115 3.35264 3.36218 3.38618 3.40187 Alpha virt. eigenvalues -- 3.40473 3.41718 3.44872 3.45134 3.46312 Alpha virt. eigenvalues -- 3.47158 3.49666 3.50197 3.55131 3.55193 Alpha virt. eigenvalues -- 3.55495 3.55704 3.58352 3.58888 3.62432 Alpha virt. eigenvalues -- 3.62744 3.66543 3.67310 3.67516 3.69610 Alpha virt. eigenvalues -- 3.75007 3.75099 3.76423 3.76792 3.81344 Alpha virt. eigenvalues -- 3.81701 3.82268 3.90714 3.90968 3.91069 Alpha virt. eigenvalues -- 3.95162 3.95856 3.96635 3.96936 3.97937 Alpha virt. eigenvalues -- 3.99952 4.01597 4.03151 4.03803 4.07555 Alpha virt. eigenvalues -- 4.09045 4.09058 4.13915 4.14253 4.21127 Alpha virt. eigenvalues -- 4.21375 4.24941 4.25768 4.29493 4.37171 Alpha virt. eigenvalues -- 4.42496 4.44034 4.48131 4.48562 4.53606 Alpha virt. eigenvalues -- 4.60439 4.81559 4.83202 4.90603 5.11082 Alpha virt. eigenvalues -- 5.11134 5.15636 5.18482 5.28644 5.28665 Alpha virt. eigenvalues -- 5.46251 5.46547 5.52538 5.52540 5.57482 Alpha virt. eigenvalues -- 5.58767 5.69149 5.69275 5.72533 5.73102 Alpha virt. eigenvalues -- 5.76933 5.77453 5.77761 5.77963 5.79591 Alpha virt. eigenvalues -- 5.81843 5.82350 5.83415 5.83612 5.84062 Alpha virt. eigenvalues -- 5.85791 5.87531 5.90564 5.90757 5.90759 Alpha virt. eigenvalues -- 5.92863 5.92974 5.93302 5.94363 5.95086 Alpha virt. eigenvalues -- 5.99602 6.00026 6.05286 6.05724 6.06043 Alpha virt. eigenvalues -- 6.06600 6.06696 6.13363 6.14363 6.17213 Alpha virt. eigenvalues -- 6.21276 6.23089 6.23679 6.23909 6.26402 Alpha virt. eigenvalues -- 6.27009 6.27969 6.30393 6.30610 6.32297 Alpha virt. eigenvalues -- 6.33577 6.35454 6.35642 6.36722 6.38182 Alpha virt. eigenvalues -- 6.38713 6.39208 6.43280 6.45937 6.46691 Alpha virt. eigenvalues -- 6.47656 6.47972 6.50165 6.51084 6.52402 Alpha virt. eigenvalues -- 6.55410 6.55845 6.59807 6.64574 6.65318 Alpha virt. eigenvalues -- 6.68622 6.68765 6.69603 6.70379 6.75017 Alpha virt. eigenvalues -- 6.75499 6.76609 6.79986 6.80529 6.82783 Alpha virt. eigenvalues -- 6.83050 6.85124 6.87528 6.88086 6.94233 Alpha virt. eigenvalues -- 6.99964 7.01232 7.01797 7.05760 7.06123 Alpha virt. eigenvalues -- 7.08567 7.16531 7.17516 7.22105 7.24519 Alpha virt. eigenvalues -- 7.25705 7.36569 7.37182 7.37440 7.37975 Alpha virt. eigenvalues -- 7.39705 7.40246 7.40247 7.42428 7.43678 Alpha virt. eigenvalues -- 7.43850 7.48387 7.48577 7.48641 7.49880 Alpha virt. eigenvalues -- 7.50147 7.50384 7.50537 7.57202 7.57421 Alpha virt. eigenvalues -- 7.63400 7.66287 7.66791 7.68747 7.72626 Alpha virt. eigenvalues -- 7.73471 7.73937 7.75596 7.78259 7.80123 Alpha virt. eigenvalues -- 7.80270 7.81544 7.82501 7.85010 7.86088 Alpha virt. eigenvalues -- 7.86119 7.95349 7.96385 7.97061 7.98716 Alpha virt. eigenvalues -- 7.98806 7.99408 8.02059 8.03482 8.04174 Alpha virt. eigenvalues -- 8.05456 8.05677 8.07830 8.09365 8.13533 Alpha virt. eigenvalues -- 8.13551 8.14196 8.14646 8.17068 8.18621 Alpha virt. eigenvalues -- 8.19303 8.19389 8.22256 8.22403 8.23667 Alpha virt. eigenvalues -- 8.23780 8.26924 8.33784 8.36478 8.36558 Alpha virt. eigenvalues -- 8.38920 8.39582 8.40389 8.41323 8.41854 Alpha virt. eigenvalues -- 8.44949 8.45762 8.48056 8.48340 8.49517 Alpha virt. eigenvalues -- 8.49658 8.51435 8.51818 8.52167 8.52797 Alpha virt. eigenvalues -- 8.54312 8.57970 8.58897 8.58950 8.60357 Alpha virt. eigenvalues -- 8.60772 8.63798 8.66931 8.67707 8.71067 Alpha virt. eigenvalues -- 8.73423 8.79533 8.85583 8.85841 8.87845 Alpha virt. eigenvalues -- 8.89563 8.89829 8.90641 8.91533 8.91870 Alpha virt. eigenvalues -- 8.93691 8.96772 8.98170 8.98355 9.00690 Alpha virt. eigenvalues -- 9.01962 9.03657 9.05544 9.06087 9.07450 Alpha virt. eigenvalues -- 9.08891 9.13314 9.13478 9.13730 9.16525 Alpha virt. eigenvalues -- 9.17262 9.23290 9.31583 9.42793 9.43719 Alpha virt. eigenvalues -- 9.48794 9.67714 9.72920 9.73374 9.77074 Alpha virt. eigenvalues -- 9.79427 9.79446 9.81266 9.83796 9.84744 Alpha virt. eigenvalues -- 9.85282 9.88428 9.88631 9.88693 9.90488 Alpha virt. eigenvalues -- 9.91086 9.93504 9.94888 9.95220 10.12107 Alpha virt. eigenvalues -- 10.12584 10.13102 10.22533 10.22577 10.25994 Alpha virt. eigenvalues -- 10.27749 10.28065 10.32765 10.40848 10.42874 Alpha virt. eigenvalues -- 10.45009 10.45935 10.58303 10.58687 10.62371 Alpha virt. eigenvalues -- 10.62378 10.68574 10.71201 10.78017 11.01365 Alpha virt. eigenvalues -- 11.35343 11.36335 12.09023 12.29724 12.33069 Alpha virt. eigenvalues -- 12.33827 12.35050 12.35611 12.44280 13.29092 Alpha virt. eigenvalues -- 13.36598 13.36885 24.76581 28.76148 29.05404 Alpha virt. eigenvalues -- 29.09800 29.09994 29.14197 29.18864 38.10151 Alpha virt. eigenvalues -- 84.18532 148.14801 148.15303 148.15764 197.46198 Alpha virt. eigenvalues -- 451.22639 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929389 0.222914 -0.053893 -0.051694 -0.053893 0.236755 2 C 0.222914 4.663907 0.427632 0.433795 0.427632 -0.068923 3 H -0.053893 0.427632 0.635801 -0.022132 -0.012750 -0.003712 4 H -0.051694 0.433795 -0.022132 0.632484 -0.022132 0.003064 5 H -0.053893 0.427632 -0.012750 -0.022132 0.635801 -0.008447 6 C 0.236755 -0.068923 -0.003712 0.003064 -0.008447 4.637616 7 H -0.053377 0.003763 0.001048 0.006713 -0.000461 0.437136 8 H -0.052234 -0.005368 0.002799 0.001158 -0.000027 0.422125 9 H -0.055646 -0.009899 -0.000607 -0.000351 -0.000918 0.423570 10 C 0.236755 -0.068923 -0.008447 0.003064 -0.003712 -0.072870 11 H -0.052234 -0.005368 -0.000027 0.001158 0.002799 -0.008420 12 H -0.053377 0.003763 -0.000461 0.006713 0.001048 0.004181 13 H -0.055646 -0.009899 -0.000918 -0.000351 -0.000607 -0.004555 14 H 0.086178 -0.009884 0.003074 -0.002639 0.003074 -0.009109 15 S -0.050822 0.012239 0.001496 -0.000345 0.001496 0.003991 16 H 0.004379 -0.001065 0.000013 -0.000100 0.000013 0.000177 7 8 9 10 11 12 1 N -0.053377 -0.052234 -0.055646 0.236755 -0.052234 -0.053377 2 C 0.003763 -0.005368 -0.009899 -0.068923 -0.005368 0.003763 3 H 0.001048 0.002799 -0.000607 -0.008447 -0.000027 -0.000461 4 H 0.006713 0.001158 -0.000351 0.003064 0.001158 0.006713 5 H -0.000461 -0.000027 -0.000918 -0.003712 0.002799 0.001048 6 C 0.437136 0.422125 0.423570 -0.072870 -0.008420 0.004181 7 H 0.610165 -0.023921 -0.021142 0.004181 -0.000260 0.007924 8 H -0.023921 0.633908 -0.008245 -0.008420 -0.000947 -0.000260 9 H -0.021142 -0.008245 0.647501 -0.004555 -0.000033 0.001897 10 C 0.004181 -0.008420 -0.004555 4.637616 0.422125 0.437136 11 H -0.000260 -0.000947 -0.000033 0.422125 0.633908 -0.023921 12 H 0.007924 -0.000260 0.001897 0.437136 -0.023921 0.610165 13 H 0.001897 -0.000033 0.001414 0.423570 -0.008245 -0.021142 14 H -0.001636 0.002915 0.001226 -0.009109 0.002915 -0.001636 15 S -0.000141 0.001776 -0.000537 0.003991 0.001776 -0.000141 16 H 0.000068 0.000020 -0.000224 0.000177 0.000020 0.000068 13 14 15 16 1 N -0.055646 0.086178 -0.050822 0.004379 2 C -0.009899 -0.009884 0.012239 -0.001065 3 H -0.000918 0.003074 0.001496 0.000013 4 H -0.000351 -0.002639 -0.000345 -0.000100 5 H -0.000607 0.003074 0.001496 0.000013 6 C -0.004555 -0.009109 0.003991 0.000177 7 H 0.001897 -0.001636 -0.000141 0.000068 8 H -0.000033 0.002915 0.001776 0.000020 9 H 0.001414 0.001226 -0.000537 -0.000224 10 C 0.423570 -0.009109 0.003991 0.000177 11 H -0.008245 0.002915 0.001776 0.000020 12 H -0.021142 -0.001636 -0.000141 0.000068 13 H 0.647501 0.001226 -0.000537 -0.000224 14 H 0.001226 0.496087 0.294091 -0.003607 15 S -0.000537 0.294091 15.658408 0.343831 16 H -0.000224 -0.003607 0.343831 0.600133 Mulliken charges: 1 1 N -0.183552 2 C -0.016317 3 H 0.031085 4 H 0.011595 5 H 0.031085 6 C 0.007419 7 H 0.028044 8 H 0.034750 9 H 0.026550 10 C 0.007419 11 H 0.034750 12 H 0.028044 13 H 0.026550 14 H 0.146833 15 S -0.270572 16 H 0.056318 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183552 2 C 0.057447 6 C 0.096763 10 C 0.096763 15 S -0.067421 APT charges: 1 1 N -0.730223 2 C 0.319141 3 H -0.008670 4 H -0.080309 5 H -0.008670 6 C 0.326149 7 H -0.084058 8 H -0.008124 9 H -0.013138 10 C 0.326149 11 H -0.008124 12 H -0.084058 13 H -0.013138 14 H 0.361666 15 S -0.326754 16 H 0.032163 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730223 2 C 0.221493 6 C 0.220827 10 C 0.220827 15 S 0.067076 Electronic spatial extent (au): = 929.4570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6733 Y= -0.8242 Z= 0.0000 Tot= 2.7974 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8848 YY= -39.8614 ZZ= -43.0184 XY= -2.7277 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6299 YY= 3.3934 ZZ= 0.2365 XY= -2.7277 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1545 YYY= -1.7408 ZZZ= 0.0000 XYY= 1.6568 XXY= -8.2219 XXZ= 0.0000 XZZ= -6.1401 YZZ= 0.0058 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8304 YYYY= -220.4273 ZZZZ= -219.9219 XXXY= -48.3614 XXXZ= 0.0000 YYYX= -27.0026 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.4308 XXZZ= -198.1738 YYZZ= -74.0971 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6301 N-N= 2.356414636427D+02 E-N=-1.825770810401D+03 KE= 5.723939825247D+02 Exact polarizability: 90.689 0.784 74.260 0.000 0.000 75.371 Approx polarizability: 117.863 -0.316 106.450 0.000 0.000 102.989 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000007045 0.001328862 0.000000001 2 6 0.000491022 -0.001094399 0.000000000 3 1 -0.000015933 -0.000046574 0.000001695 4 1 0.000025978 -0.000152627 0.000000000 5 1 -0.000015933 -0.000046574 -0.000001695 6 6 -0.000245776 0.000229985 0.000778403 7 1 -0.000013296 -0.000114264 0.000022662 8 1 -0.000040517 -0.000165552 0.000179727 9 1 0.000054522 0.000054983 -0.000192164 10 6 -0.000245777 0.000229984 -0.000778404 11 1 -0.000040517 -0.000165552 -0.000179727 12 1 -0.000013296 -0.000114264 -0.000022663 13 1 0.000054522 0.000054983 0.000192164 14 1 -0.000001260 0.000007283 0.000000000 15 16 -0.000009050 -0.000007661 0.000000000 16 1 0.000008264 0.000001386 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001328862 RMS 0.000319775 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 14 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6527842236 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6416959072 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 -0.000160 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016605374 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68359296D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.75D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.62D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.89D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20085 -10.20061 -10.20041 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93968 Alpha occ. eigenvalues -- -0.72153 -0.72130 -0.71536 -0.60715 -0.48920 Alpha occ. eigenvalues -- -0.48374 -0.48348 -0.41745 -0.40990 -0.40927 Alpha occ. eigenvalues -- -0.38494 -0.37936 -0.37915 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05433 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08302 0.08847 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10615 0.10811 0.11462 0.12243 0.12463 Alpha virt. eigenvalues -- 0.13903 0.14109 0.16267 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17496 0.18314 0.19542 0.19615 0.19752 Alpha virt. eigenvalues -- 0.19827 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23231 0.24273 0.24860 0.25257 0.25610 Alpha virt. eigenvalues -- 0.26193 0.26524 0.26609 0.26635 0.27257 Alpha virt. eigenvalues -- 0.28086 0.28644 0.28727 0.28758 0.29515 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31212 0.32433 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34354 0.34401 0.35680 Alpha virt. eigenvalues -- 0.35799 0.36492 0.36866 0.37175 0.37340 Alpha virt. eigenvalues -- 0.38220 0.38887 0.38895 0.40233 0.41344 Alpha virt. eigenvalues -- 0.42184 0.42989 0.43034 0.44202 0.44654 Alpha virt. eigenvalues -- 0.44801 0.46075 0.46102 0.47096 0.47615 Alpha virt. eigenvalues -- 0.48051 0.48693 0.49198 0.49875 0.49899 Alpha virt. eigenvalues -- 0.50963 0.52643 0.53929 0.54639 0.55566 Alpha virt. eigenvalues -- 0.55780 0.56292 0.56870 0.57601 0.58191 Alpha virt. eigenvalues -- 0.59767 0.59862 0.60201 0.61201 0.63765 Alpha virt. eigenvalues -- 0.64418 0.64640 0.65122 0.67449 0.67575 Alpha virt. eigenvalues -- 0.67955 0.73409 0.73666 0.74549 0.75036 Alpha virt. eigenvalues -- 0.76833 0.78268 0.78685 0.79447 0.81233 Alpha virt. eigenvalues -- 0.81899 0.82920 0.83214 0.84267 0.87191 Alpha virt. eigenvalues -- 0.87709 0.88221 0.88338 0.88904 0.91486 Alpha virt. eigenvalues -- 0.92777 0.93333 0.93376 0.96488 0.97384 Alpha virt. eigenvalues -- 0.99227 0.99308 1.00747 1.01091 1.02730 Alpha virt. eigenvalues -- 1.03026 1.03984 1.04657 1.04828 1.05937 Alpha virt. eigenvalues -- 1.06618 1.08890 1.09457 1.09846 1.10503 Alpha virt. eigenvalues -- 1.11212 1.12301 1.12918 1.12994 1.14228 Alpha virt. eigenvalues -- 1.15964 1.16125 1.17707 1.18744 1.19121 Alpha virt. eigenvalues -- 1.21192 1.23615 1.23750 1.24720 1.24803 Alpha virt. eigenvalues -- 1.25458 1.26047 1.26632 1.29943 1.31674 Alpha virt. eigenvalues -- 1.32255 1.32283 1.32915 1.36155 1.37583 Alpha virt. eigenvalues -- 1.37904 1.38343 1.40563 1.42125 1.44176 Alpha virt. eigenvalues -- 1.44299 1.45691 1.45843 1.47258 1.47942 Alpha virt. eigenvalues -- 1.49405 1.49846 1.50245 1.56897 1.57533 Alpha virt. eigenvalues -- 1.58776 1.59963 1.60981 1.61369 1.65519 Alpha virt. eigenvalues -- 1.66238 1.67803 1.73397 1.75781 1.80046 Alpha virt. eigenvalues -- 1.80417 1.83664 1.84181 1.84485 1.88748 Alpha virt. eigenvalues -- 1.89347 1.89830 1.94995 1.98649 1.99055 Alpha virt. eigenvalues -- 2.00180 2.03430 2.04060 2.04277 2.05701 Alpha virt. eigenvalues -- 2.06759 2.07789 2.09475 2.09928 2.13871 Alpha virt. eigenvalues -- 2.14757 2.14977 2.16217 2.16578 2.17019 Alpha virt. eigenvalues -- 2.17846 2.20406 2.20825 2.22354 2.23583 Alpha virt. eigenvalues -- 2.24208 2.26044 2.26119 2.27475 2.29415 Alpha virt. eigenvalues -- 2.30027 2.31727 2.33495 2.34069 2.34450 Alpha virt. eigenvalues -- 2.37159 2.37912 2.38573 2.40562 2.42909 Alpha virt. eigenvalues -- 2.44029 2.47478 2.48432 2.51316 2.52784 Alpha virt. eigenvalues -- 2.52862 2.54413 2.54621 2.55216 2.56130 Alpha virt. eigenvalues -- 2.56752 2.57449 2.58675 2.60983 2.62243 Alpha virt. eigenvalues -- 2.66726 2.68333 2.68419 2.69338 2.70231 Alpha virt. eigenvalues -- 2.70560 2.71167 2.71275 2.73778 2.76914 Alpha virt. eigenvalues -- 2.77730 2.79550 2.81096 2.82287 2.83596 Alpha virt. eigenvalues -- 2.84478 2.87735 2.87796 2.87973 2.90076 Alpha virt. eigenvalues -- 2.90101 2.91939 2.92608 2.93073 2.94306 Alpha virt. eigenvalues -- 2.95725 2.96200 2.96564 2.99051 2.99443 Alpha virt. eigenvalues -- 3.01102 3.01555 3.02035 3.02801 3.04352 Alpha virt. eigenvalues -- 3.05442 3.06706 3.06951 3.07511 3.09831 Alpha virt. eigenvalues -- 3.12698 3.15595 3.16756 3.17828 3.18436 Alpha virt. eigenvalues -- 3.19496 3.20538 3.24698 3.25126 3.26730 Alpha virt. eigenvalues -- 3.27782 3.30965 3.31578 3.32631 3.33090 Alpha virt. eigenvalues -- 3.33133 3.35244 3.36236 3.38707 3.40095 Alpha virt. eigenvalues -- 3.40412 3.41797 3.44904 3.45163 3.46251 Alpha virt. eigenvalues -- 3.47141 3.49722 3.50216 3.55110 3.55181 Alpha virt. eigenvalues -- 3.55453 3.55704 3.58270 3.58987 3.62454 Alpha virt. eigenvalues -- 3.62719 3.66596 3.67316 3.67483 3.69629 Alpha virt. eigenvalues -- 3.74956 3.75176 3.76427 3.76768 3.81319 Alpha virt. eigenvalues -- 3.81728 3.82209 3.90692 3.90987 3.91060 Alpha virt. eigenvalues -- 3.95243 3.95849 3.96557 3.97044 3.98003 Alpha virt. eigenvalues -- 3.99939 4.01604 4.03019 4.03824 4.07602 Alpha virt. eigenvalues -- 4.09017 4.09066 4.14027 4.14191 4.21058 Alpha virt. eigenvalues -- 4.21390 4.24925 4.25787 4.29462 4.37167 Alpha virt. eigenvalues -- 4.42499 4.44123 4.48028 4.48634 4.53605 Alpha virt. eigenvalues -- 4.60467 4.81673 4.83107 4.90579 5.10779 Alpha virt. eigenvalues -- 5.11402 5.15638 5.18504 5.28513 5.28790 Alpha virt. eigenvalues -- 5.46265 5.46536 5.52471 5.52611 5.57482 Alpha virt. eigenvalues -- 5.58761 5.69128 5.69293 5.72530 5.73119 Alpha virt. eigenvalues -- 5.76937 5.77424 5.77793 5.77968 5.79577 Alpha virt. eigenvalues -- 5.81840 5.82349 5.83429 5.83597 5.84066 Alpha virt. eigenvalues -- 5.85789 5.87535 5.90521 5.90721 5.90825 Alpha virt. eigenvalues -- 5.92867 5.93004 5.93317 5.94363 5.95068 Alpha virt. eigenvalues -- 5.99655 5.99974 6.05274 6.05749 6.06082 Alpha virt. eigenvalues -- 6.06546 6.06681 6.13361 6.14356 6.17231 Alpha virt. eigenvalues -- 6.21288 6.23097 6.23709 6.23871 6.26408 Alpha virt. eigenvalues -- 6.27001 6.28006 6.30287 6.30630 6.32306 Alpha virt. eigenvalues -- 6.33591 6.35469 6.35620 6.36747 6.38197 Alpha virt. eigenvalues -- 6.38693 6.39205 6.43313 6.45974 6.46664 Alpha virt. eigenvalues -- 6.47615 6.47967 6.50205 6.51086 6.52330 Alpha virt. eigenvalues -- 6.55402 6.55848 6.59818 6.64600 6.65312 Alpha virt. eigenvalues -- 6.68607 6.68781 6.69606 6.70374 6.75032 Alpha virt. eigenvalues -- 6.75440 6.76647 6.80016 6.80528 6.82721 Alpha virt. eigenvalues -- 6.83098 6.85127 6.87530 6.88086 6.94227 Alpha virt. eigenvalues -- 6.99947 7.01223 7.01800 7.05740 7.06117 Alpha virt. eigenvalues -- 7.08622 7.16534 7.17501 7.22103 7.24505 Alpha virt. eigenvalues -- 7.25732 7.36561 7.37068 7.37432 7.38090 Alpha virt. eigenvalues -- 7.39781 7.40142 7.40305 7.42395 7.43557 Alpha virt. eigenvalues -- 7.43984 7.48341 7.48512 7.48709 7.49873 Alpha virt. eigenvalues -- 7.50142 7.50432 7.50542 7.57231 7.57387 Alpha virt. eigenvalues -- 7.63410 7.66357 7.66708 7.68748 7.72619 Alpha virt. eigenvalues -- 7.73432 7.73959 7.75609 7.78255 7.80048 Alpha virt. eigenvalues -- 7.80352 7.81584 7.82462 7.85005 7.86021 Alpha virt. eigenvalues -- 7.86198 7.95366 7.96356 7.97046 7.98711 Alpha virt. eigenvalues -- 7.98819 7.99436 8.02050 8.03405 8.04192 Alpha virt. eigenvalues -- 8.05416 8.05780 8.07821 8.09388 8.13432 Alpha virt. eigenvalues -- 8.13596 8.14235 8.14659 8.17046 8.18680 Alpha virt. eigenvalues -- 8.19247 8.19394 8.22259 8.22418 8.23658 Alpha virt. eigenvalues -- 8.23786 8.26926 8.33796 8.36367 8.36662 Alpha virt. eigenvalues -- 8.38937 8.39636 8.40317 8.41335 8.41824 Alpha virt. eigenvalues -- 8.44971 8.45750 8.48036 8.48407 8.49437 Alpha virt. eigenvalues -- 8.49664 8.51444 8.51809 8.52169 8.52797 Alpha virt. eigenvalues -- 8.54325 8.57982 8.58877 8.58945 8.60409 Alpha virt. eigenvalues -- 8.60758 8.63799 8.66979 8.67666 8.71048 Alpha virt. eigenvalues -- 8.73462 8.79468 8.85579 8.85841 8.87872 Alpha virt. eigenvalues -- 8.89576 8.89820 8.90641 8.91481 8.91941 Alpha virt. eigenvalues -- 8.93687 8.96757 8.98161 8.98397 9.00652 Alpha virt. eigenvalues -- 9.01929 9.03649 9.05573 9.06078 9.07400 Alpha virt. eigenvalues -- 9.08931 9.13270 9.13557 9.13733 9.16616 Alpha virt. eigenvalues -- 9.17162 9.23305 9.31584 9.42914 9.43561 Alpha virt. eigenvalues -- 9.48856 9.67728 9.72887 9.73503 9.76992 Alpha virt. eigenvalues -- 9.79337 9.79511 9.81263 9.83840 9.84660 Alpha virt. eigenvalues -- 9.85353 9.88380 9.88559 9.88798 9.90419 Alpha virt. eigenvalues -- 9.91136 9.93495 9.94851 9.95270 10.12123 Alpha virt. eigenvalues -- 10.12588 10.13093 10.22536 10.22571 10.25988 Alpha virt. eigenvalues -- 10.27746 10.28072 10.32766 10.40844 10.42972 Alpha virt. eigenvalues -- 10.44870 10.46018 10.58311 10.58681 10.62298 Alpha virt. eigenvalues -- 10.62443 10.68569 10.71198 10.78011 11.01341 Alpha virt. eigenvalues -- 11.35371 11.36308 12.09023 12.29645 12.33115 Alpha virt. eigenvalues -- 12.33826 12.35112 12.35571 12.44274 13.29095 Alpha virt. eigenvalues -- 13.36607 13.36876 24.76583 28.76146 29.05409 Alpha virt. eigenvalues -- 29.09809 29.09985 29.14187 29.18874 38.10148 Alpha virt. eigenvalues -- 84.18534 148.14824 148.15382 148.15663 197.46196 Alpha virt. eigenvalues -- 451.22641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929280 0.221921 -0.054053 -0.052065 -0.054507 0.236600 2 C 0.221921 4.663991 0.428219 0.434046 0.427566 -0.069245 3 H -0.054053 0.428219 0.635578 -0.022301 -0.012723 -0.003658 4 H -0.052065 0.434046 -0.022301 0.632873 -0.021868 0.003068 5 H -0.054507 0.427566 -0.012723 -0.021868 0.637045 -0.008619 6 C 0.236600 -0.069245 -0.003658 0.003068 -0.008619 4.637607 7 H -0.053558 0.003790 0.001036 0.006751 -0.000488 0.437164 8 H -0.052074 -0.005213 0.002866 0.001162 -0.000044 0.422620 9 H -0.056096 -0.010062 -0.000624 -0.000370 -0.000946 0.423257 10 C 0.237894 -0.068895 -0.008410 0.002990 -0.003796 -0.072656 11 H -0.051663 -0.005352 -0.000031 0.001155 0.002783 -0.008303 12 H -0.052854 0.003814 -0.000458 0.006694 0.001046 0.004211 13 H -0.055220 -0.009851 -0.000909 -0.000345 -0.000598 -0.004587 14 H 0.086214 -0.009807 0.003028 -0.002612 0.003107 -0.009044 15 S -0.050824 0.012164 0.001516 -0.000361 0.001472 0.003916 16 H 0.004382 -0.001070 0.000011 -0.000100 0.000013 0.000179 7 8 9 10 11 12 1 N -0.053558 -0.052074 -0.056096 0.237894 -0.051663 -0.052854 2 C 0.003790 -0.005213 -0.010062 -0.068895 -0.005352 0.003814 3 H 0.001036 0.002866 -0.000624 -0.008410 -0.000031 -0.000458 4 H 0.006751 0.001162 -0.000370 0.002990 0.001155 0.006694 5 H -0.000488 -0.000044 -0.000946 -0.003796 0.002783 0.001046 6 C 0.437164 0.422620 0.423257 -0.072656 -0.008303 0.004211 7 H 0.610361 -0.024146 -0.020851 0.004118 -0.000243 0.007901 8 H -0.024146 0.633131 -0.008241 -0.008316 -0.000928 -0.000244 9 H -0.020851 -0.008241 0.648693 -0.004652 -0.000019 0.001905 10 C 0.004118 -0.008316 -0.004652 4.637805 0.421910 0.436839 11 H -0.000243 -0.000928 -0.000019 0.421910 0.632980 -0.024066 12 H 0.007901 -0.000244 0.001905 0.436839 -0.024066 0.609650 13 H 0.001888 -0.000029 0.001353 0.423104 -0.008239 -0.021154 14 H -0.001626 0.002867 0.001235 -0.009254 0.002923 -0.001656 15 S -0.000147 0.001803 -0.000557 0.004161 0.001789 -0.000121 16 H 0.000070 0.000023 -0.000222 0.000181 0.000021 0.000068 13 14 15 16 1 N -0.055220 0.086214 -0.050824 0.004382 2 C -0.009851 -0.009807 0.012164 -0.001070 3 H -0.000909 0.003028 0.001516 0.000011 4 H -0.000345 -0.002612 -0.000361 -0.000100 5 H -0.000598 0.003107 0.001472 0.000013 6 C -0.004587 -0.009044 0.003916 0.000179 7 H 0.001888 -0.001626 -0.000147 0.000070 8 H -0.000029 0.002867 0.001803 0.000023 9 H 0.001353 0.001235 -0.000557 -0.000222 10 C 0.423104 -0.009254 0.004161 0.000181 11 H -0.008239 0.002923 0.001789 0.000021 12 H -0.021154 -0.001656 -0.000121 0.000068 13 H 0.647156 0.001239 -0.000539 -0.000229 14 H 0.001239 0.496174 0.294047 -0.003659 15 S -0.000539 0.294047 15.658408 0.343837 16 H -0.000229 -0.003659 0.343837 0.600181 Mulliken charges: 1 1 N -0.183378 2 C -0.016017 3 H 0.030913 4 H 0.011285 5 H 0.030556 6 C 0.007490 7 H 0.027978 8 H 0.034762 9 H 0.026196 10 C 0.006975 11 H 0.035279 12 H 0.028425 13 H 0.026960 14 H 0.146825 15 S -0.270565 16 H 0.056314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183378 2 C 0.056737 6 C 0.096427 10 C 0.097640 15 S -0.067426 APT charges: 1 1 N -0.730215 2 C 0.320280 3 H -0.008823 4 H -0.080936 5 H -0.009033 6 C 0.326581 7 H -0.084290 8 H -0.008082 9 H -0.013384 10 C 0.324544 11 H -0.007731 12 H -0.083183 13 H -0.012816 14 H 0.361698 15 S -0.326765 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730215 2 C 0.221488 6 C 0.220826 10 C 0.220813 15 S 0.067087 Electronic spatial extent (au): = 929.4597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6736 Y= -0.8315 Z= -0.0072 Tot= 2.7999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8849 YY= -39.8777 ZZ= -43.0009 XY= -2.7119 XZ= 0.0164 YZ= 0.0180 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6304 YY= 3.3768 ZZ= 0.2536 XY= -2.7119 XZ= 0.0164 YZ= 0.0180 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1566 YYY= -1.7385 ZZZ= 0.0001 XYY= 1.6766 XXY= -8.2628 XXZ= -0.0384 XZZ= -6.1632 YZZ= 0.0039 YYZ= -0.0028 XYZ= -0.0236 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8319 YYYY= -220.3637 ZZZZ= -219.9080 XXXY= -48.2665 XXXZ= 0.1076 YYYX= -27.0192 YYYZ= 0.0270 ZZZX= -0.0105 ZZZY= -0.0508 XXYY= -179.4374 XXZZ= -198.1622 YYZZ= -74.1355 XXYZ= 0.0159 YYXZ= 0.0000 ZZXY= -8.6321 N-N= 2.356416959072D+02 E-N=-1.825771293334D+03 KE= 5.723939759103D+02 Exact polarizability: 90.691 0.787 74.234 0.003 0.025 75.397 Approx polarizability: 117.866 -0.312 106.405 0.005 0.043 103.033 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000004190 0.000007520 -0.001329594 2 6 0.000001150 0.000002689 -0.000679437 3 1 0.000053647 -0.000249996 0.000057034 4 1 0.000000722 -0.000000217 0.000101338 5 1 -0.000055441 0.000248254 0.000062100 6 6 -0.000436678 -0.000774669 0.000657454 7 1 -0.000022781 -0.000023782 0.000143779 8 1 0.000042984 0.000066769 -0.000062563 9 1 -0.000011974 -0.000054458 0.000159805 10 6 0.000433771 0.000767562 0.000644918 11 1 -0.000043987 -0.000068251 -0.000060194 12 1 0.000022693 0.000023667 0.000143249 13 1 0.000011685 0.000054845 0.000159210 14 1 0.000000091 0.000000081 0.000008845 15 16 -0.000000205 0.000000087 -0.000006566 16 1 0.000000132 -0.000000101 0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001329594 RMS 0.000319971 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 15 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6527842224 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6416959061 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016605374 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68359296D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 31 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.75D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.63D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 5.01D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 280 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20085 -10.20061 -10.20041 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93968 Alpha occ. eigenvalues -- -0.72153 -0.72130 -0.71536 -0.60715 -0.48920 Alpha occ. eigenvalues -- -0.48374 -0.48348 -0.41745 -0.40990 -0.40927 Alpha occ. eigenvalues -- -0.38494 -0.37936 -0.37915 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05433 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08302 0.08847 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10615 0.10811 0.11462 0.12243 0.12463 Alpha virt. eigenvalues -- 0.13903 0.14109 0.16267 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17496 0.18314 0.19542 0.19615 0.19752 Alpha virt. eigenvalues -- 0.19827 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23231 0.24273 0.24860 0.25257 0.25610 Alpha virt. eigenvalues -- 0.26193 0.26524 0.26609 0.26635 0.27257 Alpha virt. eigenvalues -- 0.28086 0.28644 0.28727 0.28758 0.29515 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31212 0.32433 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34354 0.34401 0.35680 Alpha virt. eigenvalues -- 0.35799 0.36492 0.36866 0.37175 0.37340 Alpha virt. eigenvalues -- 0.38220 0.38887 0.38895 0.40233 0.41344 Alpha virt. eigenvalues -- 0.42184 0.42989 0.43034 0.44202 0.44654 Alpha virt. eigenvalues -- 0.44801 0.46075 0.46102 0.47096 0.47615 Alpha virt. eigenvalues -- 0.48051 0.48693 0.49198 0.49875 0.49899 Alpha virt. eigenvalues -- 0.50963 0.52643 0.53929 0.54639 0.55566 Alpha virt. eigenvalues -- 0.55780 0.56292 0.56870 0.57601 0.58191 Alpha virt. eigenvalues -- 0.59767 0.59862 0.60201 0.61201 0.63765 Alpha virt. eigenvalues -- 0.64418 0.64640 0.65122 0.67449 0.67575 Alpha virt. eigenvalues -- 0.67955 0.73409 0.73666 0.74549 0.75036 Alpha virt. eigenvalues -- 0.76833 0.78268 0.78685 0.79447 0.81233 Alpha virt. eigenvalues -- 0.81899 0.82920 0.83214 0.84267 0.87191 Alpha virt. eigenvalues -- 0.87709 0.88221 0.88338 0.88904 0.91486 Alpha virt. eigenvalues -- 0.92777 0.93333 0.93376 0.96488 0.97384 Alpha virt. eigenvalues -- 0.99227 0.99308 1.00747 1.01091 1.02730 Alpha virt. eigenvalues -- 1.03026 1.03984 1.04657 1.04828 1.05937 Alpha virt. eigenvalues -- 1.06618 1.08890 1.09457 1.09846 1.10503 Alpha virt. eigenvalues -- 1.11212 1.12301 1.12918 1.12994 1.14228 Alpha virt. eigenvalues -- 1.15964 1.16125 1.17707 1.18744 1.19121 Alpha virt. eigenvalues -- 1.21192 1.23615 1.23750 1.24720 1.24803 Alpha virt. eigenvalues -- 1.25458 1.26047 1.26632 1.29943 1.31674 Alpha virt. eigenvalues -- 1.32255 1.32283 1.32915 1.36155 1.37583 Alpha virt. eigenvalues -- 1.37904 1.38343 1.40563 1.42125 1.44176 Alpha virt. eigenvalues -- 1.44299 1.45691 1.45843 1.47258 1.47942 Alpha virt. eigenvalues -- 1.49405 1.49846 1.50245 1.56897 1.57533 Alpha virt. eigenvalues -- 1.58776 1.59963 1.60981 1.61369 1.65519 Alpha virt. eigenvalues -- 1.66238 1.67803 1.73397 1.75781 1.80046 Alpha virt. eigenvalues -- 1.80417 1.83664 1.84181 1.84485 1.88748 Alpha virt. eigenvalues -- 1.89347 1.89830 1.94995 1.98649 1.99055 Alpha virt. eigenvalues -- 2.00180 2.03430 2.04060 2.04277 2.05701 Alpha virt. eigenvalues -- 2.06759 2.07789 2.09475 2.09928 2.13871 Alpha virt. eigenvalues -- 2.14757 2.14977 2.16217 2.16578 2.17019 Alpha virt. eigenvalues -- 2.17846 2.20406 2.20825 2.22354 2.23583 Alpha virt. eigenvalues -- 2.24208 2.26044 2.26119 2.27475 2.29415 Alpha virt. eigenvalues -- 2.30027 2.31727 2.33495 2.34069 2.34450 Alpha virt. eigenvalues -- 2.37159 2.37912 2.38573 2.40562 2.42909 Alpha virt. eigenvalues -- 2.44029 2.47478 2.48432 2.51316 2.52784 Alpha virt. eigenvalues -- 2.52862 2.54413 2.54621 2.55216 2.56130 Alpha virt. eigenvalues -- 2.56752 2.57449 2.58675 2.60983 2.62243 Alpha virt. eigenvalues -- 2.66726 2.68333 2.68419 2.69338 2.70231 Alpha virt. eigenvalues -- 2.70560 2.71167 2.71275 2.73778 2.76914 Alpha virt. eigenvalues -- 2.77730 2.79550 2.81096 2.82287 2.83596 Alpha virt. eigenvalues -- 2.84478 2.87735 2.87796 2.87973 2.90076 Alpha virt. eigenvalues -- 2.90101 2.91939 2.92608 2.93073 2.94306 Alpha virt. eigenvalues -- 2.95725 2.96200 2.96564 2.99051 2.99443 Alpha virt. eigenvalues -- 3.01102 3.01555 3.02035 3.02801 3.04352 Alpha virt. eigenvalues -- 3.05442 3.06706 3.06951 3.07511 3.09831 Alpha virt. eigenvalues -- 3.12698 3.15595 3.16756 3.17828 3.18436 Alpha virt. eigenvalues -- 3.19496 3.20538 3.24698 3.25126 3.26730 Alpha virt. eigenvalues -- 3.27782 3.30965 3.31578 3.32631 3.33090 Alpha virt. eigenvalues -- 3.33133 3.35244 3.36236 3.38707 3.40095 Alpha virt. eigenvalues -- 3.40412 3.41797 3.44904 3.45163 3.46251 Alpha virt. eigenvalues -- 3.47141 3.49722 3.50216 3.55110 3.55181 Alpha virt. eigenvalues -- 3.55453 3.55704 3.58270 3.58987 3.62454 Alpha virt. eigenvalues -- 3.62719 3.66596 3.67316 3.67483 3.69629 Alpha virt. eigenvalues -- 3.74956 3.75176 3.76427 3.76768 3.81319 Alpha virt. eigenvalues -- 3.81728 3.82209 3.90692 3.90987 3.91060 Alpha virt. eigenvalues -- 3.95243 3.95849 3.96557 3.97044 3.98003 Alpha virt. eigenvalues -- 3.99939 4.01604 4.03019 4.03824 4.07602 Alpha virt. eigenvalues -- 4.09017 4.09066 4.14027 4.14191 4.21058 Alpha virt. eigenvalues -- 4.21390 4.24925 4.25787 4.29462 4.37167 Alpha virt. eigenvalues -- 4.42499 4.44123 4.48028 4.48634 4.53605 Alpha virt. eigenvalues -- 4.60467 4.81673 4.83107 4.90579 5.10779 Alpha virt. eigenvalues -- 5.11402 5.15638 5.18504 5.28513 5.28790 Alpha virt. eigenvalues -- 5.46265 5.46536 5.52471 5.52611 5.57482 Alpha virt. eigenvalues -- 5.58761 5.69128 5.69293 5.72530 5.73119 Alpha virt. eigenvalues -- 5.76937 5.77424 5.77793 5.77968 5.79577 Alpha virt. eigenvalues -- 5.81840 5.82349 5.83429 5.83597 5.84066 Alpha virt. eigenvalues -- 5.85789 5.87535 5.90521 5.90721 5.90825 Alpha virt. eigenvalues -- 5.92867 5.93004 5.93317 5.94363 5.95068 Alpha virt. eigenvalues -- 5.99655 5.99974 6.05274 6.05749 6.06082 Alpha virt. eigenvalues -- 6.06546 6.06681 6.13361 6.14356 6.17231 Alpha virt. eigenvalues -- 6.21288 6.23097 6.23709 6.23871 6.26408 Alpha virt. eigenvalues -- 6.27001 6.28006 6.30287 6.30630 6.32306 Alpha virt. eigenvalues -- 6.33591 6.35469 6.35620 6.36747 6.38197 Alpha virt. eigenvalues -- 6.38693 6.39205 6.43313 6.45974 6.46664 Alpha virt. eigenvalues -- 6.47615 6.47967 6.50205 6.51086 6.52330 Alpha virt. eigenvalues -- 6.55402 6.55848 6.59818 6.64600 6.65312 Alpha virt. eigenvalues -- 6.68607 6.68781 6.69606 6.70374 6.75032 Alpha virt. eigenvalues -- 6.75440 6.76647 6.80016 6.80528 6.82721 Alpha virt. eigenvalues -- 6.83098 6.85127 6.87530 6.88086 6.94227 Alpha virt. eigenvalues -- 6.99947 7.01223 7.01800 7.05740 7.06117 Alpha virt. eigenvalues -- 7.08622 7.16534 7.17501 7.22103 7.24505 Alpha virt. eigenvalues -- 7.25732 7.36561 7.37068 7.37432 7.38090 Alpha virt. eigenvalues -- 7.39781 7.40142 7.40305 7.42395 7.43557 Alpha virt. eigenvalues -- 7.43984 7.48341 7.48512 7.48709 7.49873 Alpha virt. eigenvalues -- 7.50142 7.50432 7.50542 7.57231 7.57387 Alpha virt. eigenvalues -- 7.63410 7.66357 7.66708 7.68748 7.72619 Alpha virt. eigenvalues -- 7.73432 7.73959 7.75609 7.78255 7.80048 Alpha virt. eigenvalues -- 7.80352 7.81584 7.82462 7.85005 7.86021 Alpha virt. eigenvalues -- 7.86198 7.95366 7.96356 7.97046 7.98711 Alpha virt. eigenvalues -- 7.98819 7.99436 8.02050 8.03405 8.04192 Alpha virt. eigenvalues -- 8.05416 8.05780 8.07821 8.09388 8.13432 Alpha virt. eigenvalues -- 8.13596 8.14235 8.14659 8.17046 8.18680 Alpha virt. eigenvalues -- 8.19247 8.19394 8.22259 8.22418 8.23658 Alpha virt. eigenvalues -- 8.23786 8.26926 8.33796 8.36367 8.36662 Alpha virt. eigenvalues -- 8.38937 8.39636 8.40317 8.41335 8.41824 Alpha virt. eigenvalues -- 8.44971 8.45750 8.48036 8.48407 8.49437 Alpha virt. eigenvalues -- 8.49664 8.51444 8.51809 8.52169 8.52797 Alpha virt. eigenvalues -- 8.54325 8.57982 8.58877 8.58945 8.60409 Alpha virt. eigenvalues -- 8.60758 8.63799 8.66979 8.67666 8.71048 Alpha virt. eigenvalues -- 8.73462 8.79468 8.85579 8.85841 8.87872 Alpha virt. eigenvalues -- 8.89576 8.89820 8.90641 8.91481 8.91941 Alpha virt. eigenvalues -- 8.93687 8.96757 8.98161 8.98397 9.00652 Alpha virt. eigenvalues -- 9.01929 9.03649 9.05573 9.06078 9.07400 Alpha virt. eigenvalues -- 9.08931 9.13270 9.13557 9.13733 9.16616 Alpha virt. eigenvalues -- 9.17162 9.23305 9.31584 9.42914 9.43561 Alpha virt. eigenvalues -- 9.48856 9.67728 9.72887 9.73503 9.76992 Alpha virt. eigenvalues -- 9.79337 9.79511 9.81263 9.83840 9.84660 Alpha virt. eigenvalues -- 9.85353 9.88380 9.88559 9.88798 9.90419 Alpha virt. eigenvalues -- 9.91136 9.93495 9.94851 9.95270 10.12123 Alpha virt. eigenvalues -- 10.12588 10.13093 10.22536 10.22571 10.25988 Alpha virt. eigenvalues -- 10.27746 10.28072 10.32766 10.40844 10.42972 Alpha virt. eigenvalues -- 10.44870 10.46018 10.58311 10.58681 10.62298 Alpha virt. eigenvalues -- 10.62443 10.68569 10.71198 10.78011 11.01341 Alpha virt. eigenvalues -- 11.35371 11.36308 12.09023 12.29645 12.33115 Alpha virt. eigenvalues -- 12.33826 12.35112 12.35571 12.44274 13.29095 Alpha virt. eigenvalues -- 13.36607 13.36876 24.76583 28.76146 29.05409 Alpha virt. eigenvalues -- 29.09809 29.09985 29.14187 29.18874 38.10148 Alpha virt. eigenvalues -- 84.18534 148.14824 148.15382 148.15663 197.46196 Alpha virt. eigenvalues -- 451.22641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929280 0.221921 -0.054507 -0.052065 -0.054053 0.237894 2 C 0.221921 4.663991 0.427566 0.434046 0.428219 -0.068895 3 H -0.054507 0.427566 0.637045 -0.021868 -0.012723 -0.003796 4 H -0.052065 0.434046 -0.021868 0.632873 -0.022301 0.002990 5 H -0.054053 0.428219 -0.012723 -0.022301 0.635578 -0.008410 6 C 0.237894 -0.068895 -0.003796 0.002990 -0.008410 4.637805 7 H -0.052854 0.003814 0.001046 0.006694 -0.000458 0.436839 8 H -0.051663 -0.005352 0.002783 0.001155 -0.000031 0.421910 9 H -0.055220 -0.009851 -0.000598 -0.000345 -0.000909 0.423104 10 C 0.236600 -0.069245 -0.008619 0.003068 -0.003658 -0.072656 11 H -0.052074 -0.005213 -0.000044 0.001162 0.002866 -0.008316 12 H -0.053558 0.003790 -0.000488 0.006751 0.001036 0.004118 13 H -0.056096 -0.010062 -0.000946 -0.000370 -0.000624 -0.004652 14 H 0.086214 -0.009807 0.003107 -0.002612 0.003028 -0.009254 15 S -0.050824 0.012164 0.001472 -0.000361 0.001516 0.004161 16 H 0.004382 -0.001070 0.000013 -0.000100 0.000011 0.000181 7 8 9 10 11 12 1 N -0.052854 -0.051663 -0.055220 0.236600 -0.052074 -0.053558 2 C 0.003814 -0.005352 -0.009851 -0.069245 -0.005213 0.003790 3 H 0.001046 0.002783 -0.000598 -0.008619 -0.000044 -0.000488 4 H 0.006694 0.001155 -0.000345 0.003068 0.001162 0.006751 5 H -0.000458 -0.000031 -0.000909 -0.003658 0.002866 0.001036 6 C 0.436839 0.421910 0.423104 -0.072656 -0.008316 0.004118 7 H 0.609650 -0.024066 -0.021154 0.004211 -0.000244 0.007901 8 H -0.024066 0.632980 -0.008239 -0.008303 -0.000928 -0.000243 9 H -0.021154 -0.008239 0.647156 -0.004587 -0.000029 0.001888 10 C 0.004211 -0.008303 -0.004587 4.637607 0.422620 0.437164 11 H -0.000244 -0.000928 -0.000029 0.422620 0.633131 -0.024146 12 H 0.007901 -0.000243 0.001888 0.437164 -0.024146 0.610361 13 H 0.001905 -0.000019 0.001353 0.423257 -0.008241 -0.020851 14 H -0.001656 0.002923 0.001239 -0.009044 0.002867 -0.001626 15 S -0.000121 0.001789 -0.000539 0.003916 0.001803 -0.000147 16 H 0.000068 0.000021 -0.000229 0.000179 0.000023 0.000070 13 14 15 16 1 N -0.056096 0.086214 -0.050824 0.004382 2 C -0.010062 -0.009807 0.012164 -0.001070 3 H -0.000946 0.003107 0.001472 0.000013 4 H -0.000370 -0.002612 -0.000361 -0.000100 5 H -0.000624 0.003028 0.001516 0.000011 6 C -0.004652 -0.009254 0.004161 0.000181 7 H 0.001905 -0.001656 -0.000121 0.000068 8 H -0.000019 0.002923 0.001789 0.000021 9 H 0.001353 0.001239 -0.000539 -0.000229 10 C 0.423257 -0.009044 0.003916 0.000179 11 H -0.008241 0.002867 0.001803 0.000023 12 H -0.020851 -0.001626 -0.000147 0.000070 13 H 0.648693 0.001235 -0.000557 -0.000222 14 H 0.001235 0.496174 0.294047 -0.003659 15 S -0.000557 0.294047 15.658408 0.343837 16 H -0.000222 -0.003659 0.343837 0.600181 Mulliken charges: 1 1 N -0.183378 2 C -0.016017 3 H 0.030556 4 H 0.011285 5 H 0.030913 6 C 0.006975 7 H 0.028425 8 H 0.035279 9 H 0.026960 10 C 0.007490 11 H 0.034762 12 H 0.027978 13 H 0.026196 14 H 0.146825 15 S -0.270565 16 H 0.056314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183378 2 C 0.056737 6 C 0.097640 10 C 0.096427 15 S -0.067426 APT charges: 1 1 N -0.730215 2 C 0.320280 3 H -0.009033 4 H -0.080936 5 H -0.008823 6 C 0.324544 7 H -0.083183 8 H -0.007731 9 H -0.012816 10 C 0.326581 11 H -0.008082 12 H -0.084290 13 H -0.013384 14 H 0.361698 15 S -0.326765 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730215 2 C 0.221488 6 C 0.220813 10 C 0.220826 15 S 0.067087 Electronic spatial extent (au): = 929.4597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6736 Y= -0.8315 Z= 0.0072 Tot= 2.7999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8849 YY= -39.8777 ZZ= -43.0009 XY= -2.7119 XZ= -0.0164 YZ= -0.0180 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6304 YY= 3.3768 ZZ= 0.2536 XY= -2.7119 XZ= -0.0164 YZ= -0.0180 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1566 YYY= -1.7385 ZZZ= -0.0001 XYY= 1.6766 XXY= -8.2628 XXZ= 0.0384 XZZ= -6.1632 YZZ= 0.0039 YYZ= 0.0028 XYZ= 0.0236 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8319 YYYY= -220.3637 ZZZZ= -219.9080 XXXY= -48.2665 XXXZ= -0.1076 YYYX= -27.0192 YYYZ= -0.0270 ZZZX= 0.0105 ZZZY= 0.0508 XXYY= -179.4374 XXZZ= -198.1622 YYZZ= -74.1355 XXYZ= -0.0159 YYXZ= 0.0000 ZZXY= -8.6321 N-N= 2.356416959061D+02 E-N=-1.825771293332D+03 KE= 5.723939759100D+02 Exact polarizability: 90.691 0.787 74.234 -0.003 -0.025 75.397 Approx polarizability: 117.866 -0.312 106.405 -0.005 -0.043 103.033 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000004190 0.000007518 0.001329594 2 6 0.000001149 0.000002690 0.000679437 3 1 -0.000055441 0.000248254 -0.000062100 4 1 0.000000722 -0.000000217 -0.000101338 5 1 0.000053647 -0.000249996 -0.000057034 6 6 0.000433772 0.000767562 -0.000644919 7 1 0.000022693 0.000023667 -0.000143249 8 1 -0.000043987 -0.000068251 0.000060194 9 1 0.000011685 0.000054845 -0.000159209 10 6 -0.000436677 -0.000774670 -0.000657453 11 1 0.000042985 0.000066770 0.000062563 12 1 -0.000022781 -0.000023782 -0.000143779 13 1 -0.000011974 -0.000054458 -0.000159805 14 1 0.000000091 0.000000081 -0.000008845 15 16 -0.000000205 0.000000087 0.000006566 16 1 0.000000132 -0.000000101 -0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001329594 RMS 0.000319971 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 15 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6526587841 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6415704907 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000125 0.000006 0.000000 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016605057 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68603319D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.74D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.62D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.90D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20063 -10.20062 -10.20061 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93967 Alpha occ. eigenvalues -- -0.72146 -0.72137 -0.71536 -0.60715 -0.48920 Alpha occ. eigenvalues -- -0.48373 -0.48348 -0.41745 -0.40990 -0.40927 Alpha occ. eigenvalues -- -0.38491 -0.37932 -0.37922 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05433 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08302 0.08847 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10615 0.10811 0.11462 0.12243 0.12463 Alpha virt. eigenvalues -- 0.13903 0.14109 0.16267 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17496 0.18314 0.19543 0.19616 0.19752 Alpha virt. eigenvalues -- 0.19827 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23230 0.24273 0.24860 0.25257 0.25610 Alpha virt. eigenvalues -- 0.26194 0.26525 0.26608 0.26634 0.27257 Alpha virt. eigenvalues -- 0.28086 0.28644 0.28726 0.28758 0.29515 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31212 0.32432 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34359 0.34396 0.35680 Alpha virt. eigenvalues -- 0.35798 0.36492 0.36866 0.37174 0.37340 Alpha virt. eigenvalues -- 0.38220 0.38884 0.38898 0.40233 0.41344 Alpha virt. eigenvalues -- 0.42183 0.42989 0.43034 0.44202 0.44654 Alpha virt. eigenvalues -- 0.44802 0.46074 0.46104 0.47093 0.47616 Alpha virt. eigenvalues -- 0.48050 0.48693 0.49200 0.49875 0.49899 Alpha virt. eigenvalues -- 0.50963 0.52642 0.53930 0.54638 0.55566 Alpha virt. eigenvalues -- 0.55780 0.56292 0.56870 0.57602 0.58192 Alpha virt. eigenvalues -- 0.59768 0.59861 0.60200 0.61201 0.63763 Alpha virt. eigenvalues -- 0.64418 0.64639 0.65125 0.67449 0.67574 Alpha virt. eigenvalues -- 0.67955 0.73411 0.73663 0.74552 0.75036 Alpha virt. eigenvalues -- 0.76833 0.78263 0.78684 0.79451 0.81233 Alpha virt. eigenvalues -- 0.81900 0.82920 0.83214 0.84267 0.87191 Alpha virt. eigenvalues -- 0.87711 0.88218 0.88338 0.88904 0.91486 Alpha virt. eigenvalues -- 0.92777 0.93334 0.93375 0.96486 0.97385 Alpha virt. eigenvalues -- 0.99229 0.99308 1.00748 1.01090 1.02728 Alpha virt. eigenvalues -- 1.03025 1.03982 1.04653 1.04828 1.05943 Alpha virt. eigenvalues -- 1.06622 1.08890 1.09457 1.09847 1.10503 Alpha virt. eigenvalues -- 1.11212 1.12302 1.12918 1.12994 1.14224 Alpha virt. eigenvalues -- 1.15963 1.16125 1.17707 1.18744 1.19121 Alpha virt. eigenvalues -- 1.21192 1.23604 1.23760 1.24717 1.24802 Alpha virt. eigenvalues -- 1.25460 1.26045 1.26634 1.29942 1.31675 Alpha virt. eigenvalues -- 1.32262 1.32276 1.32915 1.36154 1.37585 Alpha virt. eigenvalues -- 1.37912 1.38336 1.40563 1.42124 1.44175 Alpha virt. eigenvalues -- 1.44302 1.45692 1.45840 1.47258 1.47943 Alpha virt. eigenvalues -- 1.49401 1.49845 1.50244 1.56901 1.57531 Alpha virt. eigenvalues -- 1.58774 1.59967 1.60984 1.61367 1.65523 Alpha virt. eigenvalues -- 1.66234 1.67802 1.73398 1.75783 1.80064 Alpha virt. eigenvalues -- 1.80395 1.83668 1.84181 1.84480 1.88755 Alpha virt. eigenvalues -- 1.89347 1.89829 1.94995 1.98656 1.99050 Alpha virt. eigenvalues -- 2.00179 2.03430 2.04061 2.04272 2.05704 Alpha virt. eigenvalues -- 2.06760 2.07790 2.09476 2.09926 2.13867 Alpha virt. eigenvalues -- 2.14768 2.14963 2.16218 2.16576 2.17018 Alpha virt. eigenvalues -- 2.17848 2.20403 2.20828 2.22357 2.23583 Alpha virt. eigenvalues -- 2.24208 2.26045 2.26117 2.27474 2.29414 Alpha virt. eigenvalues -- 2.30027 2.31728 2.33496 2.34070 2.34449 Alpha virt. eigenvalues -- 2.37161 2.37912 2.38572 2.40555 2.42902 Alpha virt. eigenvalues -- 2.44044 2.47479 2.48430 2.51317 2.52808 Alpha virt. eigenvalues -- 2.52841 2.54418 2.54616 2.55217 2.56132 Alpha virt. eigenvalues -- 2.56752 2.57447 2.58675 2.60983 2.62243 Alpha virt. eigenvalues -- 2.66724 2.68355 2.68402 2.69338 2.70226 Alpha virt. eigenvalues -- 2.70559 2.71168 2.71277 2.73777 2.76915 Alpha virt. eigenvalues -- 2.77730 2.79549 2.81100 2.82288 2.83597 Alpha virt. eigenvalues -- 2.84480 2.87689 2.87840 2.87975 2.90063 Alpha virt. eigenvalues -- 2.90113 2.91932 2.92616 2.93075 2.94307 Alpha virt. eigenvalues -- 2.95728 2.96198 2.96562 2.99051 2.99443 Alpha virt. eigenvalues -- 3.01102 3.01553 3.02037 3.02799 3.04352 Alpha virt. eigenvalues -- 3.05443 3.06702 3.06940 3.07520 3.09830 Alpha virt. eigenvalues -- 3.12697 3.15597 3.16756 3.17833 3.18434 Alpha virt. eigenvalues -- 3.19493 3.20537 3.24694 3.25130 3.26719 Alpha virt. eigenvalues -- 3.27790 3.30965 3.31577 3.32622 3.33031 Alpha virt. eigenvalues -- 3.33195 3.35240 3.36235 3.38706 3.40104 Alpha virt. eigenvalues -- 3.40413 3.41800 3.44917 3.45148 3.46250 Alpha virt. eigenvalues -- 3.47140 3.49721 3.50215 3.55116 3.55161 Alpha virt. eigenvalues -- 3.55405 3.55763 3.58277 3.58977 3.62451 Alpha virt. eigenvalues -- 3.62707 3.66595 3.67312 3.67489 3.69625 Alpha virt. eigenvalues -- 3.74978 3.75163 3.76437 3.76769 3.81319 Alpha virt. eigenvalues -- 3.81740 3.82198 3.90699 3.90990 3.91054 Alpha virt. eigenvalues -- 3.95244 3.95847 3.96562 3.97036 3.98011 Alpha virt. eigenvalues -- 3.99932 4.01591 4.03044 4.03803 4.07604 Alpha virt. eigenvalues -- 4.09035 4.09048 4.14042 4.14178 4.21058 Alpha virt. eigenvalues -- 4.21394 4.24844 4.25869 4.29462 4.37161 Alpha virt. eigenvalues -- 4.42498 4.44115 4.48049 4.48624 4.53605 Alpha virt. eigenvalues -- 4.60469 4.81691 4.83098 4.90571 5.10903 Alpha virt. eigenvalues -- 5.11296 5.15634 5.18488 5.28546 5.28754 Alpha virt. eigenvalues -- 5.46267 5.46535 5.52494 5.52590 5.57460 Alpha virt. eigenvalues -- 5.58783 5.69129 5.69292 5.72532 5.73120 Alpha virt. eigenvalues -- 5.76935 5.77427 5.77861 5.77901 5.79575 Alpha virt. eigenvalues -- 5.81840 5.82347 5.83431 5.83596 5.84066 Alpha virt. eigenvalues -- 5.85788 5.87533 5.90518 5.90737 5.90799 Alpha virt. eigenvalues -- 5.92870 5.93012 5.93321 5.94362 5.95074 Alpha virt. eigenvalues -- 5.99748 5.99862 6.05273 6.05746 6.06080 Alpha virt. eigenvalues -- 6.06560 6.06669 6.13361 6.14357 6.17230 Alpha virt. eigenvalues -- 6.21288 6.23095 6.23763 6.23802 6.26417 Alpha virt. eigenvalues -- 6.27005 6.28010 6.30298 6.30612 6.32306 Alpha virt. eigenvalues -- 6.33589 6.35479 6.35612 6.36743 6.38198 Alpha virt. eigenvalues -- 6.38695 6.39202 6.43316 6.45971 6.46662 Alpha virt. eigenvalues -- 6.47614 6.47966 6.50206 6.51083 6.52329 Alpha virt. eigenvalues -- 6.55401 6.55855 6.59818 6.64603 6.65313 Alpha virt. eigenvalues -- 6.68608 6.68778 6.69604 6.70374 6.75029 Alpha virt. eigenvalues -- 6.75438 6.76644 6.79970 6.80564 6.82730 Alpha virt. eigenvalues -- 6.83089 6.85127 6.87530 6.88090 6.94227 Alpha virt. eigenvalues -- 6.99948 7.01221 7.01799 7.05746 7.06110 Alpha virt. eigenvalues -- 7.08621 7.16538 7.17500 7.22102 7.24506 Alpha virt. eigenvalues -- 7.25732 7.36504 7.37135 7.37408 7.38095 Alpha virt. eigenvalues -- 7.39796 7.40172 7.40266 7.42400 7.43578 Alpha virt. eigenvalues -- 7.43966 7.48363 7.48560 7.48638 7.49873 Alpha virt. eigenvalues -- 7.50137 7.50430 7.50544 7.57265 7.57352 Alpha virt. eigenvalues -- 7.63409 7.66416 7.66645 7.68748 7.72621 Alpha virt. eigenvalues -- 7.73432 7.73955 7.75608 7.78256 7.80063 Alpha virt. eigenvalues -- 7.80338 7.81586 7.82462 7.85005 7.86049 Alpha virt. eigenvalues -- 7.86169 7.95364 7.96354 7.97046 7.98716 Alpha virt. eigenvalues -- 7.98815 7.99437 8.02049 8.03409 8.04193 Alpha virt. eigenvalues -- 8.05420 8.05774 8.07822 8.09387 8.13481 Alpha virt. eigenvalues -- 8.13552 8.14231 8.14662 8.17048 8.18684 Alpha virt. eigenvalues -- 8.19288 8.19338 8.22258 8.22419 8.23657 Alpha virt. eigenvalues -- 8.23785 8.26923 8.33799 8.36417 8.36601 Alpha virt. eigenvalues -- 8.38941 8.39646 8.40311 8.41338 8.41825 Alpha virt. eigenvalues -- 8.44971 8.45752 8.48032 8.48406 8.49446 Alpha virt. eigenvalues -- 8.49654 8.51443 8.51805 8.52169 8.52792 Alpha virt. eigenvalues -- 8.54324 8.57989 8.58884 8.58937 8.60549 Alpha virt. eigenvalues -- 8.60609 8.63799 8.66985 8.67667 8.71050 Alpha virt. eigenvalues -- 8.73465 8.79471 8.85575 8.85841 8.87867 Alpha virt. eigenvalues -- 8.89580 8.89820 8.90650 8.91533 8.91882 Alpha virt. eigenvalues -- 8.93681 8.96752 8.98148 8.98407 9.00646 Alpha virt. eigenvalues -- 9.01932 9.03652 9.05571 9.06088 9.07398 Alpha virt. eigenvalues -- 9.08928 9.13347 9.13553 9.13628 9.16704 Alpha virt. eigenvalues -- 9.17082 9.23306 9.31583 9.42941 9.43541 Alpha virt. eigenvalues -- 9.48856 9.67728 9.72904 9.73480 9.76989 Alpha virt. eigenvalues -- 9.79368 9.79481 9.81267 9.83842 9.84669 Alpha virt. eigenvalues -- 9.85349 9.88381 9.88649 9.88699 9.90426 Alpha virt. eigenvalues -- 9.91132 9.93494 9.94850 9.95266 10.12122 Alpha virt. eigenvalues -- 10.12585 10.13092 10.22526 10.22581 10.25972 Alpha virt. eigenvalues -- 10.27896 10.27939 10.32760 10.40844 10.42972 Alpha virt. eigenvalues -- 10.44884 10.45997 10.58312 10.58683 10.62318 Alpha virt. eigenvalues -- 10.62422 10.68562 10.71199 10.78004 11.01354 Alpha virt. eigenvalues -- 11.35797 11.35858 12.09026 12.29647 12.33116 Alpha virt. eigenvalues -- 12.33832 12.35117 12.35558 12.44281 13.29092 Alpha virt. eigenvalues -- 13.36601 13.36875 24.76583 28.76146 29.05413 Alpha virt. eigenvalues -- 29.09802 29.09984 29.14187 29.18874 38.10144 Alpha virt. eigenvalues -- 84.18534 148.14882 148.15320 148.15661 197.46192 Alpha virt. eigenvalues -- 451.22642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929282 0.221920 -0.054137 -0.052064 -0.054425 0.237234 2 C 0.221920 4.663993 0.428357 0.434046 0.427428 -0.069083 3 H -0.054137 0.428357 0.635571 -0.022335 -0.012723 -0.003785 4 H -0.052064 0.434046 -0.022335 0.632876 -0.021834 0.003077 5 H -0.054425 0.427428 -0.012723 -0.021834 0.637059 -0.008637 6 C 0.237234 -0.069083 -0.003785 0.003077 -0.008637 4.637776 7 H -0.053198 0.003757 0.001064 0.006733 -0.000481 0.437019 8 H -0.051948 -0.005227 0.002815 0.001140 -0.000057 0.421827 9 H -0.055532 -0.009852 -0.000586 -0.000346 -0.000927 0.423618 10 C 0.237247 -0.069060 -0.008393 0.002981 -0.003668 -0.072655 11 H -0.051792 -0.005335 -0.000019 0.001177 0.002837 -0.008202 12 H -0.053210 0.003848 -0.000465 0.006710 0.001017 0.004146 13 H -0.055788 -0.010064 -0.000928 -0.000370 -0.000637 -0.004579 14 H 0.086220 -0.009807 0.003046 -0.002612 0.003088 -0.009172 15 S -0.050827 0.012165 0.001521 -0.000361 0.001468 0.004037 16 H 0.004382 -0.001070 0.000011 -0.000100 0.000013 0.000184 7 8 9 10 11 12 1 N -0.053198 -0.051948 -0.055532 0.237247 -0.051792 -0.053210 2 C 0.003757 -0.005227 -0.009852 -0.069060 -0.005335 0.003848 3 H 0.001064 0.002815 -0.000586 -0.008393 -0.000019 -0.000465 4 H 0.006733 0.001140 -0.000346 0.002981 0.001177 0.006710 5 H -0.000481 -0.000057 -0.000927 -0.003668 0.002837 0.001017 6 C 0.437019 0.421827 0.423618 -0.072655 -0.008202 0.004146 7 H 0.610045 -0.023920 -0.021197 0.004186 -0.000237 0.007901 8 H -0.023920 0.633699 -0.008238 -0.008418 -0.000928 -0.000249 9 H -0.021197 -0.008238 0.647158 -0.004656 -0.000006 0.001911 10 C 0.004186 -0.008418 -0.004656 4.637640 0.422699 0.436984 11 H -0.000237 -0.000928 -0.000006 0.422699 0.632422 -0.024291 12 H 0.007901 -0.000249 0.001911 0.436984 -0.024291 0.609965 13 H 0.001882 -0.000042 0.001354 0.422744 -0.008241 -0.020809 14 H -0.001641 0.002913 0.001232 -0.009128 0.002876 -0.001642 15 S -0.000138 0.001762 -0.000522 0.004043 0.001830 -0.000130 16 H 0.000069 0.000024 -0.000223 0.000176 0.000020 0.000069 13 14 15 16 1 N -0.055788 0.086220 -0.050827 0.004382 2 C -0.010064 -0.009807 0.012165 -0.001070 3 H -0.000928 0.003046 0.001521 0.000011 4 H -0.000370 -0.002612 -0.000361 -0.000100 5 H -0.000637 0.003088 0.001468 0.000013 6 C -0.004579 -0.009172 0.004037 0.000184 7 H 0.001882 -0.001641 -0.000138 0.000069 8 H -0.000042 0.002913 0.001762 0.000024 9 H 0.001354 0.001232 -0.000522 -0.000223 10 C 0.422744 -0.009128 0.004043 0.000176 11 H -0.008241 0.002876 0.001830 0.000020 12 H -0.020809 -0.001642 -0.000130 0.000069 13 H 0.648696 0.001242 -0.000573 -0.000228 14 H 0.001242 0.496173 0.294045 -0.003659 15 S -0.000573 0.294045 15.658408 0.343837 16 H -0.000228 -0.003659 0.343837 0.600181 Mulliken charges: 1 1 N -0.183364 2 C -0.016017 3 H 0.030984 4 H 0.011283 5 H 0.030480 6 C 0.007194 7 H 0.028156 8 H 0.034846 9 H 0.026811 10 C 0.007278 11 H 0.035190 12 H 0.028243 13 H 0.026341 14 H 0.146824 15 S -0.270564 16 H 0.056314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183364 2 C 0.056730 6 C 0.097008 10 C 0.097052 15 S -0.067426 APT charges: 1 1 N -0.730207 2 C 0.320277 3 H -0.008832 4 H -0.080936 5 H -0.009023 6 C 0.325542 7 H -0.083736 8 H -0.007994 9 H -0.012998 10 C 0.325567 11 H -0.007816 12 H -0.083734 13 H -0.013198 14 H 0.361697 15 S -0.326764 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730207 2 C 0.221486 6 C 0.220814 10 C 0.220819 15 S 0.067088 Electronic spatial extent (au): = 929.4598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6736 Y= -0.8315 Z= 0.0000 Tot= 2.7999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8849 YY= -39.8777 ZZ= -43.0010 XY= -2.7119 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6304 YY= 3.3768 ZZ= 0.2536 XY= -2.7119 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1565 YYY= -1.7383 ZZZ= -0.0439 XYY= 1.6766 XXY= -8.2628 XXZ= -0.0003 XZZ= -6.1632 YZZ= 0.0038 YYZ= 0.0439 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8321 YYYY= -220.3640 ZZZZ= -219.9080 XXXY= -48.2665 XXXZ= 0.0010 YYYX= -27.0193 YYYZ= -0.0097 ZZZX= 0.0317 ZZZY= 0.0035 XXYY= -179.4375 XXZZ= -198.1623 YYZZ= -74.1356 XXYZ= 0.0001 YYXZ= -0.0323 ZZXY= -8.6321 N-N= 2.356415704907D+02 E-N=-1.825770998323D+03 KE= 5.723939186211D+02 Exact polarizability: 90.691 0.787 74.234 0.000 0.000 75.397 Approx polarizability: 117.866 -0.313 106.405 0.000 0.000 103.033 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000171 -0.000000180 -0.000003188 2 6 0.000000684 0.000003289 -0.000707396 3 1 0.000052110 -0.000278373 0.000072842 4 1 0.000001096 -0.000000136 0.000138836 5 1 -0.000054117 0.000276697 0.000078601 6 6 0.000000328 0.000605250 0.000357883 7 1 0.000000354 -0.000120428 -0.000067795 8 1 -0.000054191 -0.000204232 0.000198594 9 1 0.000052589 0.000076006 -0.000277096 10 6 0.000001332 -0.000608572 0.000352244 11 1 0.000052164 0.000200096 0.000202898 12 1 0.000002028 0.000120522 -0.000067521 13 1 -0.000054590 -0.000070007 -0.000278522 14 1 0.000000152 0.000000076 -0.000000123 15 16 -0.000000236 0.000000094 -0.000000363 16 1 0.000000127 -0.000000101 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707396 RMS 0.000206998 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 16 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6526587829 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6415704896 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000125 -0.000006 0.000000 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016605057 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68603319D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.74D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.62D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.90D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20063 -10.20062 -10.20061 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93967 Alpha occ. eigenvalues -- -0.72146 -0.72137 -0.71536 -0.60715 -0.48920 Alpha occ. eigenvalues -- -0.48373 -0.48348 -0.41745 -0.40990 -0.40927 Alpha occ. eigenvalues -- -0.38491 -0.37932 -0.37922 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05433 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08302 0.08847 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10615 0.10811 0.11462 0.12243 0.12463 Alpha virt. eigenvalues -- 0.13903 0.14109 0.16267 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17496 0.18314 0.19543 0.19616 0.19752 Alpha virt. eigenvalues -- 0.19827 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23230 0.24273 0.24860 0.25257 0.25610 Alpha virt. eigenvalues -- 0.26194 0.26525 0.26608 0.26634 0.27257 Alpha virt. eigenvalues -- 0.28086 0.28644 0.28726 0.28758 0.29515 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31212 0.32432 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34359 0.34396 0.35680 Alpha virt. eigenvalues -- 0.35798 0.36492 0.36866 0.37174 0.37340 Alpha virt. eigenvalues -- 0.38220 0.38884 0.38898 0.40233 0.41344 Alpha virt. eigenvalues -- 0.42183 0.42989 0.43034 0.44202 0.44654 Alpha virt. eigenvalues -- 0.44802 0.46074 0.46104 0.47093 0.47616 Alpha virt. eigenvalues -- 0.48050 0.48693 0.49200 0.49875 0.49899 Alpha virt. eigenvalues -- 0.50963 0.52642 0.53930 0.54638 0.55566 Alpha virt. eigenvalues -- 0.55780 0.56292 0.56870 0.57602 0.58192 Alpha virt. eigenvalues -- 0.59768 0.59861 0.60200 0.61201 0.63763 Alpha virt. eigenvalues -- 0.64418 0.64639 0.65125 0.67449 0.67574 Alpha virt. eigenvalues -- 0.67955 0.73411 0.73663 0.74552 0.75036 Alpha virt. eigenvalues -- 0.76833 0.78263 0.78684 0.79451 0.81233 Alpha virt. eigenvalues -- 0.81900 0.82920 0.83214 0.84267 0.87191 Alpha virt. eigenvalues -- 0.87711 0.88218 0.88338 0.88904 0.91486 Alpha virt. eigenvalues -- 0.92777 0.93334 0.93375 0.96486 0.97385 Alpha virt. eigenvalues -- 0.99229 0.99308 1.00748 1.01090 1.02728 Alpha virt. eigenvalues -- 1.03025 1.03982 1.04653 1.04828 1.05943 Alpha virt. eigenvalues -- 1.06622 1.08890 1.09457 1.09847 1.10503 Alpha virt. eigenvalues -- 1.11212 1.12302 1.12918 1.12994 1.14224 Alpha virt. eigenvalues -- 1.15963 1.16125 1.17707 1.18744 1.19121 Alpha virt. eigenvalues -- 1.21192 1.23604 1.23760 1.24717 1.24802 Alpha virt. eigenvalues -- 1.25460 1.26045 1.26634 1.29942 1.31675 Alpha virt. eigenvalues -- 1.32262 1.32276 1.32915 1.36154 1.37585 Alpha virt. eigenvalues -- 1.37912 1.38336 1.40563 1.42124 1.44175 Alpha virt. eigenvalues -- 1.44302 1.45692 1.45840 1.47258 1.47943 Alpha virt. eigenvalues -- 1.49401 1.49845 1.50244 1.56901 1.57531 Alpha virt. eigenvalues -- 1.58774 1.59967 1.60984 1.61367 1.65523 Alpha virt. eigenvalues -- 1.66234 1.67802 1.73398 1.75783 1.80064 Alpha virt. eigenvalues -- 1.80395 1.83668 1.84181 1.84480 1.88755 Alpha virt. eigenvalues -- 1.89347 1.89829 1.94995 1.98656 1.99050 Alpha virt. eigenvalues -- 2.00179 2.03430 2.04061 2.04272 2.05704 Alpha virt. eigenvalues -- 2.06760 2.07790 2.09476 2.09926 2.13867 Alpha virt. eigenvalues -- 2.14768 2.14963 2.16218 2.16576 2.17018 Alpha virt. eigenvalues -- 2.17848 2.20403 2.20828 2.22357 2.23583 Alpha virt. eigenvalues -- 2.24208 2.26045 2.26117 2.27474 2.29414 Alpha virt. eigenvalues -- 2.30027 2.31728 2.33496 2.34070 2.34449 Alpha virt. eigenvalues -- 2.37161 2.37912 2.38572 2.40555 2.42902 Alpha virt. eigenvalues -- 2.44044 2.47479 2.48430 2.51317 2.52808 Alpha virt. eigenvalues -- 2.52841 2.54418 2.54616 2.55217 2.56132 Alpha virt. eigenvalues -- 2.56752 2.57447 2.58675 2.60983 2.62243 Alpha virt. eigenvalues -- 2.66724 2.68355 2.68402 2.69338 2.70226 Alpha virt. eigenvalues -- 2.70559 2.71168 2.71277 2.73777 2.76915 Alpha virt. eigenvalues -- 2.77730 2.79549 2.81100 2.82288 2.83597 Alpha virt. eigenvalues -- 2.84480 2.87689 2.87840 2.87975 2.90063 Alpha virt. eigenvalues -- 2.90113 2.91932 2.92616 2.93075 2.94307 Alpha virt. eigenvalues -- 2.95728 2.96198 2.96562 2.99051 2.99443 Alpha virt. eigenvalues -- 3.01102 3.01553 3.02037 3.02799 3.04352 Alpha virt. eigenvalues -- 3.05443 3.06702 3.06940 3.07520 3.09830 Alpha virt. eigenvalues -- 3.12697 3.15597 3.16756 3.17833 3.18434 Alpha virt. eigenvalues -- 3.19493 3.20537 3.24694 3.25130 3.26719 Alpha virt. eigenvalues -- 3.27790 3.30965 3.31577 3.32622 3.33031 Alpha virt. eigenvalues -- 3.33195 3.35240 3.36235 3.38706 3.40104 Alpha virt. eigenvalues -- 3.40413 3.41800 3.44917 3.45148 3.46250 Alpha virt. eigenvalues -- 3.47140 3.49721 3.50215 3.55116 3.55161 Alpha virt. eigenvalues -- 3.55405 3.55763 3.58277 3.58977 3.62451 Alpha virt. eigenvalues -- 3.62707 3.66595 3.67312 3.67489 3.69625 Alpha virt. eigenvalues -- 3.74978 3.75163 3.76437 3.76769 3.81319 Alpha virt. eigenvalues -- 3.81740 3.82198 3.90699 3.90990 3.91054 Alpha virt. eigenvalues -- 3.95244 3.95847 3.96562 3.97036 3.98011 Alpha virt. eigenvalues -- 3.99932 4.01591 4.03044 4.03803 4.07604 Alpha virt. eigenvalues -- 4.09035 4.09048 4.14042 4.14178 4.21058 Alpha virt. eigenvalues -- 4.21394 4.24844 4.25869 4.29462 4.37161 Alpha virt. eigenvalues -- 4.42498 4.44115 4.48049 4.48624 4.53605 Alpha virt. eigenvalues -- 4.60469 4.81691 4.83098 4.90571 5.10903 Alpha virt. eigenvalues -- 5.11296 5.15634 5.18488 5.28546 5.28754 Alpha virt. eigenvalues -- 5.46267 5.46535 5.52494 5.52590 5.57460 Alpha virt. eigenvalues -- 5.58783 5.69129 5.69292 5.72532 5.73120 Alpha virt. eigenvalues -- 5.76935 5.77427 5.77861 5.77901 5.79575 Alpha virt. eigenvalues -- 5.81840 5.82347 5.83431 5.83596 5.84066 Alpha virt. eigenvalues -- 5.85788 5.87533 5.90518 5.90737 5.90799 Alpha virt. eigenvalues -- 5.92870 5.93012 5.93321 5.94362 5.95074 Alpha virt. eigenvalues -- 5.99748 5.99862 6.05273 6.05746 6.06080 Alpha virt. eigenvalues -- 6.06560 6.06669 6.13361 6.14357 6.17230 Alpha virt. eigenvalues -- 6.21288 6.23095 6.23763 6.23802 6.26417 Alpha virt. eigenvalues -- 6.27005 6.28010 6.30298 6.30612 6.32306 Alpha virt. eigenvalues -- 6.33589 6.35479 6.35612 6.36743 6.38198 Alpha virt. eigenvalues -- 6.38695 6.39202 6.43316 6.45971 6.46662 Alpha virt. eigenvalues -- 6.47614 6.47966 6.50206 6.51083 6.52329 Alpha virt. eigenvalues -- 6.55401 6.55855 6.59818 6.64603 6.65313 Alpha virt. eigenvalues -- 6.68608 6.68778 6.69604 6.70374 6.75029 Alpha virt. eigenvalues -- 6.75438 6.76644 6.79970 6.80564 6.82730 Alpha virt. eigenvalues -- 6.83089 6.85127 6.87530 6.88090 6.94227 Alpha virt. eigenvalues -- 6.99948 7.01221 7.01799 7.05746 7.06110 Alpha virt. eigenvalues -- 7.08621 7.16538 7.17500 7.22102 7.24506 Alpha virt. eigenvalues -- 7.25732 7.36504 7.37135 7.37408 7.38095 Alpha virt. eigenvalues -- 7.39796 7.40172 7.40266 7.42400 7.43578 Alpha virt. eigenvalues -- 7.43966 7.48363 7.48560 7.48638 7.49873 Alpha virt. eigenvalues -- 7.50137 7.50430 7.50544 7.57265 7.57352 Alpha virt. eigenvalues -- 7.63409 7.66416 7.66645 7.68748 7.72621 Alpha virt. eigenvalues -- 7.73432 7.73955 7.75608 7.78256 7.80063 Alpha virt. eigenvalues -- 7.80338 7.81586 7.82462 7.85005 7.86049 Alpha virt. eigenvalues -- 7.86169 7.95364 7.96354 7.97046 7.98716 Alpha virt. eigenvalues -- 7.98815 7.99437 8.02049 8.03409 8.04193 Alpha virt. eigenvalues -- 8.05420 8.05774 8.07822 8.09387 8.13481 Alpha virt. eigenvalues -- 8.13552 8.14231 8.14662 8.17048 8.18684 Alpha virt. eigenvalues -- 8.19288 8.19338 8.22258 8.22419 8.23657 Alpha virt. eigenvalues -- 8.23785 8.26923 8.33799 8.36417 8.36601 Alpha virt. eigenvalues -- 8.38941 8.39646 8.40311 8.41338 8.41825 Alpha virt. eigenvalues -- 8.44971 8.45752 8.48032 8.48406 8.49446 Alpha virt. eigenvalues -- 8.49654 8.51443 8.51805 8.52169 8.52792 Alpha virt. eigenvalues -- 8.54324 8.57989 8.58884 8.58937 8.60549 Alpha virt. eigenvalues -- 8.60609 8.63799 8.66985 8.67667 8.71050 Alpha virt. eigenvalues -- 8.73465 8.79471 8.85575 8.85841 8.87867 Alpha virt. eigenvalues -- 8.89580 8.89820 8.90650 8.91533 8.91882 Alpha virt. eigenvalues -- 8.93681 8.96752 8.98148 8.98407 9.00646 Alpha virt. eigenvalues -- 9.01932 9.03652 9.05571 9.06088 9.07398 Alpha virt. eigenvalues -- 9.08928 9.13347 9.13553 9.13628 9.16704 Alpha virt. eigenvalues -- 9.17082 9.23306 9.31583 9.42941 9.43541 Alpha virt. eigenvalues -- 9.48856 9.67728 9.72904 9.73480 9.76989 Alpha virt. eigenvalues -- 9.79368 9.79481 9.81267 9.83842 9.84669 Alpha virt. eigenvalues -- 9.85349 9.88381 9.88649 9.88699 9.90426 Alpha virt. eigenvalues -- 9.91132 9.93494 9.94850 9.95266 10.12122 Alpha virt. eigenvalues -- 10.12585 10.13092 10.22526 10.22581 10.25972 Alpha virt. eigenvalues -- 10.27896 10.27939 10.32760 10.40844 10.42972 Alpha virt. eigenvalues -- 10.44884 10.45997 10.58312 10.58683 10.62318 Alpha virt. eigenvalues -- 10.62422 10.68562 10.71199 10.78004 11.01354 Alpha virt. eigenvalues -- 11.35797 11.35858 12.09026 12.29647 12.33116 Alpha virt. eigenvalues -- 12.33832 12.35117 12.35558 12.44281 13.29092 Alpha virt. eigenvalues -- 13.36601 13.36875 24.76583 28.76146 29.05413 Alpha virt. eigenvalues -- 29.09802 29.09984 29.14187 29.18874 38.10144 Alpha virt. eigenvalues -- 84.18534 148.14882 148.15320 148.15661 197.46192 Alpha virt. eigenvalues -- 451.22642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929282 0.221920 -0.054425 -0.052064 -0.054137 0.237247 2 C 0.221920 4.663993 0.427428 0.434046 0.428357 -0.069060 3 H -0.054425 0.427428 0.637059 -0.021834 -0.012723 -0.003668 4 H -0.052064 0.434046 -0.021834 0.632876 -0.022335 0.002981 5 H -0.054137 0.428357 -0.012723 -0.022335 0.635571 -0.008393 6 C 0.237247 -0.069060 -0.003668 0.002981 -0.008393 4.637640 7 H -0.053210 0.003848 0.001017 0.006710 -0.000465 0.436984 8 H -0.051792 -0.005335 0.002837 0.001177 -0.000019 0.422699 9 H -0.055788 -0.010064 -0.000637 -0.000370 -0.000928 0.422744 10 C 0.237234 -0.069083 -0.008637 0.003077 -0.003785 -0.072655 11 H -0.051948 -0.005227 -0.000057 0.001140 0.002815 -0.008418 12 H -0.053198 0.003757 -0.000481 0.006733 0.001064 0.004186 13 H -0.055532 -0.009852 -0.000927 -0.000346 -0.000586 -0.004656 14 H 0.086220 -0.009807 0.003088 -0.002612 0.003046 -0.009128 15 S -0.050827 0.012165 0.001468 -0.000361 0.001521 0.004043 16 H 0.004382 -0.001070 0.000013 -0.000100 0.000011 0.000176 7 8 9 10 11 12 1 N -0.053210 -0.051792 -0.055788 0.237234 -0.051948 -0.053198 2 C 0.003848 -0.005335 -0.010064 -0.069083 -0.005227 0.003757 3 H 0.001017 0.002837 -0.000637 -0.008637 -0.000057 -0.000481 4 H 0.006710 0.001177 -0.000370 0.003077 0.001140 0.006733 5 H -0.000465 -0.000019 -0.000928 -0.003785 0.002815 0.001064 6 C 0.436984 0.422699 0.422744 -0.072655 -0.008418 0.004186 7 H 0.609965 -0.024291 -0.020809 0.004146 -0.000249 0.007901 8 H -0.024291 0.632422 -0.008241 -0.008202 -0.000928 -0.000237 9 H -0.020809 -0.008241 0.648696 -0.004579 -0.000042 0.001882 10 C 0.004146 -0.008202 -0.004579 4.637776 0.421827 0.437019 11 H -0.000249 -0.000928 -0.000042 0.421827 0.633699 -0.023920 12 H 0.007901 -0.000237 0.001882 0.437019 -0.023920 0.610045 13 H 0.001911 -0.000006 0.001354 0.423618 -0.008238 -0.021197 14 H -0.001642 0.002876 0.001242 -0.009172 0.002913 -0.001641 15 S -0.000130 0.001830 -0.000573 0.004037 0.001762 -0.000138 16 H 0.000069 0.000020 -0.000228 0.000184 0.000024 0.000069 13 14 15 16 1 N -0.055532 0.086220 -0.050827 0.004382 2 C -0.009852 -0.009807 0.012165 -0.001070 3 H -0.000927 0.003088 0.001468 0.000013 4 H -0.000346 -0.002612 -0.000361 -0.000100 5 H -0.000586 0.003046 0.001521 0.000011 6 C -0.004656 -0.009128 0.004043 0.000176 7 H 0.001911 -0.001642 -0.000130 0.000069 8 H -0.000006 0.002876 0.001830 0.000020 9 H 0.001354 0.001242 -0.000573 -0.000228 10 C 0.423618 -0.009172 0.004037 0.000184 11 H -0.008238 0.002913 0.001762 0.000024 12 H -0.021197 -0.001641 -0.000138 0.000069 13 H 0.647158 0.001232 -0.000522 -0.000223 14 H 0.001232 0.496173 0.294045 -0.003659 15 S -0.000522 0.294045 15.658408 0.343837 16 H -0.000223 -0.003659 0.343837 0.600181 Mulliken charges: 1 1 N -0.183364 2 C -0.016017 3 H 0.030480 4 H 0.011283 5 H 0.030984 6 C 0.007278 7 H 0.028243 8 H 0.035190 9 H 0.026341 10 C 0.007194 11 H 0.034846 12 H 0.028156 13 H 0.026811 14 H 0.146824 15 S -0.270564 16 H 0.056314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183364 2 C 0.056730 6 C 0.097052 10 C 0.097008 15 S -0.067426 APT charges: 1 1 N -0.730207 2 C 0.320277 3 H -0.009023 4 H -0.080936 5 H -0.008832 6 C 0.325567 7 H -0.083734 8 H -0.007816 9 H -0.013198 10 C 0.325542 11 H -0.007994 12 H -0.083736 13 H -0.012998 14 H 0.361697 15 S -0.326764 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730207 2 C 0.221486 6 C 0.220819 10 C 0.220814 15 S 0.067088 Electronic spatial extent (au): = 929.4598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6736 Y= -0.8315 Z= 0.0000 Tot= 2.7999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8849 YY= -39.8777 ZZ= -43.0010 XY= -2.7119 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6304 YY= 3.3768 ZZ= 0.2536 XY= -2.7119 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1565 YYY= -1.7383 ZZZ= 0.0439 XYY= 1.6766 XXY= -8.2628 XXZ= 0.0003 XZZ= -6.1632 YZZ= 0.0038 YYZ= -0.0439 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8321 YYYY= -220.3640 ZZZZ= -219.9080 XXXY= -48.2665 XXXZ= -0.0010 YYYX= -27.0193 YYYZ= 0.0097 ZZZX= -0.0317 ZZZY= -0.0035 XXYY= -179.4375 XXZZ= -198.1623 YYZZ= -74.1356 XXYZ= -0.0001 YYXZ= 0.0323 ZZXY= -8.6321 N-N= 2.356415704896D+02 E-N=-1.825770998321D+03 KE= 5.723939186210D+02 Exact polarizability: 90.691 0.787 74.234 0.000 0.000 75.397 Approx polarizability: 117.866 -0.313 106.405 0.000 0.000 103.033 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000171 -0.000000180 0.000003188 2 6 0.000000684 0.000003289 0.000707396 3 1 -0.000054117 0.000276697 -0.000078601 4 1 0.000001096 -0.000000136 -0.000138836 5 1 0.000052110 -0.000278373 -0.000072842 6 6 0.000001332 -0.000608572 -0.000352244 7 1 0.000002028 0.000120522 0.000067521 8 1 0.000052164 0.000200096 -0.000202898 9 1 -0.000054590 -0.000070007 0.000278522 10 6 0.000000328 0.000605250 -0.000357883 11 1 -0.000054191 -0.000204232 -0.000198594 12 1 0.000000354 -0.000120428 0.000067795 13 1 0.000052589 0.000076006 0.000277096 14 1 0.000000152 0.000000076 0.000000123 15 16 -0.000000236 0.000000094 0.000000363 16 1 0.000000127 -0.000000101 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707396 RMS 0.000206998 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 16 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6527747373 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6416860735 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.39D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000008 0.000033 0.000000 Rot= 1.000000 0.000000 0.000000 0.000032 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016604376 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68473402D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.00D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.76D-01 8.57D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.49D-04 4.59D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.52D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.56D-09 9.70D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.65D-12 3.41D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.88D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83014 -14.33160 -10.20067 -10.20067 -10.20054 Alpha occ. eigenvalues -- -7.91267 -5.87552 -5.87244 -5.86774 -0.93968 Alpha occ. eigenvalues -- -0.72148 -0.72135 -0.71535 -0.60716 -0.48922 Alpha occ. eigenvalues -- -0.48373 -0.48348 -0.41751 -0.40970 -0.40950 Alpha occ. eigenvalues -- -0.38492 -0.37927 -0.37926 -0.34583 -0.24271 Alpha occ. eigenvalues -- -0.23658 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01500 0.01698 0.03140 Alpha virt. eigenvalues -- 0.04156 0.04406 0.04804 0.05432 0.05918 Alpha virt. eigenvalues -- 0.06216 0.08300 0.08844 0.08932 0.10092 Alpha virt. eigenvalues -- 0.10617 0.10810 0.11461 0.12242 0.12463 Alpha virt. eigenvalues -- 0.13902 0.14116 0.16266 0.16653 0.16927 Alpha virt. eigenvalues -- 0.17488 0.18308 0.19538 0.19617 0.19753 Alpha virt. eigenvalues -- 0.19829 0.20383 0.20973 0.22004 0.22765 Alpha virt. eigenvalues -- 0.23227 0.24279 0.24855 0.25251 0.25617 Alpha virt. eigenvalues -- 0.26189 0.26531 0.26602 0.26622 0.27255 Alpha virt. eigenvalues -- 0.28098 0.28645 0.28735 0.28750 0.29527 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31210 0.32429 0.32914 Alpha virt. eigenvalues -- 0.33407 0.33623 0.34348 0.34408 0.35680 Alpha virt. eigenvalues -- 0.35805 0.36503 0.36864 0.37173 0.37331 Alpha virt. eigenvalues -- 0.38215 0.38897 0.38899 0.40205 0.41345 Alpha virt. eigenvalues -- 0.42184 0.42990 0.43033 0.44190 0.44651 Alpha virt. eigenvalues -- 0.44796 0.46062 0.46127 0.47072 0.47601 Alpha virt. eigenvalues -- 0.48058 0.48681 0.49206 0.49882 0.49908 Alpha virt. eigenvalues -- 0.50975 0.52645 0.53920 0.54662 0.55562 Alpha virt. eigenvalues -- 0.55778 0.56294 0.56887 0.57580 0.58182 Alpha virt. eigenvalues -- 0.59781 0.59835 0.60224 0.61217 0.63779 Alpha virt. eigenvalues -- 0.64400 0.64657 0.65097 0.67439 0.67590 Alpha virt. eigenvalues -- 0.67940 0.73426 0.73635 0.74555 0.75019 Alpha virt. eigenvalues -- 0.76847 0.78273 0.78687 0.79455 0.81231 Alpha virt. eigenvalues -- 0.81892 0.82939 0.83196 0.84266 0.87196 Alpha virt. eigenvalues -- 0.87749 0.88189 0.88344 0.88903 0.91500 Alpha virt. eigenvalues -- 0.92778 0.93332 0.93376 0.96496 0.97409 Alpha virt. eigenvalues -- 0.99206 0.99284 1.00729 1.01056 1.02743 Alpha virt. eigenvalues -- 1.03054 1.03968 1.04693 1.04820 1.05939 Alpha virt. eigenvalues -- 1.06613 1.08886 1.09448 1.09830 1.10506 Alpha virt. eigenvalues -- 1.11206 1.12295 1.12964 1.12972 1.14230 Alpha virt. eigenvalues -- 1.15931 1.16134 1.17718 1.18737 1.19123 Alpha virt. eigenvalues -- 1.21200 1.23607 1.23755 1.24723 1.24801 Alpha virt. eigenvalues -- 1.25442 1.26050 1.26640 1.30027 1.31645 Alpha virt. eigenvalues -- 1.32260 1.32263 1.32917 1.36168 1.37575 Alpha virt. eigenvalues -- 1.37924 1.38287 1.40561 1.42133 1.44177 Alpha virt. eigenvalues -- 1.44320 1.45682 1.45836 1.47202 1.47942 Alpha virt. eigenvalues -- 1.49436 1.49884 1.50315 1.56752 1.57493 Alpha virt. eigenvalues -- 1.58874 1.59947 1.61021 1.61354 1.65563 Alpha virt. eigenvalues -- 1.66218 1.67800 1.73418 1.75792 1.80058 Alpha virt. eigenvalues -- 1.80406 1.83663 1.84240 1.84440 1.88776 Alpha virt. eigenvalues -- 1.89357 1.89756 1.94999 1.98628 1.99088 Alpha virt. eigenvalues -- 2.00153 2.03406 2.04060 2.04284 2.05721 Alpha virt. eigenvalues -- 2.06778 2.07805 2.09451 2.09954 2.13876 Alpha virt. eigenvalues -- 2.14797 2.14936 2.16177 2.16609 2.16987 Alpha virt. eigenvalues -- 2.17862 2.20435 2.20840 2.22351 2.23626 Alpha virt. eigenvalues -- 2.24193 2.26083 2.26135 2.27441 2.29341 Alpha virt. eigenvalues -- 2.30093 2.31744 2.33494 2.34118 2.34349 Alpha virt. eigenvalues -- 2.37229 2.37936 2.38511 2.40520 2.42901 Alpha virt. eigenvalues -- 2.44031 2.47470 2.48470 2.51290 2.52815 Alpha virt. eigenvalues -- 2.52829 2.54447 2.54616 2.55188 2.56152 Alpha virt. eigenvalues -- 2.56710 2.57454 2.58696 2.60984 2.62204 Alpha virt. eigenvalues -- 2.66692 2.68340 2.68405 2.69420 2.70267 Alpha virt. eigenvalues -- 2.70562 2.71201 2.71235 2.73732 2.76921 Alpha virt. eigenvalues -- 2.77752 2.79534 2.81062 2.82267 2.83652 Alpha virt. eigenvalues -- 2.84581 2.87725 2.87737 2.87965 2.90029 Alpha virt. eigenvalues -- 2.90120 2.91935 2.92579 2.93115 2.94281 Alpha virt. eigenvalues -- 2.95748 2.96195 2.96515 2.99050 2.99487 Alpha virt. eigenvalues -- 3.01144 3.01557 3.02009 3.02820 3.04350 Alpha virt. eigenvalues -- 3.05416 3.06719 3.06946 3.07505 3.09819 Alpha virt. eigenvalues -- 3.12691 3.15548 3.16770 3.17805 3.18486 Alpha virt. eigenvalues -- 3.19482 3.20542 3.24714 3.25124 3.26743 Alpha virt. eigenvalues -- 3.27696 3.30960 3.31576 3.32645 3.33112 Alpha virt. eigenvalues -- 3.33190 3.35318 3.36190 3.38692 3.40081 Alpha virt. eigenvalues -- 3.40391 3.41837 3.44896 3.45092 3.46349 Alpha virt. eigenvalues -- 3.47131 3.49681 3.50189 3.55026 3.55169 Alpha virt. eigenvalues -- 3.55484 3.55723 3.58337 3.58982 3.62497 Alpha virt. eigenvalues -- 3.62697 3.66481 3.67337 3.67534 3.69677 Alpha virt. eigenvalues -- 3.74981 3.75031 3.76472 3.76799 3.81333 Alpha virt. eigenvalues -- 3.81686 3.82259 3.90676 3.90995 3.91036 Alpha virt. eigenvalues -- 3.95316 3.95842 3.96606 3.97038 3.98079 Alpha virt. eigenvalues -- 3.99744 4.01598 4.03054 4.03771 4.07597 Alpha virt. eigenvalues -- 4.09033 4.09051 4.13988 4.14188 4.21171 Alpha virt. eigenvalues -- 4.21445 4.24942 4.25792 4.29332 4.37197 Alpha virt. eigenvalues -- 4.42484 4.44150 4.48151 4.48563 4.53620 Alpha virt. eigenvalues -- 4.60492 4.81606 4.83163 4.90584 5.10955 Alpha virt. eigenvalues -- 5.11217 5.15634 5.18495 5.28496 5.28813 Alpha virt. eigenvalues -- 5.46164 5.46634 5.52406 5.52670 5.57481 Alpha virt. eigenvalues -- 5.58767 5.69155 5.69250 5.72532 5.73127 Alpha virt. eigenvalues -- 5.76967 5.77468 5.77857 5.77893 5.79524 Alpha virt. eigenvalues -- 5.81834 5.82351 5.83412 5.83619 5.84039 Alpha virt. eigenvalues -- 5.85779 5.87557 5.90421 5.90797 5.90841 Alpha virt. eigenvalues -- 5.92923 5.92949 5.93302 5.94362 5.95062 Alpha virt. eigenvalues -- 5.99792 5.99826 6.05282 6.05726 6.06156 Alpha virt. eigenvalues -- 6.06543 6.06630 6.13326 6.14409 6.17182 Alpha virt. eigenvalues -- 6.21308 6.23098 6.23658 6.23895 6.26383 Alpha virt. eigenvalues -- 6.27035 6.28037 6.30362 6.30521 6.32293 Alpha virt. eigenvalues -- 6.33636 6.35473 6.35560 6.36741 6.38187 Alpha virt. eigenvalues -- 6.38702 6.39171 6.43296 6.45971 6.46665 Alpha virt. eigenvalues -- 6.47600 6.48046 6.50133 6.51103 6.52361 Alpha virt. eigenvalues -- 6.55391 6.55829 6.59871 6.64604 6.65311 Alpha virt. eigenvalues -- 6.68554 6.68805 6.69601 6.70393 6.75074 Alpha virt. eigenvalues -- 6.75443 6.76657 6.80022 6.80520 6.82755 Alpha virt. eigenvalues -- 6.83044 6.85119 6.87537 6.88079 6.94189 Alpha virt. eigenvalues -- 6.99969 7.01173 7.01815 7.05733 7.06111 Alpha virt. eigenvalues -- 7.08636 7.16545 7.17480 7.22100 7.24554 Alpha virt. eigenvalues -- 7.25707 7.36551 7.37185 7.37370 7.38053 Alpha virt. eigenvalues -- 7.39832 7.39946 7.40376 7.42460 7.43654 Alpha virt. eigenvalues -- 7.43913 7.48360 7.48388 7.48978 7.49859 Alpha virt. eigenvalues -- 7.50016 7.50364 7.50602 7.57300 7.57324 Alpha virt. eigenvalues -- 7.63420 7.66476 7.66586 7.68739 7.72624 Alpha virt. eigenvalues -- 7.73470 7.73931 7.75582 7.78257 7.80007 Alpha virt. eigenvalues -- 7.80389 7.81493 7.82513 7.85002 7.86092 Alpha virt. eigenvalues -- 7.86158 7.95378 7.96331 7.97046 7.98750 Alpha virt. eigenvalues -- 7.98847 7.99400 8.02059 8.03463 8.04168 Alpha virt. eigenvalues -- 8.05426 8.05628 8.07868 8.09447 8.13523 Alpha virt. eigenvalues -- 8.13564 8.14196 8.14624 8.17075 8.18722 Alpha virt. eigenvalues -- 8.19254 8.19295 8.22296 8.22385 8.23633 Alpha virt. eigenvalues -- 8.23803 8.26901 8.33834 8.36372 8.36637 Alpha virt. eigenvalues -- 8.38908 8.39637 8.40290 8.41314 8.41897 Alpha virt. eigenvalues -- 8.45009 8.45696 8.48042 8.48407 8.49431 Alpha virt. eigenvalues -- 8.49651 8.51460 8.51803 8.52176 8.52796 Alpha virt. eigenvalues -- 8.54314 8.57988 8.58788 8.59067 8.60446 Alpha virt. eigenvalues -- 8.60700 8.63731 8.66802 8.67843 8.71103 Alpha virt. eigenvalues -- 8.73430 8.79498 8.85647 8.85839 8.87770 Alpha virt. eigenvalues -- 8.89614 8.89764 8.90637 8.91633 8.91854 Alpha virt. eigenvalues -- 8.93661 8.96741 8.98161 8.98357 9.00557 Alpha virt. eigenvalues -- 9.02067 9.03700 9.05425 9.06240 9.07375 Alpha virt. eigenvalues -- 9.08944 9.13455 9.13496 9.13553 9.16791 Alpha virt. eigenvalues -- 9.16993 9.23345 9.31572 9.43104 9.43411 Alpha virt. eigenvalues -- 9.48841 9.67799 9.73011 9.73292 9.76986 Alpha virt. eigenvalues -- 9.79406 9.79439 9.81268 9.83839 9.84696 Alpha virt. eigenvalues -- 9.85359 9.88390 9.88684 9.88703 9.90407 Alpha virt. eigenvalues -- 9.91150 9.93434 9.94647 9.95487 10.12111 Alpha virt. eigenvalues -- 10.12555 10.13141 10.22549 10.22564 10.25976 Alpha virt. eigenvalues -- 10.27693 10.28103 10.32777 10.40859 10.42931 Alpha virt. eigenvalues -- 10.44867 10.46051 10.58371 10.58601 10.62277 Alpha virt. eigenvalues -- 10.62486 10.68572 10.71200 10.78009 11.01359 Alpha virt. eigenvalues -- 11.35757 11.35898 12.09038 12.29496 12.33322 Alpha virt. eigenvalues -- 12.33840 12.35088 12.35553 12.44287 13.29093 Alpha virt. eigenvalues -- 13.36585 13.36889 24.76587 28.76144 29.05419 Alpha virt. eigenvalues -- 29.09816 29.09968 29.14162 29.18896 38.10157 Alpha virt. eigenvalues -- 84.18537 148.14895 148.15328 148.15635 197.46206 Alpha virt. eigenvalues -- 451.22647 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929225 0.220233 -0.054750 -0.051654 -0.054750 0.238094 2 C 0.220233 4.664856 0.427846 0.434783 0.427846 -0.069068 3 H -0.054750 0.427846 0.636864 -0.022212 -0.012249 -0.003690 4 H -0.051654 0.434783 -0.022212 0.632463 -0.022212 0.002947 5 H -0.054750 0.427846 -0.012249 -0.022212 0.636864 -0.008613 6 C 0.238094 -0.069068 -0.003690 0.002947 -0.008613 4.637070 7 H -0.053466 0.003878 0.001027 0.006707 -0.000492 0.436639 8 H -0.051451 -0.005397 0.002777 0.001142 -0.000052 0.422208 9 H -0.055595 -0.009929 -0.000617 -0.000341 -0.000935 0.423295 10 C 0.238094 -0.069068 -0.008613 0.002947 -0.003690 -0.072534 11 H -0.051451 -0.005397 -0.000052 0.001142 0.002777 -0.008205 12 H -0.053466 0.003878 -0.000492 0.006707 0.001027 0.004173 13 H -0.055595 -0.009929 -0.000935 -0.000341 -0.000617 -0.004519 14 H 0.086301 -0.010082 0.003014 -0.002617 0.003014 -0.009057 15 S -0.050803 0.012174 0.001507 -0.000370 0.001507 0.004040 16 H 0.004387 -0.001063 0.000013 -0.000099 0.000013 0.000182 7 8 9 10 11 12 1 N -0.053466 -0.051451 -0.055595 0.238094 -0.051451 -0.053466 2 C 0.003878 -0.005397 -0.009929 -0.069068 -0.005397 0.003878 3 H 0.001027 0.002777 -0.000617 -0.008613 -0.000052 -0.000492 4 H 0.006707 0.001142 -0.000341 0.002947 0.001142 0.006707 5 H -0.000492 -0.000052 -0.000935 -0.003690 0.002777 0.001027 6 C 0.436639 0.422208 0.423295 -0.072534 -0.008205 0.004173 7 H 0.610309 -0.024083 -0.020945 0.004173 -0.000240 0.007907 8 H -0.024083 0.632880 -0.008517 -0.008205 -0.000911 -0.000240 9 H -0.020945 -0.008517 0.647554 -0.004519 0.000000 0.001926 10 C 0.004173 -0.008205 -0.004519 4.637070 0.422208 0.436639 11 H -0.000240 -0.000911 0.000000 0.422208 0.632880 -0.024083 12 H 0.007907 -0.000240 0.001926 0.436639 -0.024083 0.610309 13 H 0.001926 0.000000 0.001493 0.423295 -0.008517 -0.020945 14 H -0.001639 0.002952 0.001230 -0.009057 0.002952 -0.001639 15 S -0.000133 0.001798 -0.000549 0.004040 0.001798 -0.000133 16 H 0.000069 0.000022 -0.000226 0.000182 0.000022 0.000069 13 14 15 16 1 N -0.055595 0.086301 -0.050803 0.004387 2 C -0.009929 -0.010082 0.012174 -0.001063 3 H -0.000935 0.003014 0.001507 0.000013 4 H -0.000341 -0.002617 -0.000370 -0.000099 5 H -0.000617 0.003014 0.001507 0.000013 6 C -0.004519 -0.009057 0.004040 0.000182 7 H 0.001926 -0.001639 -0.000133 0.000069 8 H 0.000000 0.002952 0.001798 0.000022 9 H 0.001493 0.001230 -0.000549 -0.000226 10 C 0.423295 -0.009057 0.004040 0.000182 11 H -0.008517 0.002952 0.001798 0.000022 12 H -0.020945 -0.001639 -0.000133 0.000069 13 H 0.647554 0.001230 -0.000549 -0.000226 14 H 0.001230 0.496246 0.293952 -0.003622 15 S -0.000549 0.293952 15.658580 0.343843 16 H -0.000226 -0.003622 0.343843 0.600092 Mulliken charges: 1 1 N -0.183352 2 C -0.015558 3 H 0.030563 4 H 0.011009 5 H 0.030563 6 C 0.007041 7 H 0.028363 8 H 0.035078 9 H 0.026675 10 C 0.007041 11 H 0.035078 12 H 0.028363 13 H 0.026675 14 H 0.146823 15 S -0.270702 16 H 0.056341 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183352 2 C 0.056577 6 C 0.097156 10 C 0.097156 15 S -0.067537 APT charges: 1 1 N -0.730224 2 C 0.320659 3 H -0.009098 4 H -0.080961 5 H -0.009098 6 C 0.325372 7 H -0.083718 8 H -0.007827 9 H -0.013010 10 C 0.325372 11 H -0.007827 12 H -0.083718 13 H -0.013010 14 H 0.361784 15 S -0.326811 16 H 0.032115 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730224 2 C 0.221501 6 C 0.220817 10 C 0.220817 15 S 0.067088 Electronic spatial extent (au): = 929.4642 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6739 Y= -0.8352 Z= 0.0000 Tot= 2.8013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8849 YY= -39.8815 ZZ= -42.9970 XY= -2.7165 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6304 YY= 3.3729 ZZ= 0.2575 XY= -2.7165 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1564 YYY= -1.7803 ZZZ= 0.0000 XYY= 1.6696 XXY= -8.2368 XXZ= 0.0000 XZZ= -6.1589 YZZ= -0.0107 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8318 YYYY= -220.3507 ZZZZ= -219.8569 XXXY= -48.4137 XXXZ= 0.0000 YYYX= -26.9774 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.3986 XXZZ= -198.2111 YYZZ= -74.1587 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6180 N-N= 2.356416860735D+02 E-N=-1.825771181251D+03 KE= 5.723939084277D+02 Exact polarizability: 90.693 0.770 74.232 0.000 0.000 75.399 Approx polarizability: 117.867 -0.349 106.392 0.000 0.000 103.043 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000002119 -0.000503462 0.000000000 2 6 0.001000329 0.000544860 0.000000000 3 1 -0.000237726 0.000196315 0.000050851 4 1 0.000038947 -0.000469833 0.000000000 5 1 -0.000237726 0.000196315 -0.000050851 6 6 -0.000503208 0.000032494 -0.000290524 7 1 -0.000015016 -0.000120411 0.000202147 8 1 0.000115587 0.000039682 -0.000119115 9 1 0.000120321 0.000063940 -0.000050193 10 6 -0.000503207 0.000032494 0.000290524 11 1 0.000115587 0.000039682 0.000119115 12 1 -0.000015016 -0.000120411 -0.000202146 13 1 0.000120321 0.000063940 0.000050193 14 1 0.000008594 -0.000047093 0.000000000 15 16 0.000039490 0.000060546 0.000000000 16 1 -0.000049395 -0.000009058 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000329 RMS 0.000244418 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 17 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6525587424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6414708057 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.44D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.91D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= -0.000008 -0.000033 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000032 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016604377 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68758091D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.38D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.61D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.52D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.50D-06 2.38D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.62D-09 9.78D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.60D-12 3.43D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.91D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83016 -14.33159 -10.20069 -10.20059 -10.20058 Alpha occ. eigenvalues -- -7.91269 -5.87553 -5.87246 -5.86776 -0.93967 Alpha occ. eigenvalues -- -0.72143 -0.72138 -0.71537 -0.60715 -0.48918 Alpha occ. eigenvalues -- -0.48374 -0.48347 -0.41739 -0.41010 -0.40904 Alpha occ. eigenvalues -- -0.38493 -0.37936 -0.37916 -0.34597 -0.24272 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01027 0.01502 0.01697 0.03134 Alpha virt. eigenvalues -- 0.04157 0.04407 0.04797 0.05433 0.05915 Alpha virt. eigenvalues -- 0.06218 0.08303 0.08850 0.08928 0.10100 Alpha virt. eigenvalues -- 0.10612 0.10813 0.11462 0.12244 0.12463 Alpha virt. eigenvalues -- 0.13904 0.14102 0.16268 0.16625 0.16941 Alpha virt. eigenvalues -- 0.17503 0.18319 0.19548 0.19613 0.19752 Alpha virt. eigenvalues -- 0.19825 0.20393 0.20969 0.21976 0.22765 Alpha virt. eigenvalues -- 0.23233 0.24269 0.24866 0.25264 0.25604 Alpha virt. eigenvalues -- 0.26198 0.26518 0.26620 0.26639 0.27259 Alpha virt. eigenvalues -- 0.28073 0.28642 0.28721 0.28766 0.29503 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31214 0.32435 0.32924 Alpha virt. eigenvalues -- 0.33394 0.33629 0.34370 0.34385 0.35680 Alpha virt. eigenvalues -- 0.35792 0.36481 0.36868 0.37175 0.37349 Alpha virt. eigenvalues -- 0.38226 0.38880 0.38889 0.40261 0.41343 Alpha virt. eigenvalues -- 0.42184 0.42986 0.43034 0.44215 0.44654 Alpha virt. eigenvalues -- 0.44807 0.46078 0.46087 0.47120 0.47630 Alpha virt. eigenvalues -- 0.48038 0.48709 0.49190 0.49865 0.49892 Alpha virt. eigenvalues -- 0.50953 0.52639 0.53941 0.54614 0.55571 Alpha virt. eigenvalues -- 0.55782 0.56289 0.56854 0.57622 0.58200 Alpha virt. eigenvalues -- 0.59755 0.59874 0.60188 0.61185 0.63752 Alpha virt. eigenvalues -- 0.64437 0.64628 0.65144 0.67457 0.67560 Alpha virt. eigenvalues -- 0.67970 0.73396 0.73693 0.74544 0.75050 Alpha virt. eigenvalues -- 0.76818 0.78263 0.78683 0.79440 0.81234 Alpha virt. eigenvalues -- 0.81907 0.82902 0.83232 0.84269 0.87187 Alpha virt. eigenvalues -- 0.87674 0.88224 0.88357 0.88903 0.91472 Alpha virt. eigenvalues -- 0.92776 0.93338 0.93374 0.96478 0.97359 Alpha virt. eigenvalues -- 0.99250 0.99327 1.00763 1.01129 1.02718 Alpha virt. eigenvalues -- 1.02999 1.03999 1.04622 1.04835 1.05936 Alpha virt. eigenvalues -- 1.06621 1.08894 1.09466 1.09864 1.10498 Alpha virt. eigenvalues -- 1.11219 1.12309 1.12867 1.13022 1.14220 Alpha virt. eigenvalues -- 1.15997 1.16116 1.17695 1.18752 1.19118 Alpha virt. eigenvalues -- 1.21185 1.23625 1.23742 1.24718 1.24803 Alpha virt. eigenvalues -- 1.25475 1.26042 1.26624 1.29855 1.31704 Alpha virt. eigenvalues -- 1.32271 1.32284 1.32915 1.36143 1.37588 Alpha virt. eigenvalues -- 1.37901 1.38386 1.40564 1.42117 1.44178 Alpha virt. eigenvalues -- 1.44277 1.45706 1.45843 1.47316 1.47947 Alpha virt. eigenvalues -- 1.49370 1.49800 1.50177 1.57055 1.57567 Alpha virt. eigenvalues -- 1.58675 1.59982 1.60938 1.61377 1.65485 Alpha virt. eigenvalues -- 1.66252 1.67804 1.73378 1.75774 1.80069 Alpha virt. eigenvalues -- 1.80387 1.83663 1.84118 1.84535 1.88728 Alpha virt. eigenvalues -- 1.89337 1.89901 1.94992 1.98687 1.99010 Alpha virt. eigenvalues -- 2.00204 2.03448 2.04063 2.04270 2.05684 Alpha virt. eigenvalues -- 2.06737 2.07770 2.09500 2.09897 2.13862 Alpha virt. eigenvalues -- 2.14744 2.14994 2.16268 2.16544 2.17046 Alpha virt. eigenvalues -- 2.17832 2.20379 2.20808 2.22361 2.23542 Alpha virt. eigenvalues -- 2.24219 2.26014 2.26098 2.27515 2.29486 Alpha virt. eigenvalues -- 2.29961 2.31709 2.33496 2.34024 2.34548 Alpha virt. eigenvalues -- 2.37088 2.37889 2.38634 2.40604 2.42917 Alpha virt. eigenvalues -- 2.44026 2.47487 2.48392 2.51346 2.52817 Alpha virt. eigenvalues -- 2.52833 2.54392 2.54605 2.55253 2.56112 Alpha virt. eigenvalues -- 2.56786 2.57449 2.58657 2.60983 2.62284 Alpha virt. eigenvalues -- 2.66758 2.68363 2.68387 2.69263 2.70181 Alpha virt. eigenvalues -- 2.70555 2.71140 2.71315 2.73829 2.76910 Alpha virt. eigenvalues -- 2.77710 2.79564 2.81129 2.82311 2.83540 Alpha virt. eigenvalues -- 2.84377 2.87768 2.87831 2.87978 2.90081 Alpha virt. eigenvalues -- 2.90123 2.91940 2.92632 2.93032 2.94332 Alpha virt. eigenvalues -- 2.95709 2.96198 2.96609 2.99048 2.99397 Alpha virt. eigenvalues -- 3.01071 3.01565 3.02054 3.02771 3.04356 Alpha virt. eigenvalues -- 3.05474 3.06685 3.06962 3.07515 3.09844 Alpha virt. eigenvalues -- 3.12702 3.15642 3.16733 3.17858 3.18390 Alpha virt. eigenvalues -- 3.19504 3.20534 3.24684 3.25125 3.26720 Alpha virt. eigenvalues -- 3.27860 3.30972 3.31571 3.32588 3.33051 Alpha virt. eigenvalues -- 3.33135 3.35170 3.36279 3.38712 3.40116 Alpha virt. eigenvalues -- 3.40425 3.41752 3.44931 3.45202 3.46159 Alpha virt. eigenvalues -- 3.47151 3.49769 3.50240 3.55107 3.55252 Alpha virt. eigenvalues -- 3.55474 3.55662 3.58225 3.58975 3.62409 Alpha virt. eigenvalues -- 3.62732 3.66709 3.67305 3.67432 3.69576 Alpha virt. eigenvalues -- 3.74974 3.75279 3.76401 3.76736 3.81304 Alpha virt. eigenvalues -- 3.81794 3.82136 3.90715 3.90982 3.91068 Alpha virt. eigenvalues -- 3.95147 3.95854 3.96519 3.97036 3.97939 Alpha virt. eigenvalues -- 4.00136 4.01631 4.03010 4.03831 4.07598 Alpha virt. eigenvalues -- 4.09039 4.09055 4.14104 4.14149 4.20954 Alpha virt. eigenvalues -- 4.21318 4.24924 4.25784 4.29591 4.37133 Alpha virt. eigenvalues -- 4.42514 4.44103 4.47936 4.48688 4.53596 Alpha virt. eigenvalues -- 4.60444 4.81768 4.83020 4.90564 5.10850 Alpha virt. eigenvalues -- 5.11368 5.15633 5.18485 5.28598 5.28694 Alpha virt. eigenvalues -- 5.46365 5.46432 5.52513 5.52581 5.57483 Alpha virt. eigenvalues -- 5.58757 5.69103 5.69330 5.72531 5.73112 Alpha virt. eigenvalues -- 5.76908 5.77379 5.77876 5.77898 5.79630 Alpha virt. eigenvalues -- 5.81846 5.82346 5.83448 5.83571 5.84093 Alpha virt. eigenvalues -- 5.85796 5.87513 5.90620 5.90714 5.90734 Alpha virt. eigenvalues -- 5.92776 5.93011 5.93396 5.94366 5.95090 Alpha virt. eigenvalues -- 5.99680 5.99942 6.05271 6.05766 6.06004 Alpha virt. eigenvalues -- 6.06497 6.06791 6.13396 6.14307 6.17278 Alpha virt. eigenvalues -- 6.21267 6.23107 6.23626 6.23942 6.26436 Alpha virt. eigenvalues -- 6.26982 6.27980 6.30232 6.30701 6.32327 Alpha virt. eigenvalues -- 6.33528 6.35486 6.35661 6.36756 6.38206 Alpha virt. eigenvalues -- 6.38686 6.39237 6.43332 6.45973 6.46657 Alpha virt. eigenvalues -- 6.47629 6.47888 6.50274 6.51079 6.52296 Alpha virt. eigenvalues -- 6.55416 6.55878 6.59763 6.64594 6.65310 Alpha virt. eigenvalues -- 6.68654 6.68750 6.69613 6.70355 6.74985 Alpha virt. eigenvalues -- 6.75437 6.76630 6.80014 6.80521 6.82715 Alpha virt. eigenvalues -- 6.83136 6.85134 6.87520 6.88081 6.94262 Alpha virt. eigenvalues -- 6.99919 7.01272 7.01788 7.05756 7.06107 Alpha virt. eigenvalues -- 7.08613 7.16512 7.17543 7.22102 7.24456 Alpha virt. eigenvalues -- 7.25756 7.36567 7.37004 7.37455 7.38106 Alpha virt. eigenvalues -- 7.39709 7.40177 7.40415 7.42346 7.43499 Alpha virt. eigenvalues -- 7.44017 7.48295 7.48379 7.48730 7.49832 Alpha virt. eigenvalues -- 7.50301 7.50379 7.50606 7.57211 7.57405 Alpha virt. eigenvalues -- 7.63400 7.66357 7.66705 7.68750 7.72619 Alpha virt. eigenvalues -- 7.73396 7.73969 7.75641 7.78254 7.80118 Alpha virt. eigenvalues -- 7.80290 7.81676 7.82406 7.85009 7.85995 Alpha virt. eigenvalues -- 7.86180 7.95353 7.96385 7.97045 7.98681 Alpha virt. eigenvalues -- 7.98779 7.99474 8.02044 8.03354 8.04194 Alpha virt. eigenvalues -- 8.05416 8.05931 8.07782 8.09348 8.13398 Alpha virt. eigenvalues -- 8.13579 8.14267 8.14697 8.17021 8.18646 Alpha virt. eigenvalues -- 8.19352 8.19357 8.22225 8.22447 8.23681 Alpha virt. eigenvalues -- 8.23766 8.26943 8.33761 8.36476 8.36572 Alpha virt. eigenvalues -- 8.38971 8.39648 8.40335 8.41357 8.41753 Alpha virt. eigenvalues -- 8.44926 8.45805 8.48030 8.48404 8.49457 Alpha virt. eigenvalues -- 8.49654 8.51429 8.51808 8.52164 8.52804 Alpha virt. eigenvalues -- 8.54341 8.57976 8.58697 8.59086 8.60527 Alpha virt. eigenvalues -- 8.60657 8.63864 8.67164 8.67482 8.70998 Alpha virt. eigenvalues -- 8.73497 8.79437 8.85502 8.85843 8.87972 Alpha virt. eigenvalues -- 8.89543 8.89875 8.90664 8.91476 8.91860 Alpha virt. eigenvalues -- 8.93697 8.96763 8.98158 8.98424 9.00736 Alpha virt. eigenvalues -- 9.01797 9.03595 9.05637 9.06014 9.07434 Alpha virt. eigenvalues -- 9.08916 9.13168 9.13623 9.13797 9.16605 Alpha virt. eigenvalues -- 9.17172 9.23262 9.31581 9.42798 9.43672 Alpha virt. eigenvalues -- 9.48867 9.67649 9.72793 9.73670 9.76991 Alpha virt. eigenvalues -- 9.79322 9.79520 9.81266 9.83842 9.84635 Alpha virt. eigenvalues -- 9.85338 9.88368 9.88628 9.88704 9.90441 Alpha virt. eigenvalues -- 9.91111 9.93561 9.95049 9.95062 10.12135 Alpha virt. eigenvalues -- 10.12609 10.13054 10.22496 10.22608 10.25992 Alpha virt. eigenvalues -- 10.27757 10.28090 10.32750 10.40830 10.43009 Alpha virt. eigenvalues -- 10.44902 10.45939 10.58243 10.58767 10.62349 Alpha virt. eigenvalues -- 10.62370 10.68576 10.71196 10.78006 11.01346 Alpha virt. eigenvalues -- 11.35695 11.35955 12.09013 12.29790 12.32915 Alpha virt. eigenvalues -- 12.33831 12.35149 12.35559 12.44265 13.29092 Alpha virt. eigenvalues -- 13.36620 13.36856 24.76578 28.76148 29.05406 Alpha virt. eigenvalues -- 29.09789 29.10000 29.14211 29.18852 38.10135 Alpha virt. eigenvalues -- 84.18530 148.14863 148.15313 148.15693 197.46183 Alpha virt. eigenvalues -- 451.22636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929284 0.223629 -0.053813 -0.052495 -0.053813 0.236407 2 C 0.223629 4.663176 0.427938 0.433316 0.427938 -0.069079 3 H -0.053813 0.427938 0.635757 -0.021956 -0.013195 -0.003765 4 H -0.052495 0.433316 -0.021956 0.633298 -0.021956 0.003109 5 H -0.053813 0.427938 -0.013195 -0.021956 0.635757 -0.008414 6 C 0.236407 -0.069079 -0.003765 0.003109 -0.008414 4.638348 7 H -0.052948 0.003724 0.001054 0.006737 -0.000454 0.437367 8 H -0.052284 -0.005166 0.002872 0.001175 -0.000022 0.422319 9 H -0.055715 -0.009980 -0.000605 -0.000374 -0.000919 0.423067 10 C 0.236407 -0.069079 -0.008414 0.003109 -0.003765 -0.072776 11 H -0.052284 -0.005166 -0.000022 0.001175 0.002872 -0.008415 12 H -0.052948 0.003724 -0.000454 0.006737 0.001054 0.004159 13 H -0.055715 -0.009980 -0.000919 -0.000374 -0.000605 -0.004723 14 H 0.086117 -0.009526 0.003120 -0.002606 0.003120 -0.009240 15 S -0.050844 0.012151 0.001481 -0.000353 0.001481 0.004038 16 H 0.004377 -0.001076 0.000011 -0.000101 0.000011 0.000178 7 8 9 10 11 12 1 N -0.052948 -0.052284 -0.055715 0.236407 -0.052284 -0.052948 2 C 0.003724 -0.005166 -0.009980 -0.069079 -0.005166 0.003724 3 H 0.001054 0.002872 -0.000605 -0.008414 -0.000022 -0.000454 4 H 0.006737 0.001175 -0.000374 0.003109 0.001175 0.006737 5 H -0.000454 -0.000022 -0.000919 -0.003765 0.002872 0.001054 6 C 0.437367 0.422319 0.423067 -0.072776 -0.008415 0.004159 7 H 0.609701 -0.024126 -0.021062 0.004159 -0.000247 0.007896 8 H -0.024126 0.633232 -0.007965 -0.008415 -0.000945 -0.000247 9 H -0.021062 -0.007965 0.648292 -0.004723 -0.000049 0.001866 10 C 0.004159 -0.008415 -0.004723 4.638348 0.422319 0.437367 11 H -0.000247 -0.000945 -0.000049 0.422319 0.633232 -0.024126 12 H 0.007896 -0.000247 0.001866 0.437367 -0.024126 0.609701 13 H 0.001866 -0.000049 0.001211 0.423067 -0.007965 -0.021062 14 H -0.001643 0.002837 0.001244 -0.009240 0.002837 -0.001643 15 S -0.000135 0.001794 -0.000547 0.004038 0.001794 -0.000135 16 H 0.000068 0.000022 -0.000225 0.000178 0.000022 0.000068 13 14 15 16 1 N -0.055715 0.086117 -0.050844 0.004377 2 C -0.009980 -0.009526 0.012151 -0.001076 3 H -0.000919 0.003120 0.001481 0.000011 4 H -0.000374 -0.002606 -0.000353 -0.000101 5 H -0.000605 0.003120 0.001481 0.000011 6 C -0.004723 -0.009240 0.004038 0.000178 7 H 0.001866 -0.001643 -0.000135 0.000068 8 H -0.000049 0.002837 0.001794 0.000022 9 H 0.001211 0.001244 -0.000547 -0.000225 10 C 0.423067 -0.009240 0.004038 0.000178 11 H -0.007965 0.002837 0.001794 0.000022 12 H -0.021062 -0.001643 -0.000135 0.000068 13 H 0.648292 0.001244 -0.000547 -0.000225 14 H 0.001244 0.496101 0.294141 -0.003696 15 S -0.000547 0.294141 15.658233 0.343832 16 H -0.000225 -0.003696 0.343832 0.600270 Mulliken charges: 1 1 N -0.183361 2 C -0.016543 3 H 0.030911 4 H 0.011562 5 H 0.030911 6 C 0.007419 7 H 0.028044 8 H 0.034966 9 H 0.026483 10 C 0.007419 11 H 0.034966 12 H 0.028044 13 H 0.026483 14 H 0.146833 15 S -0.270424 16 H 0.056288 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183361 2 C 0.056841 6 C 0.096912 10 C 0.096912 15 S -0.067303 APT charges: 1 1 N -0.730201 2 C 0.319891 3 H -0.008758 4 H -0.080906 5 H -0.008758 6 C 0.325741 7 H -0.083749 8 H -0.007983 9 H -0.013188 10 C 0.325741 11 H -0.007983 12 H -0.083749 13 H -0.013188 14 H 0.361612 15 S -0.326718 16 H 0.032195 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730201 2 C 0.221469 6 C 0.220822 10 C 0.220822 15 S 0.067088 Electronic spatial extent (au): = 929.4554 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6731 Y= -0.8279 Z= 0.0000 Tot= 2.7984 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8850 YY= -39.8740 ZZ= -43.0049 XY= -2.7073 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6304 YY= 3.3807 ZZ= 0.2497 XY= -2.7073 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1562 YYY= -1.6967 ZZZ= 0.0000 XYY= 1.6835 XXY= -8.2890 XXZ= 0.0000 XZZ= -6.1674 YZZ= 0.0184 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8349 YYYY= -220.3774 ZZZZ= -219.9588 XXXY= -48.1186 XXXZ= 0.0000 YYYX= -27.0612 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.4763 XXZZ= -198.1135 YYZZ= -74.1125 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6460 N-N= 2.356414708057D+02 E-N=-1.825770842600D+03 KE= 5.723939357195D+02 Exact polarizability: 90.690 0.803 74.236 0.000 0.000 75.395 Approx polarizability: 117.865 -0.276 106.419 0.000 0.000 103.023 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000194 0.000498213 0.000000000 2 6 -0.001007115 -0.000534592 0.000000000 3 1 0.000233723 -0.000198763 -0.000055888 4 1 -0.000026477 0.000471073 0.000000000 5 1 0.000233723 -0.000198763 0.000055888 6 6 0.000502262 -0.000033779 0.000293038 7 1 0.000018183 0.000120272 -0.000201797 8 1 -0.000116735 -0.000040620 0.000117733 9 1 -0.000121346 -0.000062304 0.000050256 10 6 0.000502262 -0.000033779 -0.000293037 11 1 -0.000116735 -0.000040620 -0.000117733 12 1 0.000018183 0.000120272 0.000201796 13 1 -0.000121346 -0.000062304 -0.000050256 14 1 -0.000008432 0.000047157 0.000000000 15 16 -0.000039965 -0.000060353 0.000000000 16 1 0.000049620 0.000008889 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001007115 RMS 0.000244337 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 17 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6526668486 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6415785510 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 0.000013 Rot= 1.000000 -0.000004 -0.000034 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016604355 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68432976D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 31 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.73D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.63D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.99D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 280 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20070 -10.20061 -10.20056 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93967 Alpha occ. eigenvalues -- -0.72146 -0.72136 -0.71536 -0.60715 -0.48920 Alpha occ. eigenvalues -- -0.48373 -0.48348 -0.41745 -0.40995 -0.40922 Alpha occ. eigenvalues -- -0.38492 -0.37932 -0.37921 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05433 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08302 0.08847 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10614 0.10812 0.11462 0.12243 0.12463 Alpha virt. eigenvalues -- 0.13903 0.14109 0.16267 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17496 0.18314 0.19543 0.19616 0.19752 Alpha virt. eigenvalues -- 0.19827 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23230 0.24273 0.24860 0.25257 0.25610 Alpha virt. eigenvalues -- 0.26193 0.26525 0.26611 0.26631 0.27257 Alpha virt. eigenvalues -- 0.28086 0.28644 0.28723 0.28761 0.29515 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31212 0.32432 0.32919 Alpha virt. eigenvalues -- 0.33401 0.33626 0.34359 0.34397 0.35680 Alpha virt. eigenvalues -- 0.35799 0.36492 0.36866 0.37175 0.37340 Alpha virt. eigenvalues -- 0.38220 0.38889 0.38894 0.40233 0.41345 Alpha virt. eigenvalues -- 0.42184 0.42989 0.43033 0.44202 0.44654 Alpha virt. eigenvalues -- 0.44801 0.46073 0.46104 0.47096 0.47613 Alpha virt. eigenvalues -- 0.48050 0.48695 0.49198 0.49874 0.49901 Alpha virt. eigenvalues -- 0.50963 0.52642 0.53930 0.54638 0.55565 Alpha virt. eigenvalues -- 0.55782 0.56292 0.56870 0.57601 0.58191 Alpha virt. eigenvalues -- 0.59762 0.59861 0.60207 0.61201 0.63764 Alpha virt. eigenvalues -- 0.64420 0.64640 0.65121 0.67448 0.67575 Alpha virt. eigenvalues -- 0.67956 0.73409 0.73666 0.74548 0.75036 Alpha virt. eigenvalues -- 0.76833 0.78268 0.78685 0.79448 0.81233 Alpha virt. eigenvalues -- 0.81899 0.82920 0.83214 0.84267 0.87192 Alpha virt. eigenvalues -- 0.87707 0.88221 0.88339 0.88904 0.91486 Alpha virt. eigenvalues -- 0.92777 0.93332 0.93377 0.96487 0.97384 Alpha virt. eigenvalues -- 0.99218 0.99316 1.00748 1.01090 1.02728 Alpha virt. eigenvalues -- 1.03028 1.03983 1.04656 1.04830 1.05938 Alpha virt. eigenvalues -- 1.06618 1.08890 1.09457 1.09847 1.10502 Alpha virt. eigenvalues -- 1.11213 1.12302 1.12897 1.13016 1.14225 Alpha virt. eigenvalues -- 1.15963 1.16126 1.17707 1.18743 1.19122 Alpha virt. eigenvalues -- 1.21192 1.23615 1.23749 1.24720 1.24804 Alpha virt. eigenvalues -- 1.25457 1.26046 1.26631 1.29942 1.31674 Alpha virt. eigenvalues -- 1.32262 1.32277 1.32916 1.36155 1.37583 Alpha virt. eigenvalues -- 1.37912 1.38336 1.40562 1.42126 1.44177 Alpha virt. eigenvalues -- 1.44299 1.45690 1.45844 1.47257 1.47944 Alpha virt. eigenvalues -- 1.49404 1.49845 1.50244 1.56889 1.57532 Alpha virt. eigenvalues -- 1.58787 1.59963 1.60983 1.61367 1.65519 Alpha virt. eigenvalues -- 1.66237 1.67802 1.73398 1.75783 1.80064 Alpha virt. eigenvalues -- 1.80395 1.83663 1.84172 1.84494 1.88753 Alpha virt. eigenvalues -- 1.89348 1.89829 1.94996 1.98655 1.99051 Alpha virt. eigenvalues -- 2.00178 2.03430 2.04052 2.04283 2.05703 Alpha virt. eigenvalues -- 2.06757 2.07788 2.09475 2.09926 2.13871 Alpha virt. eigenvalues -- 2.14754 2.14980 2.16219 2.16579 2.17016 Alpha virt. eigenvalues -- 2.17848 2.20406 2.20825 2.22355 2.23580 Alpha virt. eigenvalues -- 2.24211 2.26029 2.26134 2.27479 2.29407 Alpha virt. eigenvalues -- 2.30032 2.31726 2.33494 2.34066 2.34454 Alpha virt. eigenvalues -- 2.37146 2.37918 2.38581 2.40560 2.42909 Alpha virt. eigenvalues -- 2.44029 2.47477 2.48431 2.51321 2.52815 Alpha virt. eigenvalues -- 2.52831 2.54404 2.54626 2.55219 2.56131 Alpha virt. eigenvalues -- 2.56753 2.57449 2.58675 2.60984 2.62242 Alpha virt. eigenvalues -- 2.66724 2.68348 2.68403 2.69337 2.70224 Alpha virt. eigenvalues -- 2.70560 2.71159 2.71288 2.73778 2.76917 Alpha virt. eigenvalues -- 2.77731 2.79548 2.81098 2.82286 2.83597 Alpha virt. eigenvalues -- 2.84478 2.87739 2.87787 2.87976 2.90064 Alpha virt. eigenvalues -- 2.90113 2.91937 2.92603 2.93076 2.94306 Alpha virt. eigenvalues -- 2.95724 2.96199 2.96564 2.99049 2.99441 Alpha virt. eigenvalues -- 3.01101 3.01563 3.02033 3.02799 3.04352 Alpha virt. eigenvalues -- 3.05440 3.06704 3.06951 3.07514 3.09832 Alpha virt. eigenvalues -- 3.12696 3.15594 3.16755 3.17831 3.18437 Alpha virt. eigenvalues -- 3.19492 3.20539 3.24688 3.25135 3.26732 Alpha virt. eigenvalues -- 3.27779 3.30965 3.31572 3.32628 3.33064 Alpha virt. eigenvalues -- 3.33170 3.35239 3.36235 3.38707 3.40097 Alpha virt. eigenvalues -- 3.40405 3.41795 3.44900 3.45161 3.46243 Alpha virt. eigenvalues -- 3.47154 3.49723 3.50216 3.55121 3.55153 Alpha virt. eigenvalues -- 3.55483 3.55689 3.58277 3.58984 3.62452 Alpha virt. eigenvalues -- 3.62714 3.66588 3.67316 3.67495 3.69627 Alpha virt. eigenvalues -- 3.74972 3.75167 3.76398 3.76803 3.81319 Alpha virt. eigenvalues -- 3.81731 3.82205 3.90695 3.90982 3.91059 Alpha virt. eigenvalues -- 3.95245 3.95847 3.96552 3.97036 3.98010 Alpha virt. eigenvalues -- 3.99902 4.01643 4.03040 4.03799 4.07604 Alpha virt. eigenvalues -- 4.09031 4.09052 4.14045 4.14169 4.21043 Alpha virt. eigenvalues -- 4.21403 4.24924 4.25788 4.29466 4.37167 Alpha virt. eigenvalues -- 4.42499 4.44125 4.48019 4.48651 4.53608 Alpha virt. eigenvalues -- 4.60468 4.81679 4.83099 4.90573 5.10892 Alpha virt. eigenvalues -- 5.11303 5.15634 5.18491 5.28530 5.28771 Alpha virt. eigenvalues -- 5.46233 5.46564 5.52454 5.52631 5.57482 Alpha virt. eigenvalues -- 5.58763 5.69119 5.69301 5.72531 5.73120 Alpha virt. eigenvalues -- 5.76931 5.77433 5.77867 5.77891 5.79577 Alpha virt. eigenvalues -- 5.81840 5.82349 5.83427 5.83597 5.84066 Alpha virt. eigenvalues -- 5.85788 5.87535 5.90521 5.90680 5.90864 Alpha virt. eigenvalues -- 5.92817 5.93028 5.93333 5.94365 5.95074 Alpha virt. eigenvalues -- 5.99705 5.99915 6.05272 6.05744 6.06066 Alpha virt. eigenvalues -- 6.06583 6.06668 6.13360 6.14357 6.17231 Alpha virt. eigenvalues -- 6.21287 6.23106 6.23646 6.23909 6.26405 Alpha virt. eigenvalues -- 6.27011 6.28010 6.30290 6.30619 6.32309 Alpha virt. eigenvalues -- 6.33584 6.35456 6.35633 6.36748 6.38197 Alpha virt. eigenvalues -- 6.38694 6.39204 6.43314 6.45972 6.46661 Alpha virt. eigenvalues -- 6.47602 6.47979 6.50208 6.51088 6.52327 Alpha virt. eigenvalues -- 6.55403 6.55853 6.59818 6.64599 6.65310 Alpha virt. eigenvalues -- 6.68593 6.68789 6.69605 6.70373 6.75031 Alpha virt. eigenvalues -- 6.75436 6.76647 6.80019 6.80523 6.82730 Alpha virt. eigenvalues -- 6.83093 6.85127 6.87528 6.88080 6.94226 Alpha virt. eigenvalues -- 6.99946 7.01216 7.01806 7.05742 7.06116 Alpha virt. eigenvalues -- 7.08617 7.16542 7.17500 7.22101 7.24504 Alpha virt. eigenvalues -- 7.25732 7.36559 7.37099 7.37390 7.38099 Alpha virt. eigenvalues -- 7.39769 7.40001 7.40462 7.42396 7.43557 Alpha virt. eigenvalues -- 7.43985 7.48312 7.48573 7.48656 7.49847 Alpha virt. eigenvalues -- 7.50089 7.50511 7.50556 7.57245 7.57375 Alpha virt. eigenvalues -- 7.63410 7.66402 7.66660 7.68745 7.72621 Alpha virt. eigenvalues -- 7.73423 7.73963 7.75610 7.78256 7.80056 Alpha virt. eigenvalues -- 7.80346 7.81578 7.82467 7.85005 7.86041 Alpha virt. eigenvalues -- 7.86172 7.95366 7.96357 7.97045 7.98712 Alpha virt. eigenvalues -- 7.98815 7.99439 8.02051 8.03409 8.04178 Alpha virt. eigenvalues -- 8.05419 8.05777 8.07840 8.09389 8.13439 Alpha virt. eigenvalues -- 8.13588 8.14226 8.14667 8.17044 8.18695 Alpha virt. eigenvalues -- 8.19293 8.19333 8.22259 8.22416 8.23651 Alpha virt. eigenvalues -- 8.23788 8.26926 8.33795 8.36417 8.36612 Alpha virt. eigenvalues -- 8.38936 8.39645 8.40312 8.41335 8.41827 Alpha virt. eigenvalues -- 8.44965 8.45752 8.48036 8.48404 8.49446 Alpha virt. eigenvalues -- 8.49653 8.51444 8.51806 8.52170 8.52802 Alpha virt. eigenvalues -- 8.54327 8.57984 8.58782 8.59034 8.60503 Alpha virt. eigenvalues -- 8.60662 8.63800 8.66959 8.67686 8.71050 Alpha virt. eigenvalues -- 8.73465 8.79465 8.85572 8.85841 8.87875 Alpha virt. eigenvalues -- 8.89585 8.89818 8.90652 8.91556 8.91857 Alpha virt. eigenvalues -- 8.93680 8.96745 8.98158 8.98396 9.00641 Alpha virt. eigenvalues -- 9.01903 9.03663 9.05572 9.06102 9.07401 Alpha virt. eigenvalues -- 9.08933 9.13335 9.13444 9.13768 9.16691 Alpha virt. eigenvalues -- 9.17086 9.23305 9.31577 9.42910 9.43583 Alpha virt. eigenvalues -- 9.48852 9.67727 9.72882 9.73487 9.77004 Alpha virt. eigenvalues -- 9.79355 9.79489 9.81267 9.83840 9.84662 Alpha virt. eigenvalues -- 9.85344 9.88380 9.88628 9.88734 9.90426 Alpha virt. eigenvalues -- 9.91131 9.93468 9.94829 9.95322 10.12117 Alpha virt. eigenvalues -- 10.12593 10.13094 10.22501 10.22608 10.25974 Alpha virt. eigenvalues -- 10.27755 10.28077 10.32764 10.40844 10.42971 Alpha virt. eigenvalues -- 10.44882 10.45996 10.58298 10.58691 10.62289 Alpha virt. eigenvalues -- 10.62453 10.68574 10.71198 10.78008 11.01353 Alpha virt. eigenvalues -- 11.35722 11.35931 12.09025 12.29640 12.33105 Alpha virt. eigenvalues -- 12.33846 12.35118 12.35561 12.44276 13.29092 Alpha virt. eigenvalues -- 13.36597 13.36879 24.76583 28.76146 29.05413 Alpha virt. eigenvalues -- 29.09800 29.09986 29.14187 29.18874 38.10146 Alpha virt. eigenvalues -- 84.18534 148.14878 148.15324 148.15662 197.46194 Alpha virt. eigenvalues -- 451.22641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929256 0.221933 -0.054042 -0.052065 -0.054510 0.235688 2 C 0.221933 4.663987 0.427799 0.434047 0.427988 -0.069217 3 H -0.054042 0.427799 0.636334 -0.022076 -0.012724 -0.003869 4 H -0.052065 0.434047 -0.022076 0.632875 -0.022094 0.003050 5 H -0.054510 0.427988 -0.012724 -0.022094 0.636285 -0.008580 6 C 0.235688 -0.069217 -0.003869 0.003050 -0.008580 4.638773 7 H -0.052781 0.003729 0.001029 0.006707 -0.000467 0.437634 8 H -0.052169 -0.005360 0.002697 0.001131 -0.000059 0.422100 9 H -0.056211 -0.010095 -0.000638 -0.000375 -0.000943 0.423191 10 C 0.238809 -0.068930 -0.008448 0.003007 -0.003589 -0.072657 11 H -0.051568 -0.005209 -0.000017 0.001185 0.002951 -0.008235 12 H -0.053643 0.003877 -0.000478 0.006737 0.001053 0.004221 13 H -0.055109 -0.009821 -0.000912 -0.000340 -0.000584 -0.004686 14 H 0.086210 -0.009805 0.003097 -0.002612 0.003038 -0.009280 15 S -0.050824 0.012163 0.001497 -0.000361 0.001492 0.004088 16 H 0.004382 -0.001070 0.000012 -0.000100 0.000012 0.000176 7 8 9 10 11 12 1 N -0.052781 -0.052169 -0.056211 0.238809 -0.051568 -0.053643 2 C 0.003729 -0.005360 -0.010095 -0.068930 -0.005209 0.003877 3 H 0.001029 0.002697 -0.000638 -0.008448 -0.000017 -0.000478 4 H 0.006707 0.001131 -0.000375 0.003007 0.001185 0.006737 5 H -0.000467 -0.000059 -0.000943 -0.003589 0.002951 0.001053 6 C 0.437634 0.422100 0.423191 -0.072657 -0.008235 0.004221 7 H 0.609403 -0.024155 -0.021084 0.004107 -0.000226 0.007901 8 H -0.024155 0.633545 -0.007786 -0.008379 -0.000927 -0.000261 9 H -0.021084 -0.007786 0.648437 -0.004547 -0.000021 0.001891 10 C 0.004107 -0.008379 -0.004547 4.636681 0.422423 0.436373 11 H -0.000226 -0.000927 -0.000021 0.422423 0.632571 -0.024055 12 H 0.007901 -0.000261 0.001891 0.436373 -0.024055 0.610615 13 H 0.001901 -0.000026 0.001353 0.423170 -0.008691 -0.020920 14 H -0.001648 0.002881 0.001190 -0.009018 0.002908 -0.001635 15 S -0.000131 0.001810 -0.000538 0.003990 0.001783 -0.000138 16 H 0.000068 0.000024 -0.000226 0.000184 0.000021 0.000069 13 14 15 16 1 N -0.055109 0.086210 -0.050824 0.004382 2 C -0.009821 -0.009805 0.012163 -0.001070 3 H -0.000912 0.003097 0.001497 0.000012 4 H -0.000340 -0.002612 -0.000361 -0.000100 5 H -0.000584 0.003038 0.001492 0.000012 6 C -0.004686 -0.009280 0.004088 0.000176 7 H 0.001901 -0.001648 -0.000131 0.000068 8 H -0.000026 0.002881 0.001810 0.000024 9 H 0.001353 0.001190 -0.000538 -0.000226 10 C 0.423170 -0.009018 0.003990 0.000184 11 H -0.008691 0.002908 0.001783 0.000021 12 H -0.020920 -0.001635 -0.000138 0.000069 13 H 0.647402 0.001284 -0.000557 -0.000225 14 H 0.001284 0.496175 0.294047 -0.003659 15 S -0.000557 0.294047 15.658407 0.343837 16 H -0.000225 -0.003659 0.343837 0.600181 Mulliken charges: 1 1 N -0.183357 2 C -0.016016 3 H 0.030740 4 H 0.011286 5 H 0.030731 6 C 0.007602 7 H 0.028012 8 H 0.034936 9 H 0.026403 10 C 0.006824 11 H 0.035108 12 H 0.028393 13 H 0.026760 14 H 0.146827 15 S -0.270563 16 H 0.056315 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183357 2 C 0.056740 6 C 0.096954 10 C 0.097085 15 S -0.067422 APT charges: 1 1 N -0.730211 2 C 0.320280 3 H -0.008926 4 H -0.080934 5 H -0.008930 6 C 0.325841 7 H -0.083754 8 H -0.008038 9 H -0.013251 10 C 0.325264 11 H -0.007773 12 H -0.083710 13 H -0.012946 14 H 0.361696 15 S -0.326764 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730211 2 C 0.221489 6 C 0.220799 10 C 0.220835 15 S 0.067087 Electronic spatial extent (au): = 929.4598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6735 Y= -0.8315 Z= -0.0034 Tot= 2.7999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8849 YY= -39.8777 ZZ= -43.0010 XY= -2.7120 XZ= -0.0020 YZ= 0.0044 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6304 YY= 3.3768 ZZ= 0.2536 XY= -2.7120 XZ= -0.0020 YZ= 0.0044 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1562 YYY= -1.7383 ZZZ= -0.0401 XYY= 1.6766 XXY= -8.2627 XXZ= 0.0394 XZZ= -6.1632 YZZ= 0.0039 YYZ= -0.0139 XYZ= 0.0050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8330 YYYY= -220.3640 ZZZZ= -219.9082 XXXY= -48.2670 XXXZ= -0.1014 YYYX= -27.0193 YYYZ= 0.0422 ZZZX= 0.0446 ZZZY= -0.0106 XXYY= -179.4375 XXZZ= -198.1622 YYZZ= -74.1355 XXYZ= -0.0482 YYXZ= 0.0146 ZZXY= -8.6320 N-N= 2.356415785510D+02 E-N=-1.825771024921D+03 KE= 5.723939257868D+02 Exact polarizability: 90.691 0.787 74.234 -0.016 0.002 75.397 Approx polarizability: 117.866 -0.312 106.405 -0.030 0.009 103.033 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001215 0.000002340 -0.000515249 2 6 0.000000242 0.000000237 -0.000153644 3 1 -0.000001634 -0.000032491 0.000004849 4 1 -0.000000093 0.000000027 -0.000000761 5 1 0.000001567 0.000032369 0.000004950 6 6 0.000873299 -0.000305690 0.000375300 7 1 0.000033756 0.000201635 -0.000352368 8 1 -0.000208181 -0.000036546 0.000159987 9 1 -0.000207065 -0.000129399 0.000140278 10 6 -0.000877971 0.000301586 0.000368382 11 1 0.000205178 0.000034191 0.000163520 12 1 -0.000024313 -0.000202260 -0.000353042 13 1 0.000203991 0.000133923 0.000139961 14 1 0.000000135 0.000000103 0.000025012 15 16 -0.000000261 0.000000074 -0.000007003 16 1 0.000000134 -0.000000098 -0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877971 RMS 0.000246525 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 18 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6526668487 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6415785510 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 -0.000013 Rot= 1.000000 0.000004 0.000034 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016604355 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68432976D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.73D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.62D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.89D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20070 -10.20061 -10.20056 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93967 Alpha occ. eigenvalues -- -0.72146 -0.72136 -0.71536 -0.60715 -0.48920 Alpha occ. eigenvalues -- -0.48373 -0.48348 -0.41745 -0.40995 -0.40922 Alpha occ. eigenvalues -- -0.38492 -0.37932 -0.37921 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05433 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08302 0.08847 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10614 0.10812 0.11462 0.12243 0.12463 Alpha virt. eigenvalues -- 0.13903 0.14109 0.16267 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17496 0.18314 0.19543 0.19616 0.19752 Alpha virt. eigenvalues -- 0.19827 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23230 0.24273 0.24860 0.25257 0.25610 Alpha virt. eigenvalues -- 0.26193 0.26525 0.26611 0.26631 0.27257 Alpha virt. eigenvalues -- 0.28086 0.28644 0.28723 0.28761 0.29515 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31212 0.32432 0.32919 Alpha virt. eigenvalues -- 0.33401 0.33626 0.34359 0.34397 0.35680 Alpha virt. eigenvalues -- 0.35799 0.36492 0.36866 0.37175 0.37340 Alpha virt. eigenvalues -- 0.38220 0.38889 0.38894 0.40233 0.41345 Alpha virt. eigenvalues -- 0.42184 0.42989 0.43033 0.44202 0.44654 Alpha virt. eigenvalues -- 0.44801 0.46073 0.46104 0.47096 0.47613 Alpha virt. eigenvalues -- 0.48050 0.48695 0.49198 0.49874 0.49901 Alpha virt. eigenvalues -- 0.50963 0.52642 0.53930 0.54638 0.55565 Alpha virt. eigenvalues -- 0.55782 0.56292 0.56870 0.57601 0.58191 Alpha virt. eigenvalues -- 0.59762 0.59861 0.60207 0.61201 0.63764 Alpha virt. eigenvalues -- 0.64420 0.64640 0.65121 0.67448 0.67575 Alpha virt. eigenvalues -- 0.67956 0.73409 0.73666 0.74548 0.75036 Alpha virt. eigenvalues -- 0.76833 0.78268 0.78685 0.79448 0.81233 Alpha virt. eigenvalues -- 0.81899 0.82920 0.83214 0.84267 0.87192 Alpha virt. eigenvalues -- 0.87707 0.88221 0.88339 0.88904 0.91486 Alpha virt. eigenvalues -- 0.92777 0.93332 0.93377 0.96487 0.97384 Alpha virt. eigenvalues -- 0.99218 0.99316 1.00748 1.01090 1.02728 Alpha virt. eigenvalues -- 1.03028 1.03983 1.04656 1.04830 1.05938 Alpha virt. eigenvalues -- 1.06618 1.08890 1.09457 1.09847 1.10502 Alpha virt. eigenvalues -- 1.11213 1.12302 1.12897 1.13016 1.14225 Alpha virt. eigenvalues -- 1.15963 1.16126 1.17707 1.18743 1.19122 Alpha virt. eigenvalues -- 1.21192 1.23615 1.23749 1.24720 1.24804 Alpha virt. eigenvalues -- 1.25457 1.26046 1.26631 1.29942 1.31674 Alpha virt. eigenvalues -- 1.32262 1.32277 1.32916 1.36155 1.37583 Alpha virt. eigenvalues -- 1.37912 1.38336 1.40562 1.42126 1.44177 Alpha virt. eigenvalues -- 1.44299 1.45690 1.45844 1.47257 1.47944 Alpha virt. eigenvalues -- 1.49404 1.49845 1.50244 1.56889 1.57532 Alpha virt. eigenvalues -- 1.58787 1.59963 1.60983 1.61367 1.65519 Alpha virt. eigenvalues -- 1.66237 1.67802 1.73398 1.75783 1.80064 Alpha virt. eigenvalues -- 1.80395 1.83663 1.84172 1.84494 1.88753 Alpha virt. eigenvalues -- 1.89348 1.89829 1.94996 1.98655 1.99051 Alpha virt. eigenvalues -- 2.00178 2.03430 2.04052 2.04283 2.05703 Alpha virt. eigenvalues -- 2.06757 2.07788 2.09475 2.09926 2.13871 Alpha virt. eigenvalues -- 2.14754 2.14980 2.16219 2.16579 2.17016 Alpha virt. eigenvalues -- 2.17848 2.20406 2.20825 2.22355 2.23580 Alpha virt. eigenvalues -- 2.24211 2.26029 2.26134 2.27479 2.29407 Alpha virt. eigenvalues -- 2.30032 2.31726 2.33494 2.34066 2.34454 Alpha virt. eigenvalues -- 2.37146 2.37918 2.38581 2.40560 2.42909 Alpha virt. eigenvalues -- 2.44029 2.47477 2.48431 2.51321 2.52815 Alpha virt. eigenvalues -- 2.52831 2.54404 2.54626 2.55219 2.56131 Alpha virt. eigenvalues -- 2.56753 2.57449 2.58675 2.60984 2.62242 Alpha virt. eigenvalues -- 2.66724 2.68348 2.68403 2.69337 2.70224 Alpha virt. eigenvalues -- 2.70560 2.71159 2.71288 2.73778 2.76917 Alpha virt. eigenvalues -- 2.77731 2.79548 2.81098 2.82286 2.83597 Alpha virt. eigenvalues -- 2.84478 2.87739 2.87787 2.87976 2.90064 Alpha virt. eigenvalues -- 2.90113 2.91937 2.92603 2.93076 2.94306 Alpha virt. eigenvalues -- 2.95724 2.96199 2.96564 2.99049 2.99441 Alpha virt. eigenvalues -- 3.01101 3.01563 3.02033 3.02799 3.04352 Alpha virt. eigenvalues -- 3.05440 3.06704 3.06951 3.07514 3.09832 Alpha virt. eigenvalues -- 3.12696 3.15594 3.16755 3.17831 3.18437 Alpha virt. eigenvalues -- 3.19492 3.20539 3.24688 3.25135 3.26732 Alpha virt. eigenvalues -- 3.27779 3.30965 3.31572 3.32628 3.33064 Alpha virt. eigenvalues -- 3.33170 3.35239 3.36235 3.38707 3.40097 Alpha virt. eigenvalues -- 3.40405 3.41795 3.44900 3.45161 3.46243 Alpha virt. eigenvalues -- 3.47154 3.49723 3.50216 3.55121 3.55153 Alpha virt. eigenvalues -- 3.55483 3.55689 3.58277 3.58984 3.62452 Alpha virt. eigenvalues -- 3.62714 3.66588 3.67316 3.67495 3.69627 Alpha virt. eigenvalues -- 3.74972 3.75167 3.76398 3.76803 3.81319 Alpha virt. eigenvalues -- 3.81731 3.82205 3.90695 3.90982 3.91059 Alpha virt. eigenvalues -- 3.95245 3.95847 3.96552 3.97036 3.98010 Alpha virt. eigenvalues -- 3.99902 4.01643 4.03040 4.03799 4.07604 Alpha virt. eigenvalues -- 4.09031 4.09052 4.14045 4.14169 4.21043 Alpha virt. eigenvalues -- 4.21403 4.24924 4.25788 4.29466 4.37167 Alpha virt. eigenvalues -- 4.42499 4.44125 4.48019 4.48651 4.53608 Alpha virt. eigenvalues -- 4.60468 4.81679 4.83099 4.90573 5.10892 Alpha virt. eigenvalues -- 5.11303 5.15634 5.18491 5.28530 5.28771 Alpha virt. eigenvalues -- 5.46233 5.46564 5.52454 5.52631 5.57482 Alpha virt. eigenvalues -- 5.58763 5.69119 5.69301 5.72531 5.73120 Alpha virt. eigenvalues -- 5.76931 5.77433 5.77867 5.77891 5.79577 Alpha virt. eigenvalues -- 5.81840 5.82349 5.83427 5.83597 5.84066 Alpha virt. eigenvalues -- 5.85788 5.87535 5.90521 5.90680 5.90864 Alpha virt. eigenvalues -- 5.92817 5.93028 5.93333 5.94365 5.95074 Alpha virt. eigenvalues -- 5.99705 5.99915 6.05272 6.05744 6.06066 Alpha virt. eigenvalues -- 6.06583 6.06668 6.13360 6.14357 6.17231 Alpha virt. eigenvalues -- 6.21287 6.23106 6.23646 6.23909 6.26405 Alpha virt. eigenvalues -- 6.27011 6.28010 6.30290 6.30619 6.32309 Alpha virt. eigenvalues -- 6.33584 6.35456 6.35633 6.36748 6.38197 Alpha virt. eigenvalues -- 6.38694 6.39204 6.43314 6.45972 6.46661 Alpha virt. eigenvalues -- 6.47602 6.47979 6.50208 6.51088 6.52327 Alpha virt. eigenvalues -- 6.55403 6.55853 6.59818 6.64599 6.65310 Alpha virt. eigenvalues -- 6.68593 6.68789 6.69605 6.70373 6.75031 Alpha virt. eigenvalues -- 6.75436 6.76647 6.80019 6.80523 6.82730 Alpha virt. eigenvalues -- 6.83093 6.85127 6.87528 6.88080 6.94226 Alpha virt. eigenvalues -- 6.99946 7.01216 7.01806 7.05742 7.06116 Alpha virt. eigenvalues -- 7.08617 7.16542 7.17500 7.22101 7.24504 Alpha virt. eigenvalues -- 7.25732 7.36559 7.37099 7.37390 7.38099 Alpha virt. eigenvalues -- 7.39769 7.40001 7.40462 7.42396 7.43557 Alpha virt. eigenvalues -- 7.43985 7.48312 7.48573 7.48656 7.49847 Alpha virt. eigenvalues -- 7.50089 7.50511 7.50556 7.57245 7.57375 Alpha virt. eigenvalues -- 7.63410 7.66402 7.66660 7.68745 7.72621 Alpha virt. eigenvalues -- 7.73423 7.73963 7.75610 7.78256 7.80056 Alpha virt. eigenvalues -- 7.80346 7.81578 7.82467 7.85005 7.86041 Alpha virt. eigenvalues -- 7.86172 7.95366 7.96357 7.97045 7.98712 Alpha virt. eigenvalues -- 7.98815 7.99439 8.02051 8.03409 8.04178 Alpha virt. eigenvalues -- 8.05419 8.05777 8.07840 8.09389 8.13439 Alpha virt. eigenvalues -- 8.13588 8.14226 8.14667 8.17044 8.18695 Alpha virt. eigenvalues -- 8.19293 8.19333 8.22259 8.22416 8.23651 Alpha virt. eigenvalues -- 8.23788 8.26926 8.33795 8.36417 8.36612 Alpha virt. eigenvalues -- 8.38936 8.39645 8.40312 8.41335 8.41827 Alpha virt. eigenvalues -- 8.44965 8.45752 8.48036 8.48404 8.49446 Alpha virt. eigenvalues -- 8.49653 8.51444 8.51806 8.52170 8.52802 Alpha virt. eigenvalues -- 8.54327 8.57984 8.58782 8.59034 8.60503 Alpha virt. eigenvalues -- 8.60662 8.63800 8.66959 8.67686 8.71050 Alpha virt. eigenvalues -- 8.73465 8.79465 8.85572 8.85841 8.87875 Alpha virt. eigenvalues -- 8.89585 8.89818 8.90652 8.91556 8.91857 Alpha virt. eigenvalues -- 8.93680 8.96745 8.98158 8.98396 9.00641 Alpha virt. eigenvalues -- 9.01903 9.03663 9.05572 9.06102 9.07401 Alpha virt. eigenvalues -- 9.08933 9.13335 9.13444 9.13768 9.16691 Alpha virt. eigenvalues -- 9.17086 9.23305 9.31577 9.42910 9.43583 Alpha virt. eigenvalues -- 9.48852 9.67727 9.72882 9.73487 9.77004 Alpha virt. eigenvalues -- 9.79355 9.79489 9.81267 9.83840 9.84662 Alpha virt. eigenvalues -- 9.85344 9.88380 9.88628 9.88734 9.90426 Alpha virt. eigenvalues -- 9.91131 9.93468 9.94829 9.95322 10.12117 Alpha virt. eigenvalues -- 10.12593 10.13094 10.22501 10.22608 10.25974 Alpha virt. eigenvalues -- 10.27755 10.28077 10.32764 10.40844 10.42971 Alpha virt. eigenvalues -- 10.44882 10.45996 10.58298 10.58691 10.62289 Alpha virt. eigenvalues -- 10.62453 10.68574 10.71198 10.78008 11.01353 Alpha virt. eigenvalues -- 11.35722 11.35931 12.09025 12.29640 12.33105 Alpha virt. eigenvalues -- 12.33846 12.35118 12.35561 12.44276 13.29092 Alpha virt. eigenvalues -- 13.36597 13.36879 24.76583 28.76146 29.05413 Alpha virt. eigenvalues -- 29.09800 29.09986 29.14187 29.18874 38.10146 Alpha virt. eigenvalues -- 84.18534 148.14878 148.15324 148.15662 197.46194 Alpha virt. eigenvalues -- 451.22641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929256 0.221933 -0.054510 -0.052065 -0.054042 0.238809 2 C 0.221933 4.663987 0.427988 0.434047 0.427799 -0.068930 3 H -0.054510 0.427988 0.636285 -0.022094 -0.012724 -0.003589 4 H -0.052065 0.434047 -0.022094 0.632875 -0.022076 0.003007 5 H -0.054042 0.427799 -0.012724 -0.022076 0.636334 -0.008448 6 C 0.238809 -0.068930 -0.003589 0.003007 -0.008448 4.636681 7 H -0.053643 0.003877 0.001053 0.006737 -0.000478 0.436373 8 H -0.051568 -0.005209 0.002951 0.001185 -0.000017 0.422423 9 H -0.055109 -0.009821 -0.000584 -0.000340 -0.000912 0.423170 10 C 0.235688 -0.069217 -0.008580 0.003050 -0.003869 -0.072657 11 H -0.052169 -0.005360 -0.000059 0.001131 0.002697 -0.008379 12 H -0.052781 0.003729 -0.000467 0.006707 0.001029 0.004107 13 H -0.056211 -0.010095 -0.000943 -0.000375 -0.000638 -0.004547 14 H 0.086210 -0.009805 0.003038 -0.002612 0.003097 -0.009018 15 S -0.050824 0.012163 0.001492 -0.000361 0.001497 0.003990 16 H 0.004382 -0.001070 0.000012 -0.000100 0.000012 0.000184 7 8 9 10 11 12 1 N -0.053643 -0.051568 -0.055109 0.235688 -0.052169 -0.052781 2 C 0.003877 -0.005209 -0.009821 -0.069217 -0.005360 0.003729 3 H 0.001053 0.002951 -0.000584 -0.008580 -0.000059 -0.000467 4 H 0.006737 0.001185 -0.000340 0.003050 0.001131 0.006707 5 H -0.000478 -0.000017 -0.000912 -0.003869 0.002697 0.001029 6 C 0.436373 0.422423 0.423170 -0.072657 -0.008379 0.004107 7 H 0.610615 -0.024055 -0.020920 0.004221 -0.000261 0.007901 8 H -0.024055 0.632571 -0.008691 -0.008235 -0.000927 -0.000226 9 H -0.020920 -0.008691 0.647402 -0.004686 -0.000026 0.001901 10 C 0.004221 -0.008235 -0.004686 4.638773 0.422100 0.437634 11 H -0.000261 -0.000927 -0.000026 0.422100 0.633545 -0.024155 12 H 0.007901 -0.000226 0.001901 0.437634 -0.024155 0.609403 13 H 0.001891 -0.000021 0.001353 0.423191 -0.007786 -0.021084 14 H -0.001635 0.002908 0.001284 -0.009280 0.002881 -0.001648 15 S -0.000138 0.001783 -0.000557 0.004088 0.001810 -0.000131 16 H 0.000069 0.000021 -0.000225 0.000176 0.000024 0.000068 13 14 15 16 1 N -0.056211 0.086210 -0.050824 0.004382 2 C -0.010095 -0.009805 0.012163 -0.001070 3 H -0.000943 0.003038 0.001492 0.000012 4 H -0.000375 -0.002612 -0.000361 -0.000100 5 H -0.000638 0.003097 0.001497 0.000012 6 C -0.004547 -0.009018 0.003990 0.000184 7 H 0.001891 -0.001635 -0.000138 0.000069 8 H -0.000021 0.002908 0.001783 0.000021 9 H 0.001353 0.001284 -0.000557 -0.000225 10 C 0.423191 -0.009280 0.004088 0.000176 11 H -0.007786 0.002881 0.001810 0.000024 12 H -0.021084 -0.001648 -0.000131 0.000068 13 H 0.648437 0.001190 -0.000538 -0.000226 14 H 0.001190 0.496175 0.294047 -0.003659 15 S -0.000538 0.294047 15.658407 0.343837 16 H -0.000226 -0.003659 0.343837 0.600181 Mulliken charges: 1 1 N -0.183357 2 C -0.016016 3 H 0.030731 4 H 0.011286 5 H 0.030740 6 C 0.006824 7 H 0.028393 8 H 0.035108 9 H 0.026760 10 C 0.007602 11 H 0.034936 12 H 0.028012 13 H 0.026403 14 H 0.146827 15 S -0.270563 16 H 0.056315 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183357 2 C 0.056740 6 C 0.097085 10 C 0.096954 15 S -0.067422 APT charges: 1 1 N -0.730211 2 C 0.320280 3 H -0.008930 4 H -0.080934 5 H -0.008926 6 C 0.325264 7 H -0.083710 8 H -0.007773 9 H -0.012946 10 C 0.325841 11 H -0.008038 12 H -0.083754 13 H -0.013251 14 H 0.361696 15 S -0.326764 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730211 2 C 0.221489 6 C 0.220835 10 C 0.220799 15 S 0.067087 Electronic spatial extent (au): = 929.4598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6735 Y= -0.8315 Z= 0.0034 Tot= 2.7999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8849 YY= -39.8777 ZZ= -43.0010 XY= -2.7120 XZ= 0.0020 YZ= -0.0044 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6304 YY= 3.3768 ZZ= 0.2536 XY= -2.7120 XZ= 0.0020 YZ= -0.0044 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1562 YYY= -1.7383 ZZZ= 0.0401 XYY= 1.6766 XXY= -8.2627 XXZ= -0.0394 XZZ= -6.1632 YZZ= 0.0039 YYZ= 0.0139 XYZ= -0.0050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8330 YYYY= -220.3640 ZZZZ= -219.9082 XXXY= -48.2670 XXXZ= 0.1014 YYYX= -27.0193 YYYZ= -0.0422 ZZZX= -0.0446 ZZZY= 0.0106 XXYY= -179.4375 XXZZ= -198.1622 YYZZ= -74.1355 XXYZ= 0.0482 YYXZ= -0.0146 ZZXY= -8.6320 N-N= 2.356415785510D+02 E-N=-1.825771024922D+03 KE= 5.723939257871D+02 Exact polarizability: 90.691 0.787 74.234 0.016 -0.002 75.397 Approx polarizability: 117.866 -0.312 106.405 0.030 -0.009 103.033 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001215 0.000002340 0.000515249 2 6 0.000000241 0.000000236 0.000153644 3 1 0.000001568 0.000032368 -0.000004950 4 1 -0.000000093 0.000000027 0.000000761 5 1 -0.000001634 -0.000032491 -0.000004849 6 6 -0.000877970 0.000301586 -0.000368382 7 1 -0.000024313 -0.000202260 0.000353042 8 1 0.000205178 0.000034191 -0.000163520 9 1 0.000203991 0.000133923 -0.000139961 10 6 0.000873300 -0.000305690 -0.000375301 11 1 -0.000208181 -0.000036546 -0.000159987 12 1 0.000033756 0.000201635 0.000352368 13 1 -0.000207065 -0.000129400 -0.000140278 14 1 0.000000135 0.000000103 -0.000025012 15 16 -0.000000261 0.000000074 0.000007003 16 1 0.000000134 -0.000000098 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877970 RMS 0.000246525 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 18 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6500245499 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6389350859 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.94D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000186 0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016602819 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68967393D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.97D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.00D+00 6.36D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.55D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.50D-04 4.59D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.39D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.63D-09 9.80D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.62D-12 3.41D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.92D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83012 -14.33173 -10.20056 -10.20055 -10.20054 Alpha occ. eigenvalues -- -7.91266 -5.87550 -5.87243 -5.86773 -0.93958 Alpha occ. eigenvalues -- -0.72139 -0.72130 -0.71535 -0.60713 -0.48918 Alpha occ. eigenvalues -- -0.48362 -0.48337 -0.41749 -0.41020 -0.40955 Alpha occ. eigenvalues -- -0.38463 -0.37888 -0.37878 -0.34591 -0.24270 Alpha occ. eigenvalues -- -0.23704 Alpha virt. eigenvalues -- -0.01286 0.01027 0.01501 0.01698 0.03139 Alpha virt. eigenvalues -- 0.04155 0.04406 0.04800 0.05433 0.05919 Alpha virt. eigenvalues -- 0.06220 0.08301 0.08842 0.08931 0.10098 Alpha virt. eigenvalues -- 0.10601 0.10810 0.11463 0.12250 0.12459 Alpha virt. eigenvalues -- 0.13908 0.14114 0.16268 0.16652 0.16943 Alpha virt. eigenvalues -- 0.17510 0.18316 0.19542 0.19605 0.19742 Alpha virt. eigenvalues -- 0.19819 0.20393 0.20975 0.21995 0.22763 Alpha virt. eigenvalues -- 0.23219 0.24269 0.24861 0.25266 0.25612 Alpha virt. eigenvalues -- 0.26196 0.26511 0.26598 0.26637 0.27256 Alpha virt. eigenvalues -- 0.28058 0.28653 0.28717 0.28771 0.29519 Alpha virt. eigenvalues -- 0.29697 0.30088 0.31209 0.32438 0.32904 Alpha virt. eigenvalues -- 0.33383 0.33626 0.34363 0.34418 0.35690 Alpha virt. eigenvalues -- 0.35796 0.36488 0.36863 0.37176 0.37332 Alpha virt. eigenvalues -- 0.38222 0.38875 0.38897 0.40196 0.41331 Alpha virt. eigenvalues -- 0.42202 0.42984 0.43064 0.44223 0.44650 Alpha virt. eigenvalues -- 0.44769 0.46059 0.46102 0.47031 0.47631 Alpha virt. eigenvalues -- 0.48077 0.48634 0.49215 0.49884 0.49905 Alpha virt. eigenvalues -- 0.50962 0.52640 0.53958 0.54665 0.55578 Alpha virt. eigenvalues -- 0.55795 0.56298 0.56867 0.57621 0.58207 Alpha virt. eigenvalues -- 0.59783 0.59871 0.60219 0.61200 0.63766 Alpha virt. eigenvalues -- 0.64449 0.64646 0.65075 0.67465 0.67552 Alpha virt. eigenvalues -- 0.67944 0.73411 0.73677 0.74598 0.75073 Alpha virt. eigenvalues -- 0.76830 0.78263 0.78709 0.79473 0.81236 Alpha virt. eigenvalues -- 0.81897 0.82930 0.83207 0.84281 0.87189 Alpha virt. eigenvalues -- 0.87696 0.88193 0.88325 0.88884 0.91472 Alpha virt. eigenvalues -- 0.92768 0.93370 0.93387 0.96512 0.97372 Alpha virt. eigenvalues -- 0.99205 0.99245 1.00718 1.01072 1.02743 Alpha virt. eigenvalues -- 1.03008 1.03947 1.04681 1.04842 1.05951 Alpha virt. eigenvalues -- 1.06619 1.08902 1.09465 1.09875 1.10554 Alpha virt. eigenvalues -- 1.11206 1.12321 1.12962 1.13013 1.14241 Alpha virt. eigenvalues -- 1.15966 1.16124 1.17700 1.18755 1.19124 Alpha virt. eigenvalues -- 1.21191 1.23617 1.23757 1.24749 1.24819 Alpha virt. eigenvalues -- 1.25518 1.25963 1.26653 1.29934 1.31661 Alpha virt. eigenvalues -- 1.32271 1.32274 1.32882 1.36180 1.37744 Alpha virt. eigenvalues -- 1.37886 1.38286 1.40547 1.42098 1.44223 Alpha virt. eigenvalues -- 1.44281 1.45640 1.45742 1.47339 1.47987 Alpha virt. eigenvalues -- 1.49406 1.49855 1.50319 1.57086 1.57509 Alpha virt. eigenvalues -- 1.58950 1.59967 1.60987 1.61372 1.65515 Alpha virt. eigenvalues -- 1.66243 1.67742 1.73474 1.75846 1.80031 Alpha virt. eigenvalues -- 1.80345 1.83554 1.84141 1.84448 1.88774 Alpha virt. eigenvalues -- 1.89315 1.89827 1.95033 1.98710 1.99101 Alpha virt. eigenvalues -- 2.00116 2.03380 2.03996 2.04252 2.05696 Alpha virt. eigenvalues -- 2.06804 2.07771 2.09383 2.09868 2.13897 Alpha virt. eigenvalues -- 2.14827 2.14969 2.16211 2.16535 2.17038 Alpha virt. eigenvalues -- 2.17967 2.20433 2.20866 2.22384 2.23595 Alpha virt. eigenvalues -- 2.24302 2.26055 2.26149 2.27516 2.29409 Alpha virt. eigenvalues -- 2.30026 2.31706 2.33354 2.34074 2.34452 Alpha virt. eigenvalues -- 2.37145 2.37917 2.38511 2.40591 2.42977 Alpha virt. eigenvalues -- 2.44064 2.47541 2.48486 2.51461 2.52942 Alpha virt. eigenvalues -- 2.53010 2.54489 2.54614 2.55216 2.56053 Alpha virt. eigenvalues -- 2.56751 2.57377 2.58662 2.60945 2.62205 Alpha virt. eigenvalues -- 2.66676 2.68423 2.68441 2.69248 2.70132 Alpha virt. eigenvalues -- 2.70567 2.71226 2.71307 2.73699 2.76850 Alpha virt. eigenvalues -- 2.77727 2.79595 2.81110 2.82276 2.83589 Alpha virt. eigenvalues -- 2.84476 2.87766 2.87773 2.87914 2.90082 Alpha virt. eigenvalues -- 2.90094 2.91933 2.92543 2.93043 2.94315 Alpha virt. eigenvalues -- 2.95792 2.96230 2.96682 2.98986 2.99491 Alpha virt. eigenvalues -- 3.01147 3.01589 3.01932 3.02724 3.04295 Alpha virt. eigenvalues -- 3.05482 3.06690 3.06973 3.07335 3.09915 Alpha virt. eigenvalues -- 3.12780 3.15648 3.16850 3.17846 3.18507 Alpha virt. eigenvalues -- 3.19534 3.20525 3.24758 3.25172 3.26744 Alpha virt. eigenvalues -- 3.27818 3.30979 3.31578 3.32582 3.33162 Alpha virt. eigenvalues -- 3.33176 3.35348 3.36190 3.38875 3.40171 Alpha virt. eigenvalues -- 3.40572 3.41842 3.44875 3.45193 3.46183 Alpha virt. eigenvalues -- 3.47082 3.49719 3.50162 3.55018 3.55079 Alpha virt. eigenvalues -- 3.55163 3.55659 3.58355 3.59019 3.62409 Alpha virt. eigenvalues -- 3.62843 3.66545 3.67345 3.67445 3.69510 Alpha virt. eigenvalues -- 3.74966 3.75151 3.76257 3.76784 3.81348 Alpha virt. eigenvalues -- 3.81826 3.82298 3.90792 3.90958 3.91008 Alpha virt. eigenvalues -- 3.95240 3.95860 3.96538 3.97022 3.98286 Alpha virt. eigenvalues -- 4.00001 4.01742 4.03025 4.03813 4.07607 Alpha virt. eigenvalues -- 4.09040 4.09074 4.14024 4.14107 4.21013 Alpha virt. eigenvalues -- 4.21562 4.25189 4.25804 4.29527 4.36990 Alpha virt. eigenvalues -- 4.42491 4.44018 4.48043 4.48654 4.53680 Alpha virt. eigenvalues -- 4.60490 4.81685 4.83069 4.90486 5.10743 Alpha virt. eigenvalues -- 5.11124 5.15689 5.18498 5.28628 5.28847 Alpha virt. eigenvalues -- 5.46153 5.46424 5.52554 5.52646 5.57384 Alpha virt. eigenvalues -- 5.58857 5.69096 5.69263 5.72464 5.73061 Alpha virt. eigenvalues -- 5.76887 5.77407 5.77949 5.77953 5.79668 Alpha virt. eigenvalues -- 5.81835 5.82385 5.83494 5.83651 5.84047 Alpha virt. eigenvalues -- 5.85765 5.87508 5.90536 5.90754 5.90872 Alpha virt. eigenvalues -- 5.92845 5.92850 5.93288 5.94379 5.94981 Alpha virt. eigenvalues -- 5.99918 6.00021 6.05284 6.05746 6.06022 Alpha virt. eigenvalues -- 6.06519 6.06620 6.13289 6.14293 6.17310 Alpha virt. eigenvalues -- 6.21339 6.23179 6.23745 6.23781 6.26204 Alpha virt. eigenvalues -- 6.26992 6.28000 6.30382 6.30708 6.32225 Alpha virt. eigenvalues -- 6.33472 6.35467 6.35630 6.36848 6.38103 Alpha virt. eigenvalues -- 6.38779 6.39066 6.43415 6.45984 6.46717 Alpha virt. eigenvalues -- 6.47646 6.48055 6.50214 6.50828 6.52309 Alpha virt. eigenvalues -- 6.55317 6.55953 6.59846 6.64642 6.65334 Alpha virt. eigenvalues -- 6.68547 6.68743 6.69577 6.70278 6.75054 Alpha virt. eigenvalues -- 6.75380 6.76634 6.79838 6.80343 6.82643 Alpha virt. eigenvalues -- 6.83017 6.85155 6.87516 6.88000 6.94257 Alpha virt. eigenvalues -- 7.00056 7.01284 7.01858 7.05808 7.05964 Alpha virt. eigenvalues -- 7.08643 7.16810 7.17518 7.22141 7.24383 Alpha virt. eigenvalues -- 7.25638 7.36498 7.36923 7.37340 7.37982 Alpha virt. eigenvalues -- 7.39732 7.40559 7.40593 7.42555 7.43504 Alpha virt. eigenvalues -- 7.43897 7.48459 7.48608 7.48787 7.49822 Alpha virt. eigenvalues -- 7.49983 7.50306 7.50734 7.57366 7.57452 Alpha virt. eigenvalues -- 7.63462 7.66407 7.66638 7.68819 7.72706 Alpha virt. eigenvalues -- 7.73346 7.73886 7.75504 7.78232 7.80127 Alpha virt. eigenvalues -- 7.80390 7.81560 7.82435 7.84977 7.85986 Alpha virt. eigenvalues -- 7.86269 7.95454 7.96419 7.97054 7.98676 Alpha virt. eigenvalues -- 7.98849 7.99421 8.02018 8.03200 8.04177 Alpha virt. eigenvalues -- 8.05382 8.05606 8.07893 8.09408 8.13400 Alpha virt. eigenvalues -- 8.13597 8.14184 8.14567 8.17019 8.18645 Alpha virt. eigenvalues -- 8.19284 8.19344 8.22395 8.22407 8.23684 Alpha virt. eigenvalues -- 8.23743 8.26938 8.33796 8.36389 8.36568 Alpha virt. eigenvalues -- 8.39000 8.39601 8.40329 8.41332 8.41818 Alpha virt. eigenvalues -- 8.44954 8.45705 8.48141 8.48419 8.49446 Alpha virt. eigenvalues -- 8.49605 8.51427 8.51789 8.52169 8.52721 Alpha virt. eigenvalues -- 8.54136 8.57926 8.59043 8.59087 8.60840 Alpha virt. eigenvalues -- 8.60855 8.63811 8.67003 8.67670 8.71046 Alpha virt. eigenvalues -- 8.73471 8.79396 8.85342 8.85853 8.87980 Alpha virt. eigenvalues -- 8.89646 8.89880 8.90689 8.91646 8.92127 Alpha virt. eigenvalues -- 8.93686 8.96739 8.98090 8.98413 9.00405 Alpha virt. eigenvalues -- 9.01727 9.03676 9.05559 9.06171 9.07337 Alpha virt. eigenvalues -- 9.08898 9.13284 9.13482 9.13539 9.16455 Alpha virt. eigenvalues -- 9.16942 9.23419 9.31061 9.42985 9.43581 Alpha virt. eigenvalues -- 9.49134 9.67692 9.72927 9.73585 9.77019 Alpha virt. eigenvalues -- 9.79393 9.79499 9.81442 9.83793 9.84547 Alpha virt. eigenvalues -- 9.85297 9.88299 9.88561 9.88612 9.90447 Alpha virt. eigenvalues -- 9.91154 9.93740 9.95068 9.95444 10.12131 Alpha virt. eigenvalues -- 10.12602 10.13105 10.22543 10.22573 10.25822 Alpha virt. eigenvalues -- 10.27897 10.27903 10.32818 10.40784 10.42835 Alpha virt. eigenvalues -- 10.44845 10.45925 10.58394 10.58809 10.62318 Alpha virt. eigenvalues -- 10.62468 10.68808 10.71209 10.77678 11.01049 Alpha virt. eigenvalues -- 11.35541 11.35613 12.09156 12.29670 12.33170 Alpha virt. eigenvalues -- 12.33773 12.35074 12.35503 12.43831 13.29211 Alpha virt. eigenvalues -- 13.36644 13.36923 24.76611 28.76151 29.05490 Alpha virt. eigenvalues -- 29.09755 29.09932 29.14195 29.18893 38.09978 Alpha virt. eigenvalues -- 84.18562 148.14950 148.15288 148.15625 197.46024 Alpha virt. eigenvalues -- 451.22688 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929911 0.221270 -0.054486 -0.051603 -0.054486 0.236549 2 C 0.221270 4.665012 0.427780 0.434416 0.427780 -0.069083 3 H -0.054486 0.427780 0.636494 -0.022127 -0.012357 -0.003749 4 H -0.051603 0.434416 -0.022127 0.632394 -0.022127 0.002979 5 H -0.054486 0.427780 -0.012357 -0.022127 0.636494 -0.008512 6 C 0.236549 -0.069083 -0.003749 0.002979 -0.008512 4.639016 7 H -0.052678 0.003768 0.001049 0.006645 -0.000475 0.437340 8 H -0.052121 -0.005305 0.002741 0.001165 -0.000039 0.422130 9 H -0.055895 -0.009954 -0.000616 -0.000359 -0.000933 0.423082 10 C 0.236549 -0.069083 -0.008512 0.002979 -0.003749 -0.072790 11 H -0.052121 -0.005305 -0.000039 0.001165 0.002741 -0.008321 12 H -0.052678 0.003768 -0.000475 0.006645 0.001049 0.004101 13 H -0.055895 -0.009954 -0.000933 -0.000359 -0.000616 -0.004648 14 H 0.086684 -0.010111 0.003055 -0.002593 0.003055 -0.009333 15 S -0.051019 0.012295 0.001509 -0.000354 0.001509 0.004181 16 H 0.004405 -0.001072 0.000014 -0.000099 0.000014 0.000173 7 8 9 10 11 12 1 N -0.052678 -0.052121 -0.055895 0.236549 -0.052121 -0.052678 2 C 0.003768 -0.005305 -0.009954 -0.069083 -0.005305 0.003768 3 H 0.001049 0.002741 -0.000616 -0.008512 -0.000039 -0.000475 4 H 0.006645 0.001165 -0.000359 0.002979 0.001165 0.006645 5 H -0.000475 -0.000039 -0.000933 -0.003749 0.002741 0.001049 6 C 0.437340 0.422130 0.423082 -0.072790 -0.008321 0.004101 7 H 0.609396 -0.024101 -0.021018 0.004101 -0.000248 0.007807 8 H -0.024101 0.633170 -0.007833 -0.008321 -0.000934 -0.000248 9 H -0.021018 -0.007833 0.648089 -0.004648 -0.000028 0.001899 10 C 0.004101 -0.008321 -0.004648 4.639016 0.422130 0.437340 11 H -0.000248 -0.000934 -0.000028 0.422130 0.633170 -0.024101 12 H 0.007807 -0.000248 0.001899 0.437340 -0.024101 0.609396 13 H 0.001899 -0.000028 0.001261 0.423082 -0.007833 -0.021018 14 H -0.001613 0.002893 0.001223 -0.009333 0.002893 -0.001613 15 S -0.000131 0.001791 -0.000558 0.004181 0.001791 -0.000131 16 H 0.000068 0.000022 -0.000230 0.000173 0.000022 0.000068 13 14 15 16 1 N -0.055895 0.086684 -0.051019 0.004405 2 C -0.009954 -0.010111 0.012295 -0.001072 3 H -0.000933 0.003055 0.001509 0.000014 4 H -0.000359 -0.002593 -0.000354 -0.000099 5 H -0.000616 0.003055 0.001509 0.000014 6 C -0.004648 -0.009333 0.004181 0.000173 7 H 0.001899 -0.001613 -0.000131 0.000068 8 H -0.000028 0.002893 0.001791 0.000022 9 H 0.001261 0.001223 -0.000558 -0.000230 10 C 0.423082 -0.009333 0.004181 0.000173 11 H -0.007833 0.002893 0.001791 0.000022 12 H -0.021018 -0.001613 -0.000131 0.000068 13 H 0.648089 0.001223 -0.000558 -0.000230 14 H 0.001223 0.496143 0.294005 -0.003694 15 S -0.000558 0.294005 15.658174 0.343875 16 H -0.000230 -0.003694 0.343875 0.600207 Mulliken charges: 1 1 N -0.182383 2 C -0.016219 3 H 0.030653 4 H 0.011233 5 H 0.030653 6 C 0.006884 7 H 0.028190 8 H 0.035020 9 H 0.026516 10 C 0.006884 11 H 0.035020 12 H 0.028190 13 H 0.026516 14 H 0.147117 15 S -0.270560 16 H 0.056285 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.182383 2 C 0.056320 6 C 0.096610 10 C 0.096610 15 S -0.067158 APT charges: 1 1 N -0.727637 2 C 0.319101 3 H -0.009084 4 H -0.080287 5 H -0.009084 6 C 0.324323 7 H -0.083079 8 H -0.008045 9 H -0.013257 10 C 0.324323 11 H -0.008045 12 H -0.083079 13 H -0.013257 14 H 0.361652 15 S -0.326678 16 H 0.032134 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.727637 2 C 0.220645 6 C 0.219941 10 C 0.219941 15 S 0.067109 Electronic spatial extent (au): = 929.4041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6808 Y= -0.8316 Z= 0.0000 Tot= 2.8068 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8446 YY= -39.8912 ZZ= -43.0142 XY= -2.7121 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5946 YY= 3.3587 ZZ= 0.2358 XY= -2.7121 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.3388 YYY= -1.7265 ZZZ= 0.0000 XYY= 1.6735 XXY= -8.2679 XXZ= 0.0000 XZZ= -6.1664 YZZ= -0.0043 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.2851 YYYY= -220.4664 ZZZZ= -220.0069 XXXY= -48.2616 XXXZ= 0.0000 YYYX= -27.0532 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.3574 XXZZ= -198.0798 YYZZ= -74.1672 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.5989 N-N= 2.356389350859D+02 E-N=-1.825767683210D+03 KE= 5.723942375112D+02 Exact polarizability: 90.621 0.785 74.229 0.000 0.000 75.393 Approx polarizability: 117.782 -0.316 106.406 0.000 0.000 103.036 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001774387 0.000005283 0.000000000 2 6 0.000949834 0.000231174 0.000000000 3 1 -0.000197745 0.000134727 0.000053662 4 1 0.000029371 -0.000322439 0.000000000 5 1 -0.000197745 0.000134727 -0.000053662 6 6 0.000952683 -0.000117965 0.000197950 7 1 0.000029798 0.000159494 -0.000277705 8 1 -0.000199002 -0.000019896 0.000145143 9 1 -0.000199876 -0.000113473 0.000090133 10 6 0.000952683 -0.000117965 -0.000197950 11 1 -0.000199002 -0.000019896 -0.000145143 12 1 0.000029798 0.000159494 0.000277705 13 1 -0.000199876 -0.000113473 -0.000090133 14 1 0.000001561 -0.000013371 0.000000000 15 16 0.000031021 0.000015447 0.000000000 16 1 -0.000009115 -0.000001868 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774387 RMS 0.000373692 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 19 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6553020953 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6442149314 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.42D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.87D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= -0.000186 -0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016602816 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68280377D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 7.00D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.41D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.63D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.52D-04 4.57D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.36D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.56D-09 9.69D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.63D-12 3.43D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.88D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83017 -14.33145 -10.20070 -10.20070 -10.20068 Alpha occ. eigenvalues -- -7.91270 -5.87555 -5.87247 -5.86777 -0.93977 Alpha occ. eigenvalues -- -0.72153 -0.72144 -0.71537 -0.60717 -0.48922 Alpha occ. eigenvalues -- -0.48384 -0.48358 -0.41741 -0.40960 -0.40900 Alpha occ. eigenvalues -- -0.38520 -0.37976 -0.37966 -0.34589 -0.24272 Alpha occ. eigenvalues -- -0.23611 Alpha virt. eigenvalues -- -0.01288 0.01025 0.01501 0.01698 0.03135 Alpha virt. eigenvalues -- 0.04158 0.04407 0.04801 0.05433 0.05914 Alpha virt. eigenvalues -- 0.06214 0.08302 0.08852 0.08929 0.10094 Alpha virt. eigenvalues -- 0.10628 0.10813 0.11461 0.12236 0.12468 Alpha virt. eigenvalues -- 0.13898 0.14104 0.16266 0.16626 0.16925 Alpha virt. eigenvalues -- 0.17482 0.18312 0.19544 0.19625 0.19762 Alpha virt. eigenvalues -- 0.19834 0.20383 0.20967 0.21985 0.22767 Alpha virt. eigenvalues -- 0.23242 0.24278 0.24860 0.25249 0.25609 Alpha virt. eigenvalues -- 0.26191 0.26538 0.26624 0.26624 0.27259 Alpha virt. eigenvalues -- 0.28113 0.28627 0.28744 0.28744 0.29512 Alpha virt. eigenvalues -- 0.29679 0.30070 0.31214 0.32427 0.32934 Alpha virt. eigenvalues -- 0.33418 0.33626 0.34355 0.34375 0.35670 Alpha virt. eigenvalues -- 0.35801 0.36495 0.36870 0.37172 0.37348 Alpha virt. eigenvalues -- 0.38218 0.38891 0.38902 0.40270 0.41357 Alpha virt. eigenvalues -- 0.42166 0.42990 0.43005 0.44184 0.44657 Alpha virt. eigenvalues -- 0.44832 0.46091 0.46102 0.47161 0.47601 Alpha virt. eigenvalues -- 0.48022 0.48753 0.49182 0.49868 0.49891 Alpha virt. eigenvalues -- 0.50966 0.52646 0.53903 0.54610 0.55554 Alpha virt. eigenvalues -- 0.55765 0.56286 0.56873 0.57582 0.58175 Alpha virt. eigenvalues -- 0.59754 0.59851 0.60184 0.61201 0.63761 Alpha virt. eigenvalues -- 0.64388 0.64637 0.65166 0.67432 0.67598 Alpha virt. eigenvalues -- 0.67966 0.73410 0.73649 0.74502 0.74999 Alpha virt. eigenvalues -- 0.76836 0.78273 0.78661 0.79420 0.81228 Alpha virt. eigenvalues -- 0.81902 0.82910 0.83220 0.84252 0.87194 Alpha virt. eigenvalues -- 0.87727 0.88245 0.88352 0.88921 0.91500 Alpha virt. eigenvalues -- 0.92787 0.93283 0.93380 0.96464 0.97397 Alpha virt. eigenvalues -- 0.99251 0.99366 1.00777 1.01110 1.02715 Alpha virt. eigenvalues -- 1.03043 1.04013 1.04644 1.04812 1.05924 Alpha virt. eigenvalues -- 1.06615 1.08877 1.09449 1.09820 1.10452 Alpha virt. eigenvalues -- 1.11217 1.12279 1.12879 1.12979 1.14210 Alpha virt. eigenvalues -- 1.15961 1.16125 1.17714 1.18734 1.19118 Alpha virt. eigenvalues -- 1.21194 1.23616 1.23741 1.24692 1.24789 Alpha virt. eigenvalues -- 1.25395 1.26129 1.26610 1.29948 1.31686 Alpha virt. eigenvalues -- 1.32257 1.32274 1.32948 1.36131 1.37424 Alpha virt. eigenvalues -- 1.37937 1.38386 1.40579 1.42149 1.44132 Alpha virt. eigenvalues -- 1.44319 1.45750 1.45938 1.47178 1.47900 Alpha virt. eigenvalues -- 1.49397 1.49822 1.50180 1.56717 1.57551 Alpha virt. eigenvalues -- 1.58600 1.59963 1.60977 1.61360 1.65531 Alpha virt. eigenvalues -- 1.66224 1.67860 1.73317 1.75725 1.80094 Alpha virt. eigenvalues -- 1.80445 1.83776 1.84220 1.84521 1.88731 Alpha virt. eigenvalues -- 1.89374 1.89839 1.94958 1.98602 1.98995 Alpha virt. eigenvalues -- 2.00246 2.03480 2.04127 2.04298 2.05711 Alpha virt. eigenvalues -- 2.06708 2.07805 2.09570 2.09987 2.13847 Alpha virt. eigenvalues -- 2.14713 2.14958 2.16228 2.16618 2.16997 Alpha virt. eigenvalues -- 2.17729 2.20380 2.20783 2.22326 2.23573 Alpha virt. eigenvalues -- 2.24112 2.25946 2.26174 2.27436 2.29420 Alpha virt. eigenvalues -- 2.30030 2.31745 2.33639 2.34066 2.34443 Alpha virt. eigenvalues -- 2.37179 2.37908 2.38633 2.40537 2.42840 Alpha virt. eigenvalues -- 2.43995 2.47418 2.48381 2.51172 2.52624 Alpha virt. eigenvalues -- 2.52717 2.54348 2.54607 2.55222 2.56207 Alpha virt. eigenvalues -- 2.56743 2.57524 2.58690 2.61026 2.62283 Alpha virt. eigenvalues -- 2.66776 2.68266 2.68377 2.69427 2.70319 Alpha virt. eigenvalues -- 2.70551 2.71110 2.71239 2.73856 2.76980 Alpha virt. eigenvalues -- 2.77731 2.79504 2.81084 2.82299 2.83601 Alpha virt. eigenvalues -- 2.84480 2.87718 2.87793 2.88032 2.90062 Alpha virt. eigenvalues -- 2.90120 2.91945 2.92672 2.93101 2.94297 Alpha virt. eigenvalues -- 2.95667 2.96159 2.96447 2.99117 2.99400 Alpha virt. eigenvalues -- 3.01059 3.01531 3.02127 3.02872 3.04405 Alpha virt. eigenvalues -- 3.05405 3.06717 3.06929 3.07685 3.09731 Alpha virt. eigenvalues -- 3.12624 3.15543 3.16664 3.17820 3.18358 Alpha virt. eigenvalues -- 3.19459 3.20550 3.24642 3.25080 3.26721 Alpha virt. eigenvalues -- 3.27744 3.30952 3.31576 3.32681 3.33036 Alpha virt. eigenvalues -- 3.33074 3.35134 3.36279 3.38526 3.40018 Alpha virt. eigenvalues -- 3.40250 3.41771 3.44957 3.45104 3.46319 Alpha virt. eigenvalues -- 3.47199 3.49731 3.50264 3.55222 3.55263 Alpha virt. eigenvalues -- 3.55714 3.55766 3.58202 3.58942 3.62397 Alpha virt. eigenvalues -- 3.62694 3.66651 3.67298 3.67518 3.69748 Alpha virt. eigenvalues -- 3.74994 3.75164 3.76601 3.76745 3.81287 Alpha virt. eigenvalues -- 3.81657 3.82100 3.90592 3.91019 3.91097 Alpha virt. eigenvalues -- 3.95250 3.95835 3.96584 3.97048 3.97742 Alpha virt. eigenvalues -- 3.99880 4.01471 4.03038 4.03779 4.07595 Alpha virt. eigenvalues -- 4.09016 4.09032 4.14077 4.14237 4.21105 Alpha virt. eigenvalues -- 4.21217 4.24663 4.25784 4.29403 4.37334 Alpha virt. eigenvalues -- 4.42506 4.44229 4.48044 4.48596 4.53534 Alpha virt. eigenvalues -- 4.60445 4.81682 4.83113 4.90663 5.11058 Alpha virt. eigenvalues -- 5.11463 5.15580 5.18479 5.28468 5.28665 Alpha virt. eigenvalues -- 5.46375 5.46641 5.52436 5.52535 5.57580 Alpha virt. eigenvalues -- 5.58657 5.69161 5.69318 5.72598 5.73172 Alpha virt. eigenvalues -- 5.76989 5.77443 5.77785 5.77845 5.79484 Alpha virt. eigenvalues -- 5.81846 5.82316 5.83365 5.83538 5.84085 Alpha virt. eigenvalues -- 5.85813 5.87564 5.90488 5.90720 5.90758 Alpha virt. eigenvalues -- 5.92884 5.93146 5.93358 5.94345 5.95179 Alpha virt. eigenvalues -- 5.99583 5.99707 6.05267 6.05746 6.06139 Alpha virt. eigenvalues -- 6.06604 6.06717 6.13430 6.14420 6.17153 Alpha virt. eigenvalues -- 6.21237 6.23043 6.23789 6.23829 6.26607 Alpha virt. eigenvalues -- 6.27018 6.28017 6.30212 6.30513 6.32390 Alpha virt. eigenvalues -- 6.33701 6.35486 6.35586 6.36646 6.38288 Alpha virt. eigenvalues -- 6.38618 6.39351 6.43212 6.45963 6.46606 Alpha virt. eigenvalues -- 6.47586 6.47877 6.50183 6.51359 6.52339 Alpha virt. eigenvalues -- 6.55483 6.55744 6.59785 6.64555 6.65287 Alpha virt. eigenvalues -- 6.68662 6.68806 6.69634 6.70474 6.75005 Alpha virt. eigenvalues -- 6.75500 6.76654 6.80198 6.80713 6.82824 Alpha virt. eigenvalues -- 6.83170 6.85098 6.87538 6.88173 6.94195 Alpha virt. eigenvalues -- 6.99838 7.01160 7.01742 7.05686 7.06254 Alpha virt. eigenvalues -- 7.08599 7.16264 7.17480 7.22062 7.24628 Alpha virt. eigenvalues -- 7.25826 7.36635 7.37266 7.37465 7.38194 Alpha virt. eigenvalues -- 7.39694 7.39768 7.40104 7.42228 7.43647 Alpha virt. eigenvalues -- 7.44032 7.48262 7.48498 7.48511 7.49919 Alpha virt. eigenvalues -- 7.50250 7.50298 7.50676 7.57166 7.57252 Alpha virt. eigenvalues -- 7.63359 7.66429 7.66655 7.68673 7.72541 Alpha virt. eigenvalues -- 7.73519 7.74022 7.75716 7.78278 7.79997 Alpha virt. eigenvalues -- 7.80281 7.81614 7.82492 7.85030 7.86074 Alpha virt. eigenvalues -- 7.86104 7.95270 7.96280 7.97032 7.98745 Alpha virt. eigenvalues -- 7.98774 7.99449 8.02080 8.03618 8.04197 Alpha virt. eigenvalues -- 8.05461 8.05958 8.07758 8.09361 8.13498 Alpha virt. eigenvalues -- 8.13569 8.14295 8.14752 8.17075 8.18737 Alpha virt. eigenvalues -- 8.19269 8.19375 8.22130 8.22422 8.23636 Alpha virt. eigenvalues -- 8.23827 8.26910 8.33800 8.36448 8.36630 Alpha virt. eigenvalues -- 8.38881 8.39673 8.40291 8.41342 8.41832 Alpha virt. eigenvalues -- 8.44992 8.45804 8.47920 8.48402 8.49448 Alpha virt. eigenvalues -- 8.49699 8.51469 8.51833 8.52170 8.52882 Alpha virt. eigenvalues -- 8.54511 8.58047 8.58720 8.58786 8.60260 Alpha virt. eigenvalues -- 8.60368 8.63783 8.66960 8.67659 8.71039 Alpha virt. eigenvalues -- 8.73453 8.79533 8.85821 8.85829 8.87765 Alpha virt. eigenvalues -- 8.89502 8.89738 8.90606 8.91482 8.91585 Alpha virt. eigenvalues -- 8.93676 8.96768 8.98249 8.98373 9.00892 Alpha virt. eigenvalues -- 9.02127 9.03620 9.05554 9.06005 9.07466 Alpha virt. eigenvalues -- 9.08967 9.13395 9.13582 9.13732 9.16990 Alpha virt. eigenvalues -- 9.17260 9.23192 9.32111 9.42906 9.43507 Alpha virt. eigenvalues -- 9.48586 9.67759 9.72861 9.73350 9.76949 Alpha virt. eigenvalues -- 9.79346 9.79469 9.81088 9.83888 9.84796 Alpha virt. eigenvalues -- 9.85405 9.88463 9.88742 9.88790 9.90396 Alpha virt. eigenvalues -- 9.91095 9.93254 9.94655 9.95116 10.12115 Alpha virt. eigenvalues -- 10.12577 10.13084 10.22527 10.22584 10.26123 Alpha virt. eigenvalues -- 10.27881 10.27946 10.32709 10.40893 10.43122 Alpha virt. eigenvalues -- 10.44936 10.46081 10.58209 10.58535 10.62347 Alpha virt. eigenvalues -- 10.62404 10.68316 10.71187 10.78345 11.01655 Alpha virt. eigenvalues -- 11.36049 11.36098 12.08892 12.29627 12.33065 Alpha virt. eigenvalues -- 12.33892 12.35148 12.35604 12.44726 13.28976 Alpha virt. eigenvalues -- 13.36559 13.36828 24.76555 28.76141 29.05336 Alpha virt. eigenvalues -- 29.09848 29.10035 29.14179 29.18855 38.10314 Alpha virt. eigenvalues -- 84.18505 148.14813 148.15351 148.15699 197.46365 Alpha virt. eigenvalues -- 451.22595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.928626 0.222590 -0.054073 -0.052537 -0.054073 0.237946 2 C 0.222590 4.662986 0.428002 0.433675 0.428002 -0.069057 3 H -0.054073 0.428002 0.636122 -0.022043 -0.013086 -0.003704 4 H -0.052537 0.433675 -0.022043 0.633356 -0.022043 0.003080 5 H -0.054073 0.428002 -0.013086 -0.022043 0.636122 -0.008517 6 C 0.237946 -0.069057 -0.003704 0.003080 -0.008517 4.636416 7 H -0.053740 0.003839 0.001033 0.006800 -0.000471 0.436663 8 H -0.051616 -0.005258 0.002910 0.001153 -0.000036 0.422392 9 H -0.055421 -0.009960 -0.000606 -0.000357 -0.000922 0.423275 10 C 0.237946 -0.069057 -0.008517 0.003080 -0.003704 -0.072516 11 H -0.051616 -0.005258 -0.000036 0.001153 0.002910 -0.008298 12 H -0.053740 0.003839 -0.000471 0.006800 0.001033 0.004233 13 H -0.055421 -0.009960 -0.000922 -0.000357 -0.000606 -0.004587 14 H 0.085741 -0.009498 0.003080 -0.002631 0.003080 -0.008966 15 S -0.050629 0.012029 0.001480 -0.000369 0.001480 0.003896 16 H 0.004359 -0.001067 0.000010 -0.000102 0.000010 0.000187 7 8 9 10 11 12 1 N -0.053740 -0.051616 -0.055421 0.237946 -0.051616 -0.053740 2 C 0.003839 -0.005258 -0.009960 -0.069057 -0.005258 0.003839 3 H 0.001033 0.002910 -0.000606 -0.008517 -0.000036 -0.000471 4 H 0.006800 0.001153 -0.000357 0.003080 0.001153 0.006800 5 H -0.000471 -0.000036 -0.000922 -0.003704 0.002910 0.001033 6 C 0.436663 0.422392 0.423275 -0.072516 -0.008298 0.004233 7 H 0.610609 -0.024111 -0.020988 0.004233 -0.000238 0.007997 8 H -0.024111 0.632939 -0.008643 -0.008298 -0.000921 -0.000238 9 H -0.020988 -0.008643 0.647749 -0.004587 -0.000020 0.001894 10 C 0.004233 -0.008298 -0.004587 4.636416 0.422392 0.436663 11 H -0.000238 -0.000921 -0.000020 0.422392 0.632939 -0.024111 12 H 0.007997 -0.000238 0.001894 0.436663 -0.024111 0.610609 13 H 0.001894 -0.000020 0.001447 0.423275 -0.008643 -0.020988 14 H -0.001671 0.002897 0.001251 -0.008966 0.002897 -0.001671 15 S -0.000138 0.001801 -0.000538 0.003896 0.001801 -0.000138 16 H 0.000069 0.000023 -0.000222 0.000187 0.000023 0.000069 13 14 15 16 1 N -0.055421 0.085741 -0.050629 0.004359 2 C -0.009960 -0.009498 0.012029 -0.001067 3 H -0.000922 0.003080 0.001480 0.000010 4 H -0.000357 -0.002631 -0.000369 -0.000102 5 H -0.000606 0.003080 0.001480 0.000010 6 C -0.004587 -0.008966 0.003896 0.000187 7 H 0.001894 -0.001671 -0.000138 0.000069 8 H -0.000020 0.002897 0.001801 0.000023 9 H 0.001447 0.001251 -0.000538 -0.000222 10 C 0.423275 -0.008966 0.003896 0.000187 11 H -0.008643 0.002897 0.001801 0.000023 12 H -0.020988 -0.001671 -0.000138 0.000069 13 H 0.647749 0.001251 -0.000538 -0.000222 14 H 0.001251 0.496207 0.294089 -0.003623 15 S -0.000538 0.294089 15.658641 0.343800 16 H -0.000222 -0.003623 0.343800 0.600153 Mulliken charges: 1 1 N -0.184342 2 C -0.015850 3 H 0.030821 4 H 0.011340 5 H 0.030821 6 C 0.007556 7 H 0.028220 8 H 0.035026 9 H 0.026647 10 C 0.007556 11 H 0.035026 12 H 0.028220 13 H 0.026647 14 H 0.146533 15 S -0.270566 16 H 0.056345 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.184342 2 C 0.057131 6 C 0.097450 10 C 0.097450 15 S -0.067689 APT charges: 1 1 N -0.732786 2 C 0.321455 3 H -0.008772 4 H -0.081582 5 H -0.008772 6 C 0.326788 7 H -0.084387 8 H -0.007765 9 H -0.012941 10 C 0.326788 11 H -0.007765 12 H -0.084387 13 H -0.012941 14 H 0.361743 15 S -0.326851 16 H 0.032175 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.732786 2 C 0.222329 6 C 0.221695 10 C 0.221695 15 S 0.067067 Electronic spatial extent (au): = 929.5155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6662 Y= -0.8315 Z= 0.0000 Tot= 2.7929 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9254 YY= -39.8643 ZZ= -42.9878 XY= -2.7118 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6662 YY= 3.3949 ZZ= 0.2714 XY= -2.7118 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.9734 YYY= -1.7504 ZZZ= 0.0000 XYY= 1.6797 XXY= -8.2577 XXZ= 0.0000 XZZ= -6.1599 YZZ= 0.0121 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -883.3821 YYYY= -220.2617 ZZZZ= -219.8093 XXXY= -48.2716 XXXZ= 0.0000 YYYX= -26.9854 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.5173 XXZZ= -198.2446 YYZZ= -74.1040 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6652 N-N= 2.356442149314D+02 E-N=-1.825774328632D+03 KE= 5.723936207138D+02 Exact polarizability: 90.762 0.788 74.239 0.000 0.000 75.402 Approx polarizability: 117.951 -0.309 106.404 0.000 0.000 103.030 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001775108 -0.000005665 0.000000000 2 6 -0.000948894 -0.000227024 0.000000000 3 1 0.000195693 -0.000135990 -0.000056232 4 1 -0.000026899 0.000324001 0.000000000 5 1 0.000195693 -0.000135990 0.000056232 6 6 -0.000951348 0.000115899 -0.000194294 7 1 -0.000027170 -0.000160306 0.000279019 8 1 0.000196893 0.000018218 -0.000147603 9 1 0.000197810 0.000116548 -0.000089927 10 6 -0.000951348 0.000115899 0.000194294 11 1 0.000196893 0.000018218 0.000147603 12 1 -0.000027170 -0.000160306 -0.000279019 13 1 0.000197810 0.000116548 0.000089927 14 1 -0.000000944 0.000013538 0.000000000 15 16 -0.000031483 -0.000015254 0.000000000 16 1 0.000009358 0.000001666 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775108 RMS 0.000373456 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 19 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6532069177 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6421179898 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.91D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000084 0.000169 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016602357 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.69849145D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 5.98D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.75D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.39D-04 4.61D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.46D-06 2.33D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.39D-09 9.49D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.52D-12 3.39D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.68D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83008 -14.33163 -10.20066 -10.20064 -10.20064 Alpha occ. eigenvalues -- -7.91263 -5.87548 -5.87237 -5.86770 -0.93972 Alpha occ. eigenvalues -- -0.72151 -0.72138 -0.71527 -0.60718 -0.48930 Alpha occ. eigenvalues -- -0.48378 -0.48350 -0.41834 -0.40995 -0.40932 Alpha occ. eigenvalues -- -0.38495 -0.37941 -0.37919 -0.34505 -0.24269 Alpha occ. eigenvalues -- -0.23660 Alpha virt. eigenvalues -- -0.01286 0.01022 0.01500 0.01697 0.03173 Alpha virt. eigenvalues -- 0.04156 0.04406 0.04809 0.05433 0.05922 Alpha virt. eigenvalues -- 0.06213 0.08282 0.08842 0.08937 0.10081 Alpha virt. eigenvalues -- 0.10615 0.10790 0.11466 0.12243 0.12471 Alpha virt. eigenvalues -- 0.13902 0.14105 0.16265 0.16637 0.16924 Alpha virt. eigenvalues -- 0.17500 0.18311 0.19548 0.19613 0.19755 Alpha virt. eigenvalues -- 0.19830 0.20395 0.20972 0.21981 0.22761 Alpha virt. eigenvalues -- 0.23240 0.24272 0.24855 0.25253 0.25581 Alpha virt. eigenvalues -- 0.26190 0.26518 0.26624 0.26634 0.27246 Alpha virt. eigenvalues -- 0.28085 0.28654 0.28728 0.28765 0.29512 Alpha virt. eigenvalues -- 0.29688 0.30083 0.31209 0.32431 0.32923 Alpha virt. eigenvalues -- 0.33401 0.33625 0.34357 0.34400 0.35677 Alpha virt. eigenvalues -- 0.35796 0.36483 0.36859 0.37176 0.37332 Alpha virt. eigenvalues -- 0.38218 0.38888 0.38898 0.40190 0.41345 Alpha virt. eigenvalues -- 0.42183 0.42988 0.43026 0.44192 0.44677 Alpha virt. eigenvalues -- 0.44804 0.46061 0.46091 0.47096 0.47628 Alpha virt. eigenvalues -- 0.48049 0.48689 0.49211 0.49881 0.49888 Alpha virt. eigenvalues -- 0.50986 0.52641 0.53926 0.54645 0.55570 Alpha virt. eigenvalues -- 0.55774 0.56300 0.56862 0.57597 0.58172 Alpha virt. eigenvalues -- 0.59786 0.59855 0.60201 0.61222 0.63807 Alpha virt. eigenvalues -- 0.64388 0.64579 0.65128 0.67437 0.67622 Alpha virt. eigenvalues -- 0.67890 0.73411 0.73656 0.74520 0.75081 Alpha virt. eigenvalues -- 0.76879 0.78283 0.78682 0.79455 0.81312 Alpha virt. eigenvalues -- 0.81899 0.82904 0.83128 0.84272 0.87126 Alpha virt. eigenvalues -- 0.87715 0.88212 0.88348 0.88899 0.91636 Alpha virt. eigenvalues -- 0.92787 0.93332 0.93344 0.96468 0.97441 Alpha virt. eigenvalues -- 0.99222 0.99355 1.00712 1.01091 1.02695 Alpha virt. eigenvalues -- 1.02990 1.03997 1.04635 1.04814 1.05940 Alpha virt. eigenvalues -- 1.06619 1.08891 1.09472 1.09856 1.10506 Alpha virt. eigenvalues -- 1.11185 1.12271 1.12929 1.13017 1.14229 Alpha virt. eigenvalues -- 1.15943 1.16115 1.17719 1.18781 1.19146 Alpha virt. eigenvalues -- 1.21201 1.23642 1.23760 1.24709 1.24780 Alpha virt. eigenvalues -- 1.25420 1.26025 1.26647 1.29948 1.31670 Alpha virt. eigenvalues -- 1.32268 1.32285 1.32892 1.36162 1.37580 Alpha virt. eigenvalues -- 1.37916 1.38327 1.40585 1.42151 1.44151 Alpha virt. eigenvalues -- 1.44291 1.45741 1.45840 1.47284 1.47914 Alpha virt. eigenvalues -- 1.49424 1.49878 1.50214 1.56971 1.57513 Alpha virt. eigenvalues -- 1.58735 1.59949 1.61038 1.61369 1.65574 Alpha virt. eigenvalues -- 1.66042 1.67829 1.73536 1.75851 1.80067 Alpha virt. eigenvalues -- 1.80402 1.83655 1.84171 1.84485 1.88733 Alpha virt. eigenvalues -- 1.89436 1.89744 1.94976 1.98662 1.99016 Alpha virt. eigenvalues -- 2.00202 2.03417 2.04034 2.04264 2.05602 Alpha virt. eigenvalues -- 2.06774 2.07774 2.09370 2.09999 2.13862 Alpha virt. eigenvalues -- 2.14768 2.14947 2.16232 2.16615 2.17019 Alpha virt. eigenvalues -- 2.17825 2.20451 2.20828 2.22422 2.23592 Alpha virt. eigenvalues -- 2.24187 2.26076 2.26100 2.27504 2.29471 Alpha virt. eigenvalues -- 2.29994 2.31747 2.33506 2.34123 2.34440 Alpha virt. eigenvalues -- 2.37100 2.37836 2.38542 2.40624 2.42942 Alpha virt. eigenvalues -- 2.44021 2.47506 2.48378 2.51253 2.52816 Alpha virt. eigenvalues -- 2.52925 2.54408 2.54602 2.55202 2.56131 Alpha virt. eigenvalues -- 2.56813 2.57408 2.58845 2.60918 2.62182 Alpha virt. eigenvalues -- 2.66754 2.68216 2.68360 2.69369 2.70320 Alpha virt. eigenvalues -- 2.70580 2.71240 2.71327 2.73672 2.76912 Alpha virt. eigenvalues -- 2.77648 2.79562 2.81147 2.82309 2.83519 Alpha virt. eigenvalues -- 2.84477 2.87771 2.87806 2.88023 2.90029 Alpha virt. eigenvalues -- 2.90157 2.91857 2.92624 2.93075 2.94281 Alpha virt. eigenvalues -- 2.95711 2.96195 2.96530 2.99038 2.99385 Alpha virt. eigenvalues -- 3.01107 3.01563 3.02079 3.02773 3.04344 Alpha virt. eigenvalues -- 3.05585 3.06642 3.06890 3.07504 3.09817 Alpha virt. eigenvalues -- 3.12770 3.15493 3.16786 3.17651 3.18399 Alpha virt. eigenvalues -- 3.19582 3.20925 3.24603 3.25106 3.26648 Alpha virt. eigenvalues -- 3.27759 3.31010 3.31612 3.32626 3.33111 Alpha virt. eigenvalues -- 3.33223 3.35237 3.36299 3.38513 3.40142 Alpha virt. eigenvalues -- 3.40353 3.41855 3.44898 3.45121 3.46213 Alpha virt. eigenvalues -- 3.47175 3.49792 3.50241 3.55118 3.55153 Alpha virt. eigenvalues -- 3.55456 3.55694 3.58310 3.58967 3.62525 Alpha virt. eigenvalues -- 3.62726 3.66620 3.67239 3.67458 3.69625 Alpha virt. eigenvalues -- 3.74974 3.75067 3.76427 3.76819 3.81241 Alpha virt. eigenvalues -- 3.81735 3.82225 3.90699 3.90969 3.91064 Alpha virt. eigenvalues -- 3.95193 3.95851 3.96559 3.97026 3.97977 Alpha virt. eigenvalues -- 3.99980 4.01630 4.03002 4.03788 4.07304 Alpha virt. eigenvalues -- 4.08993 4.09048 4.14047 4.14186 4.21267 Alpha virt. eigenvalues -- 4.21546 4.24920 4.25794 4.29453 4.37125 Alpha virt. eigenvalues -- 4.42167 4.44474 4.47990 4.48722 4.53611 Alpha virt. eigenvalues -- 4.60404 4.81747 4.83160 4.90601 5.10895 Alpha virt. eigenvalues -- 5.11321 5.15632 5.18487 5.28576 5.28731 Alpha virt. eigenvalues -- 5.46280 5.46528 5.52487 5.52588 5.57481 Alpha virt. eigenvalues -- 5.58736 5.69100 5.69308 5.72527 5.73111 Alpha virt. eigenvalues -- 5.76931 5.77377 5.77866 5.77897 5.79540 Alpha virt. eigenvalues -- 5.81758 5.82338 5.83438 5.83609 5.83922 Alpha virt. eigenvalues -- 5.85662 5.87571 5.90538 5.90753 5.90754 Alpha virt. eigenvalues -- 5.92840 5.93006 5.93356 5.94357 5.95078 Alpha virt. eigenvalues -- 5.99717 5.99910 6.05311 6.05738 6.06043 Alpha virt. eigenvalues -- 6.06586 6.06655 6.13175 6.14388 6.17037 Alpha virt. eigenvalues -- 6.21681 6.23111 6.23746 6.23836 6.26410 Alpha virt. eigenvalues -- 6.27031 6.28219 6.30345 6.30523 6.32304 Alpha virt. eigenvalues -- 6.33584 6.35461 6.35622 6.36736 6.38222 Alpha virt. eigenvalues -- 6.38699 6.39059 6.43310 6.45953 6.46653 Alpha virt. eigenvalues -- 6.47748 6.47758 6.50217 6.51108 6.51973 Alpha virt. eigenvalues -- 6.55408 6.55933 6.60417 6.64588 6.65454 Alpha virt. eigenvalues -- 6.68652 6.68734 6.69612 6.70316 6.75024 Alpha virt. eigenvalues -- 6.75453 6.76548 6.80017 6.80527 6.82736 Alpha virt. eigenvalues -- 6.83083 6.85158 6.87561 6.88092 6.93624 Alpha virt. eigenvalues -- 6.99918 7.01222 7.01725 7.05744 7.06097 Alpha virt. eigenvalues -- 7.08707 7.16533 7.17431 7.22389 7.24509 Alpha virt. eigenvalues -- 7.26174 7.36568 7.37098 7.37372 7.38191 Alpha virt. eigenvalues -- 7.39796 7.40132 7.40275 7.42383 7.43548 Alpha virt. eigenvalues -- 7.43969 7.48335 7.48532 7.48635 7.49864 Alpha virt. eigenvalues -- 7.50147 7.50411 7.50570 7.57245 7.57361 Alpha virt. eigenvalues -- 7.63600 7.66429 7.66637 7.68740 7.72648 Alpha virt. eigenvalues -- 7.73419 7.73952 7.75685 7.78252 7.80070 Alpha virt. eigenvalues -- 7.80314 7.81578 7.82461 7.85185 7.85937 Alpha virt. eigenvalues -- 7.86170 7.95344 7.96383 7.96946 7.98698 Alpha virt. eigenvalues -- 7.98806 7.99466 8.02069 8.03375 8.04163 Alpha virt. eigenvalues -- 8.05435 8.05859 8.07932 8.09294 8.13474 Alpha virt. eigenvalues -- 8.13519 8.13887 8.14676 8.17019 8.18594 Alpha virt. eigenvalues -- 8.19329 8.19351 8.21889 8.22289 8.23702 Alpha virt. eigenvalues -- 8.23811 8.27142 8.33791 8.36415 8.36626 Alpha virt. eigenvalues -- 8.38909 8.39620 8.40343 8.41399 8.41770 Alpha virt. eigenvalues -- 8.44930 8.45761 8.48040 8.48428 8.49429 Alpha virt. eigenvalues -- 8.49650 8.51442 8.51797 8.52184 8.52803 Alpha virt. eigenvalues -- 8.54327 8.57986 8.58745 8.58970 8.60545 Alpha virt. eigenvalues -- 8.60573 8.63609 8.66978 8.67841 8.70989 Alpha virt. eigenvalues -- 8.73564 8.79476 8.85594 8.85881 8.87843 Alpha virt. eigenvalues -- 8.89584 8.89815 8.90675 8.91699 8.91858 Alpha virt. eigenvalues -- 8.93578 8.96807 8.98168 8.98310 9.00623 Alpha virt. eigenvalues -- 9.01895 9.03805 9.05512 9.06113 9.07415 Alpha virt. eigenvalues -- 9.08852 9.13353 9.13571 9.13646 9.16647 Alpha virt. eigenvalues -- 9.17115 9.23409 9.31599 9.42914 9.43581 Alpha virt. eigenvalues -- 9.48870 9.67625 9.72838 9.73476 9.77058 Alpha virt. eigenvalues -- 9.79365 9.79495 9.81269 9.83810 9.84675 Alpha virt. eigenvalues -- 9.85372 9.88385 9.88673 9.88685 9.90403 Alpha virt. eigenvalues -- 9.91140 9.93485 9.94868 9.95280 10.12089 Alpha virt. eigenvalues -- 10.12605 10.13121 10.22525 10.22613 10.25991 Alpha virt. eigenvalues -- 10.27905 10.27910 10.32766 10.41126 10.42918 Alpha virt. eigenvalues -- 10.44852 10.46048 10.58314 10.58704 10.62329 Alpha virt. eigenvalues -- 10.62403 10.68563 10.71180 10.78021 11.01334 Alpha virt. eigenvalues -- 11.35822 11.35856 12.09015 12.29558 12.33175 Alpha virt. eigenvalues -- 12.33831 12.35158 12.35500 12.44353 13.29111 Alpha virt. eigenvalues -- 13.36610 13.36885 24.76677 28.76146 29.05405 Alpha virt. eigenvalues -- 29.09776 29.10007 29.13979 29.19221 38.10155 Alpha virt. eigenvalues -- 84.18614 148.14885 148.15294 148.15691 197.46205 Alpha virt. eigenvalues -- 451.22771 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929448 0.221375 -0.054242 -0.051884 -0.054242 0.237430 2 C 0.221375 4.664579 0.428061 0.434041 0.428061 -0.068955 3 H -0.054242 0.428061 0.636345 -0.022170 -0.012744 -0.003719 4 H -0.051884 0.434041 -0.022170 0.633009 -0.022170 0.003137 5 H -0.054242 0.428061 -0.012744 -0.022170 0.636345 -0.008511 6 C 0.237430 -0.068955 -0.003719 0.003137 -0.008511 4.637486 7 H -0.053333 0.003632 0.001027 0.006713 -0.000478 0.437006 8 H -0.051906 -0.005257 0.002843 0.001174 -0.000029 0.421932 9 H -0.055635 -0.009936 -0.000608 -0.000358 -0.000925 0.423310 10 C 0.237430 -0.068955 -0.008511 0.003137 -0.003719 -0.072727 11 H -0.051906 -0.005257 -0.000029 0.001174 0.002843 -0.008322 12 H -0.053333 0.003632 -0.000478 0.006713 0.001027 0.004228 13 H -0.055635 -0.009936 -0.000925 -0.000358 -0.000608 -0.004613 14 H 0.086470 -0.010243 0.003049 -0.002705 0.003049 -0.009024 15 S -0.051082 0.012295 0.001486 -0.000357 0.001486 0.004095 16 H 0.004275 -0.001034 0.000013 -0.000099 0.000013 0.000167 7 8 9 10 11 12 1 N -0.053333 -0.051906 -0.055635 0.237430 -0.051906 -0.053333 2 C 0.003632 -0.005257 -0.009936 -0.068955 -0.005257 0.003632 3 H 0.001027 0.002843 -0.000608 -0.008511 -0.000029 -0.000478 4 H 0.006713 0.001174 -0.000358 0.003137 0.001174 0.006713 5 H -0.000478 -0.000029 -0.000925 -0.003719 0.002843 0.001027 6 C 0.437006 0.421932 0.423310 -0.072727 -0.008322 0.004228 7 H 0.610079 -0.024014 -0.021037 0.004228 -0.000236 0.007937 8 H -0.024014 0.633136 -0.008242 -0.008322 -0.000932 -0.000236 9 H -0.021037 -0.008242 0.647732 -0.004613 -0.000032 0.001893 10 C 0.004228 -0.008322 -0.004613 4.637486 0.421932 0.437006 11 H -0.000236 -0.000932 -0.000032 0.421932 0.633136 -0.024014 12 H 0.007937 -0.000236 0.001893 0.437006 -0.024014 0.610079 13 H 0.001893 -0.000032 0.001330 0.423310 -0.008242 -0.021037 14 H -0.001624 0.002931 0.001233 -0.009024 0.002931 -0.001624 15 S -0.000143 0.001805 -0.000562 0.004095 0.001805 -0.000143 16 H 0.000067 0.000019 -0.000223 0.000167 0.000019 0.000067 13 14 15 16 1 N -0.055635 0.086470 -0.051082 0.004275 2 C -0.009936 -0.010243 0.012295 -0.001034 3 H -0.000925 0.003049 0.001486 0.000013 4 H -0.000358 -0.002705 -0.000357 -0.000099 5 H -0.000608 0.003049 0.001486 0.000013 6 C -0.004613 -0.009024 0.004095 0.000167 7 H 0.001893 -0.001624 -0.000143 0.000067 8 H -0.000032 0.002931 0.001805 0.000019 9 H 0.001330 0.001233 -0.000562 -0.000223 10 C 0.423310 -0.009024 0.004095 0.000167 11 H -0.008242 0.002931 0.001805 0.000019 12 H -0.021037 -0.001624 -0.000143 0.000067 13 H 0.647732 0.001233 -0.000562 -0.000223 14 H 0.001233 0.496032 0.293270 -0.003469 15 S -0.000562 0.293270 15.659778 0.344044 16 H -0.000223 -0.003469 0.344044 0.599602 Mulliken charges: 1 1 N -0.183231 2 C -0.016104 3 H 0.030601 4 H 0.011004 5 H 0.030601 6 C 0.007080 7 H 0.028282 8 H 0.035131 9 H 0.026674 10 C 0.007080 11 H 0.035131 12 H 0.028282 13 H 0.026674 14 H 0.147515 15 S -0.271312 16 H 0.056595 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183231 2 C 0.056101 6 C 0.097166 10 C 0.097166 15 S -0.067202 APT charges: 1 1 N -0.730439 2 C 0.320713 3 H -0.008898 4 H -0.080964 5 H -0.008898 6 C 0.325339 7 H -0.083675 8 H -0.007926 9 H -0.013032 10 C 0.325339 11 H -0.007926 12 H -0.083675 13 H -0.013032 14 H 0.362229 15 S -0.326977 16 H 0.031820 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730439 2 C 0.221954 6 C 0.220707 10 C 0.220707 15 S 0.067072 Electronic spatial extent (au): = 929.5079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6766 Y= -0.8345 Z= 0.0000 Tot= 2.8037 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8837 YY= -39.8818 ZZ= -43.0013 XY= -2.7374 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6281 YY= 3.3738 ZZ= 0.2543 XY= -2.7374 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1508 YYY= -1.7642 ZZZ= 0.0000 XYY= 1.6564 XXY= -8.3918 XXZ= 0.0000 XZZ= -6.1708 YZZ= -0.0042 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8065 YYYY= -220.3515 ZZZZ= -219.9254 XXXY= -48.6923 XXXZ= 0.0000 YYYX= -27.0597 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.4792 XXZZ= -198.1756 YYZZ= -74.1225 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6387 N-N= 2.356421179898D+02 E-N=-1.825771513701D+03 KE= 5.723939430246D+02 Exact polarizability: 90.693 0.775 74.234 0.000 0.000 75.402 Approx polarizability: 117.855 -0.388 106.361 0.000 0.000 103.045 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000047801 -0.000120173 0.000000000 2 6 -0.000199801 0.000057692 0.000000000 3 1 0.000026246 -0.000015328 -0.000008455 4 1 -0.000011828 0.000046855 0.000000000 5 1 0.000026246 -0.000015328 0.000008455 6 6 0.000074122 0.000130040 0.000047495 7 1 0.000003995 -0.000019777 -0.000024274 8 1 -0.000012501 -0.000027823 0.000034588 9 1 -0.000011330 0.000003007 -0.000028874 10 6 0.000074122 0.000130040 -0.000047495 11 1 -0.000012501 -0.000027823 -0.000034588 12 1 0.000003995 -0.000019777 0.000024274 13 1 -0.000011330 0.000003007 0.000028874 14 1 0.000136392 -0.000858449 0.000000000 15 16 0.000521385 0.000853934 0.000000000 16 1 -0.000655011 -0.000120099 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000858449 RMS 0.000219936 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 20 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6519841453 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6408963600 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.42D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.89D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= -0.000084 -0.000169 0.000000 Rot= 1.000000 0.000000 0.000000 0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016602347 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.67405699D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.03D+00 6.38D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.78D-01 8.56D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.63D-04 4.55D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.56D-06 2.42D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.80D-09 9.96D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.73D-12 3.44D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 5.12D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83022 -14.33155 -10.20061 -10.20061 -10.20057 Alpha occ. eigenvalues -- -7.91274 -5.87557 -5.87253 -5.86780 -0.93963 Alpha occ. eigenvalues -- -0.72141 -0.72135 -0.71545 -0.60713 -0.48910 Alpha occ. eigenvalues -- -0.48369 -0.48345 -0.41655 -0.40986 -0.40921 Alpha occ. eigenvalues -- -0.38488 -0.37924 -0.37922 -0.34676 -0.24274 Alpha occ. eigenvalues -- -0.23655 Alpha virt. eigenvalues -- -0.01288 0.01030 0.01502 0.01698 0.03101 Alpha virt. eigenvalues -- 0.04157 0.04407 0.04792 0.05433 0.05910 Alpha virt. eigenvalues -- 0.06221 0.08319 0.08851 0.08923 0.10107 Alpha virt. eigenvalues -- 0.10614 0.10836 0.11457 0.12243 0.12455 Alpha virt. eigenvalues -- 0.13904 0.14113 0.16269 0.16641 0.16944 Alpha virt. eigenvalues -- 0.17491 0.18316 0.19538 0.19618 0.19749 Alpha virt. eigenvalues -- 0.19823 0.20381 0.20970 0.21999 0.22770 Alpha virt. eigenvalues -- 0.23220 0.24275 0.24866 0.25261 0.25641 Alpha virt. eigenvalues -- 0.26198 0.26531 0.26599 0.26628 0.27269 Alpha virt. eigenvalues -- 0.28087 0.28633 0.28727 0.28751 0.29518 Alpha virt. eigenvalues -- 0.29688 0.30076 0.31214 0.32434 0.32914 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34361 0.34393 0.35684 Alpha virt. eigenvalues -- 0.35801 0.36500 0.36874 0.37172 0.37349 Alpha virt. eigenvalues -- 0.38221 0.38889 0.38890 0.40277 0.41343 Alpha virt. eigenvalues -- 0.42184 0.42988 0.43044 0.44214 0.44629 Alpha virt. eigenvalues -- 0.44799 0.46089 0.46114 0.47095 0.47603 Alpha virt. eigenvalues -- 0.48050 0.48697 0.49186 0.49887 0.49892 Alpha virt. eigenvalues -- 0.50941 0.52645 0.53934 0.54630 0.55562 Alpha virt. eigenvalues -- 0.55786 0.56283 0.56878 0.57605 0.58210 Alpha virt. eigenvalues -- 0.59749 0.59867 0.60204 0.61181 0.63721 Alpha virt. eigenvalues -- 0.64448 0.64699 0.65114 0.67460 0.67528 Alpha virt. eigenvalues -- 0.68019 0.73412 0.73672 0.74580 0.74989 Alpha virt. eigenvalues -- 0.76787 0.78252 0.78687 0.79439 0.81153 Alpha virt. eigenvalues -- 0.81900 0.82936 0.83296 0.84265 0.87255 Alpha virt. eigenvalues -- 0.87708 0.88225 0.88329 0.88906 0.91339 Alpha virt. eigenvalues -- 0.92766 0.93338 0.93406 0.96507 0.97326 Alpha virt. eigenvalues -- 0.99236 0.99256 1.00781 1.01095 1.02765 Alpha virt. eigenvalues -- 1.03062 1.03970 1.04681 1.04840 1.05934 Alpha virt. eigenvalues -- 1.06615 1.08887 1.09442 1.09840 1.10497 Alpha virt. eigenvalues -- 1.11241 1.12334 1.12909 1.12970 1.14224 Alpha virt. eigenvalues -- 1.15984 1.16135 1.17693 1.18708 1.19095 Alpha virt. eigenvalues -- 1.21180 1.23591 1.23736 1.24733 1.24826 Alpha virt. eigenvalues -- 1.25494 1.26068 1.26618 1.29934 1.31671 Alpha virt. eigenvalues -- 1.32262 1.32269 1.32938 1.36149 1.37587 Alpha virt. eigenvalues -- 1.37908 1.38345 1.40539 1.42095 1.44203 Alpha virt. eigenvalues -- 1.44307 1.45647 1.45839 1.47232 1.47971 Alpha virt. eigenvalues -- 1.49381 1.49812 1.50275 1.56832 1.57546 Alpha virt. eigenvalues -- 1.58821 1.59980 1.60920 1.61368 1.65475 Alpha virt. eigenvalues -- 1.66423 1.67772 1.73257 1.75723 1.80063 Alpha virt. eigenvalues -- 1.80392 1.83682 1.84189 1.84479 1.88771 Alpha virt. eigenvalues -- 1.89254 1.89918 1.95012 1.98650 1.99081 Alpha virt. eigenvalues -- 2.00151 2.03439 2.04088 2.04285 2.05804 Alpha virt. eigenvalues -- 2.06739 2.07802 2.09592 2.09846 2.13876 Alpha virt. eigenvalues -- 2.14769 2.14979 2.16204 2.16532 2.17011 Alpha virt. eigenvalues -- 2.17868 2.20383 2.20811 2.22265 2.23596 Alpha virt. eigenvalues -- 2.24228 2.26014 2.26129 2.27450 2.29365 Alpha virt. eigenvalues -- 2.30066 2.31706 2.33480 2.34031 2.34449 Alpha virt. eigenvalues -- 2.37222 2.37989 2.38602 2.40497 2.42882 Alpha virt. eigenvalues -- 2.44036 2.47453 2.48492 2.51381 2.52729 Alpha virt. eigenvalues -- 2.52818 2.54433 2.54622 2.55220 2.56131 Alpha virt. eigenvalues -- 2.56691 2.57487 2.58532 2.61049 2.62304 Alpha virt. eigenvalues -- 2.66696 2.68348 2.68592 2.69300 2.70111 Alpha virt. eigenvalues -- 2.70535 2.71114 2.71228 2.73879 2.76922 Alpha virt. eigenvalues -- 2.77814 2.79541 2.81039 2.82271 2.83672 Alpha virt. eigenvalues -- 2.84481 2.87686 2.87764 2.87953 2.90046 Alpha virt. eigenvalues -- 2.90121 2.92009 2.92590 2.93076 2.94334 Alpha virt. eigenvalues -- 2.95743 2.96200 2.96597 2.99064 2.99504 Alpha virt. eigenvalues -- 3.01100 3.01559 3.01979 3.02824 3.04361 Alpha virt. eigenvalues -- 3.05308 3.06768 3.07013 3.07515 3.09839 Alpha virt. eigenvalues -- 3.12624 3.15682 3.16724 3.18020 3.18461 Alpha virt. eigenvalues -- 3.19410 3.20136 3.24791 3.25150 3.26817 Alpha virt. eigenvalues -- 3.27799 3.30924 3.31539 3.32640 3.33007 Alpha virt. eigenvalues -- 3.33102 3.35230 3.36190 3.38893 3.40058 Alpha virt. eigenvalues -- 3.40471 3.41739 3.44937 3.45172 3.46292 Alpha virt. eigenvalues -- 3.47088 3.49656 3.50200 3.55152 3.55161 Alpha virt. eigenvalues -- 3.55470 3.55704 3.58248 3.58990 3.62367 Alpha virt. eigenvalues -- 3.62717 3.66573 3.67395 3.67505 3.69632 Alpha virt. eigenvalues -- 3.74974 3.75254 3.76435 3.76711 3.81367 Alpha virt. eigenvalues -- 3.81771 3.82170 3.90696 3.91012 3.91045 Alpha virt. eigenvalues -- 3.95295 3.95849 3.96567 3.97041 3.98048 Alpha virt. eigenvalues -- 3.99897 4.01576 4.03063 4.03808 4.07872 Alpha virt. eigenvalues -- 4.09018 4.09145 4.14048 4.14150 4.20850 Alpha virt. eigenvalues -- 4.21227 4.24929 4.25784 4.29452 4.37196 Alpha virt. eigenvalues -- 4.42645 4.43927 4.48088 4.48530 4.53603 Alpha virt. eigenvalues -- 4.60532 4.81645 4.83043 4.90536 5.10911 Alpha virt. eigenvalues -- 5.11272 5.15635 5.18490 5.28520 5.28781 Alpha virt. eigenvalues -- 5.46255 5.46544 5.52501 5.52592 5.57484 Alpha virt. eigenvalues -- 5.58784 5.69158 5.69275 5.72536 5.73124 Alpha virt. eigenvalues -- 5.76942 5.77476 5.77872 5.77889 5.79613 Alpha virt. eigenvalues -- 5.81868 5.82359 5.83421 5.83576 5.84275 Alpha virt. eigenvalues -- 5.85923 5.87493 5.90508 5.90765 5.90825 Alpha virt. eigenvalues -- 5.92891 5.92995 5.93283 5.94365 5.95069 Alpha virt. eigenvalues -- 5.99787 5.99823 6.05246 6.05757 6.06118 Alpha virt. eigenvalues -- 6.06539 6.06680 6.13538 6.14323 6.17459 Alpha virt. eigenvalues -- 6.20870 6.23108 6.23774 6.23790 6.26409 Alpha virt. eigenvalues -- 6.26979 6.27820 6.30259 6.30705 6.32314 Alpha virt. eigenvalues -- 6.33595 6.35498 6.35601 6.36760 6.38175 Alpha virt. eigenvalues -- 6.38691 6.39357 6.43319 6.45986 6.46670 Alpha virt. eigenvalues -- 6.47440 6.48146 6.50192 6.51068 6.52697 Alpha virt. eigenvalues -- 6.55397 6.55744 6.59175 6.64610 6.65193 Alpha virt. eigenvalues -- 6.68566 6.68823 6.69600 6.70422 6.75041 Alpha virt. eigenvalues -- 6.75424 6.76734 6.80022 6.80531 6.82726 Alpha virt. eigenvalues -- 6.83093 6.85143 6.87496 6.88072 6.94736 Alpha virt. eigenvalues -- 7.00009 7.01226 7.01888 7.05749 7.06121 Alpha virt. eigenvalues -- 7.08529 7.16544 7.17565 7.21746 7.24499 Alpha virt. eigenvalues -- 7.25350 7.36566 7.37098 7.37447 7.37986 Alpha virt. eigenvalues -- 7.39762 7.40223 7.40272 7.42418 7.43605 Alpha virt. eigenvalues -- 7.43961 7.48389 7.48592 7.48646 7.49880 Alpha virt. eigenvalues -- 7.50122 7.50434 7.50512 7.57285 7.57340 Alpha virt. eigenvalues -- 7.63207 7.66405 7.66654 7.68751 7.72595 Alpha virt. eigenvalues -- 7.73446 7.73959 7.75535 7.78260 7.80057 Alpha virt. eigenvalues -- 7.80362 7.81594 7.82466 7.84840 7.86153 Alpha virt. eigenvalues -- 7.86166 7.95390 7.96332 7.97131 7.98741 Alpha virt. eigenvalues -- 7.98819 7.99411 8.02028 8.03442 8.04212 Alpha virt. eigenvalues -- 8.05396 8.05687 8.07716 8.09454 8.13488 Alpha virt. eigenvalues -- 8.13560 8.14562 8.14645 8.17063 8.18769 Alpha virt. eigenvalues -- 8.19257 8.19328 8.22232 8.22911 8.23615 Alpha virt. eigenvalues -- 8.23843 8.26741 8.33805 8.36431 8.36581 Alpha virt. eigenvalues -- 8.38971 8.39663 8.40283 8.41271 8.41881 Alpha virt. eigenvalues -- 8.45008 8.45737 8.48037 8.48387 8.49466 Alpha virt. eigenvalues -- 8.49657 8.51449 8.51818 8.52150 8.52793 Alpha virt. eigenvalues -- 8.54320 8.57987 8.58905 8.59002 8.60556 Alpha virt. eigenvalues -- 8.60644 8.63941 8.66985 8.67495 8.71098 Alpha virt. eigenvalues -- 8.73403 8.79456 8.85563 8.85795 8.87905 Alpha virt. eigenvalues -- 8.89576 8.89826 8.90622 8.91415 8.91865 Alpha virt. eigenvalues -- 8.93791 8.96706 8.98163 8.98471 9.00661 Alpha virt. eigenvalues -- 9.01971 9.03490 9.05607 9.06087 9.07389 Alpha virt. eigenvalues -- 9.09045 9.13378 9.13554 9.13633 9.16737 Alpha virt. eigenvalues -- 9.17024 9.23196 9.31571 9.42967 9.43499 Alpha virt. eigenvalues -- 9.48832 9.67822 9.72979 9.73495 9.76928 Alpha virt. eigenvalues -- 9.79375 9.79469 9.81263 9.83870 9.84661 Alpha virt. eigenvalues -- 9.85324 9.88377 9.88633 9.88721 9.90444 Alpha virt. eigenvalues -- 9.91118 9.93504 9.94839 9.95259 10.12160 Alpha virt. eigenvalues -- 10.12571 10.13070 10.22563 10.22567 10.25973 Alpha virt. eigenvalues -- 10.27865 10.27931 10.32760 10.40563 10.43046 Alpha virt. eigenvalues -- 10.44922 10.45953 10.58319 10.58671 10.62310 Alpha virt. eigenvalues -- 10.62444 10.68572 10.71175 10.78004 11.01365 Alpha virt. eigenvalues -- 11.35770 11.35855 12.09029 12.29737 12.33060 Alpha virt. eigenvalues -- 12.33835 12.35065 12.35607 12.44194 13.29083 Alpha virt. eigenvalues -- 13.36600 13.36873 24.76471 28.76146 29.05423 Alpha virt. eigenvalues -- 29.09830 29.09963 29.14381 29.18548 38.10133 Alpha virt. eigenvalues -- 84.18437 148.14882 148.15348 148.15635 197.46180 Alpha virt. eigenvalues -- 451.22484 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929189 0.222474 -0.054319 -0.052254 -0.054319 0.237067 2 C 0.222474 4.663411 0.427730 0.434049 0.427730 -0.069195 3 H -0.054319 0.427730 0.636276 -0.021997 -0.012703 -0.003735 4 H -0.052254 0.434049 -0.021997 0.632758 -0.021997 0.002919 5 H -0.054319 0.427730 -0.012703 -0.021997 0.636276 -0.008517 6 C 0.237067 -0.069195 -0.003735 0.002919 -0.008517 4.637897 7 H -0.053080 0.003968 0.001055 0.006731 -0.000468 0.436992 8 H -0.051832 -0.005308 0.002807 0.001142 -0.000046 0.422594 9 H -0.055684 -0.009978 -0.000614 -0.000357 -0.000930 0.423053 10 C 0.237067 -0.069195 -0.008517 0.002919 -0.003735 -0.072582 11 H -0.051832 -0.005308 -0.000046 0.001142 0.002807 -0.008296 12 H -0.053080 0.003968 -0.000468 0.006731 0.001055 0.004106 13 H -0.055684 -0.009978 -0.000930 -0.000357 -0.000614 -0.004623 14 H 0.085930 -0.009369 0.003082 -0.002518 0.003082 -0.009264 15 S -0.050558 0.012031 0.001502 -0.000365 0.001502 0.003979 16 H 0.004493 -0.001107 0.000011 -0.000102 0.000011 0.000192 7 8 9 10 11 12 1 N -0.053080 -0.051832 -0.055684 0.237067 -0.051832 -0.053080 2 C 0.003968 -0.005308 -0.009978 -0.069195 -0.005308 0.003968 3 H 0.001055 0.002807 -0.000614 -0.008517 -0.000046 -0.000468 4 H 0.006731 0.001142 -0.000357 0.002919 0.001142 0.006731 5 H -0.000468 -0.000046 -0.000930 -0.003735 0.002807 0.001055 6 C 0.436992 0.422594 0.423053 -0.072582 -0.008296 0.004106 7 H 0.609928 -0.024195 -0.020969 0.004106 -0.000250 0.007868 8 H -0.024195 0.632972 -0.008237 -0.008296 -0.000923 -0.000250 9 H -0.020969 -0.008237 0.648115 -0.004623 -0.000015 0.001901 10 C 0.004106 -0.008296 -0.004623 4.637897 0.422594 0.436992 11 H -0.000250 -0.000923 -0.000015 0.422594 0.632972 -0.024195 12 H 0.007868 -0.000250 0.001901 0.436992 -0.024195 0.609928 13 H 0.001901 -0.000015 0.001376 0.423053 -0.008237 -0.020969 14 H -0.001659 0.002859 0.001242 -0.009264 0.002859 -0.001659 15 S -0.000126 0.001786 -0.000535 0.003979 0.001786 -0.000126 16 H 0.000070 0.000025 -0.000228 0.000192 0.000025 0.000070 13 14 15 16 1 N -0.055684 0.085930 -0.050558 0.004493 2 C -0.009978 -0.009369 0.012031 -0.001107 3 H -0.000930 0.003082 0.001502 0.000011 4 H -0.000357 -0.002518 -0.000365 -0.000102 5 H -0.000614 0.003082 0.001502 0.000011 6 C -0.004623 -0.009264 0.003979 0.000192 7 H 0.001901 -0.001659 -0.000126 0.000070 8 H -0.000015 0.002859 0.001786 0.000025 9 H 0.001376 0.001242 -0.000535 -0.000228 10 C 0.423053 -0.009264 0.003979 0.000192 11 H -0.008237 0.002859 0.001786 0.000025 12 H -0.020969 -0.001659 -0.000126 0.000070 13 H 0.648115 0.001242 -0.000535 -0.000228 14 H 0.001242 0.496249 0.294901 -0.003832 15 S -0.000535 0.294901 15.657001 0.343606 16 H -0.000228 -0.003832 0.343606 0.600752 Mulliken charges: 1 1 N -0.183579 2 C -0.015922 3 H 0.030864 4 H 0.011557 5 H 0.030864 6 C 0.007413 7 H 0.028127 8 H 0.034916 9 H 0.026485 10 C 0.007413 11 H 0.034916 12 H 0.028127 13 H 0.026485 14 H 0.146116 15 S -0.269830 16 H 0.056048 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183579 2 C 0.057364 6 C 0.096940 10 C 0.096940 15 S -0.067665 APT charges: 1 1 N -0.729996 2 C 0.319851 3 H -0.008959 4 H -0.080907 5 H -0.008959 6 C 0.325778 7 H -0.083795 8 H -0.007885 9 H -0.013167 10 C 0.325778 11 H -0.007885 12 H -0.083795 13 H -0.013167 14 H 0.361187 15 S -0.326585 16 H 0.032503 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.729996 2 C 0.221026 6 C 0.220932 10 C 0.220932 15 S 0.067106 Electronic spatial extent (au): = 929.4119 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6706 Y= -0.8285 Z= 0.0000 Tot= 2.7961 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8864 YY= -39.8736 ZZ= -43.0006 XY= -2.6865 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6329 YY= 3.3800 ZZ= 0.2529 XY= -2.6865 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1643 YYY= -1.7126 ZZZ= 0.0000 XYY= 1.6966 XXY= -8.1337 XXZ= 0.0000 XZZ= -6.1558 YZZ= 0.0122 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8616 YYYY= -220.3770 ZZZZ= -219.8901 XXXY= -47.8404 XXXZ= 0.0000 YYYX= -26.9780 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.3964 XXZZ= -198.1495 YYZZ= -74.1486 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6256 N-N= 2.356408963600D+02 E-N=-1.825770233789D+03 KE= 5.723939132556D+02 Exact polarizability: 90.691 0.799 74.234 0.000 0.000 75.393 Approx polarizability: 117.880 -0.236 106.451 0.000 0.000 103.020 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000049202 0.000119852 0.000000000 2 6 0.000199715 -0.000057950 0.000000000 3 1 -0.000026371 0.000015338 0.000008354 4 1 0.000011614 -0.000046641 0.000000000 5 1 -0.000026371 0.000015338 -0.000008354 6 6 -0.000073464 -0.000129632 -0.000047800 7 1 -0.000003962 0.000019685 0.000024358 8 1 0.000012404 0.000027607 -0.000034739 9 1 0.000011225 -0.000002787 0.000028969 10 6 -0.000073464 -0.000129632 0.000047800 11 1 0.000012404 0.000027607 0.000034739 12 1 -0.000003962 0.000019685 -0.000024358 13 1 0.000011225 -0.000002787 -0.000028969 14 1 -0.000127938 0.000859956 0.000000000 15 16 -0.000529383 -0.000860052 0.000000000 16 1 0.000655530 0.000124413 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000860052 RMS 0.000220913 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 20 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6521217365 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6410333700 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.42D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.91D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000007 -0.000070 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016601366 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68995006D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.61D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.57D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.50D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.58D-09 9.70D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.92D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20067 -10.20060 -10.20060 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93968 Alpha occ. eigenvalues -- -0.72151 -0.72133 -0.71536 -0.60715 -0.48921 Alpha occ. eigenvalues -- -0.48364 -0.48356 -0.41756 -0.40986 -0.40931 Alpha occ. eigenvalues -- -0.38492 -0.37985 -0.37869 -0.34582 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01027 0.01501 0.01698 0.03141 Alpha virt. eigenvalues -- 0.04156 0.04409 0.04799 0.05433 0.05908 Alpha virt. eigenvalues -- 0.06223 0.08305 0.08848 0.08922 0.10098 Alpha virt. eigenvalues -- 0.10614 0.10808 0.11462 0.12243 0.12468 Alpha virt. eigenvalues -- 0.13895 0.14113 0.16265 0.16638 0.16938 Alpha virt. eigenvalues -- 0.17493 0.18313 0.19539 0.19622 0.19743 Alpha virt. eigenvalues -- 0.19835 0.20392 0.20964 0.21988 0.22771 Alpha virt. eigenvalues -- 0.23233 0.24264 0.24871 0.25241 0.25606 Alpha virt. eigenvalues -- 0.26196 0.26523 0.26596 0.26657 0.27258 Alpha virt. eigenvalues -- 0.28077 0.28636 0.28741 0.28766 0.29515 Alpha virt. eigenvalues -- 0.29694 0.30077 0.31210 0.32431 0.32923 Alpha virt. eigenvalues -- 0.33401 0.33619 0.34348 0.34417 0.35672 Alpha virt. eigenvalues -- 0.35799 0.36490 0.36873 0.37174 0.37337 Alpha virt. eigenvalues -- 0.38215 0.38892 0.38897 0.40241 0.41330 Alpha virt. eigenvalues -- 0.42184 0.42974 0.43020 0.44210 0.44673 Alpha virt. eigenvalues -- 0.44793 0.46082 0.46097 0.47105 0.47629 Alpha virt. eigenvalues -- 0.48023 0.48687 0.49209 0.49872 0.49890 Alpha virt. eigenvalues -- 0.50966 0.52652 0.53994 0.54590 0.55570 Alpha virt. eigenvalues -- 0.55792 0.56310 0.56868 0.57587 0.58174 Alpha virt. eigenvalues -- 0.59757 0.59878 0.60197 0.61206 0.63772 Alpha virt. eigenvalues -- 0.64388 0.64638 0.65131 0.67450 0.67564 Alpha virt. eigenvalues -- 0.67952 0.73396 0.73687 0.74555 0.75018 Alpha virt. eigenvalues -- 0.76825 0.78274 0.78684 0.79456 0.81237 Alpha virt. eigenvalues -- 0.81898 0.82934 0.83194 0.84256 0.87212 Alpha virt. eigenvalues -- 0.87725 0.88217 0.88322 0.88900 0.91487 Alpha virt. eigenvalues -- 0.92806 0.93339 0.93348 0.96491 0.97391 Alpha virt. eigenvalues -- 0.99209 0.99341 1.00737 1.01105 1.02742 Alpha virt. eigenvalues -- 1.03019 1.03957 1.04652 1.04823 1.05870 Alpha virt. eigenvalues -- 1.06688 1.08892 1.09456 1.09851 1.10514 Alpha virt. eigenvalues -- 1.11203 1.12285 1.12936 1.12978 1.14215 Alpha virt. eigenvalues -- 1.15976 1.16123 1.17707 1.18741 1.19129 Alpha virt. eigenvalues -- 1.21190 1.23632 1.23752 1.24749 1.24803 Alpha virt. eigenvalues -- 1.25426 1.26052 1.26604 1.29943 1.31664 Alpha virt. eigenvalues -- 1.32273 1.32280 1.32921 1.36157 1.37589 Alpha virt. eigenvalues -- 1.37872 1.38339 1.40565 1.42176 1.44182 Alpha virt. eigenvalues -- 1.44286 1.45725 1.45831 1.47244 1.47976 Alpha virt. eigenvalues -- 1.49355 1.49851 1.50227 1.56997 1.57533 Alpha virt. eigenvalues -- 1.58701 1.60028 1.60962 1.61359 1.65504 Alpha virt. eigenvalues -- 1.66196 1.67801 1.73430 1.75772 1.80106 Alpha virt. eigenvalues -- 1.80382 1.83684 1.84218 1.84455 1.88696 Alpha virt. eigenvalues -- 1.89397 1.89799 1.94986 1.98654 1.99041 Alpha virt. eigenvalues -- 2.00174 2.03395 2.04091 2.04269 2.05684 Alpha virt. eigenvalues -- 2.06795 2.07839 2.09431 2.09914 2.13887 Alpha virt. eigenvalues -- 2.14709 2.15003 2.16254 2.16568 2.16990 Alpha virt. eigenvalues -- 2.17866 2.20388 2.20806 2.22377 2.23569 Alpha virt. eigenvalues -- 2.24176 2.26103 2.26129 2.27434 2.29430 Alpha virt. eigenvalues -- 2.30028 2.31749 2.33494 2.34063 2.34445 Alpha virt. eigenvalues -- 2.37119 2.37940 2.38575 2.40569 2.42928 Alpha virt. eigenvalues -- 2.44036 2.47496 2.48407 2.51390 2.52768 Alpha virt. eigenvalues -- 2.52799 2.54396 2.54643 2.55200 2.56163 Alpha virt. eigenvalues -- 2.56739 2.57470 2.58692 2.60951 2.62201 Alpha virt. eigenvalues -- 2.66826 2.68362 2.68363 2.69343 2.70225 Alpha virt. eigenvalues -- 2.70571 2.71185 2.71207 2.73731 2.76954 Alpha virt. eigenvalues -- 2.77737 2.79553 2.81093 2.82289 2.83645 Alpha virt. eigenvalues -- 2.84493 2.87757 2.87765 2.87994 2.90045 Alpha virt. eigenvalues -- 2.90099 2.91955 2.92614 2.93121 2.94304 Alpha virt. eigenvalues -- 2.95633 2.96195 2.96635 2.99052 2.99424 Alpha virt. eigenvalues -- 3.01103 3.01563 3.02046 3.02781 3.04347 Alpha virt. eigenvalues -- 3.05492 3.06667 3.06885 3.07510 3.09826 Alpha virt. eigenvalues -- 3.12731 3.15559 3.16728 3.17849 3.18445 Alpha virt. eigenvalues -- 3.19465 3.20571 3.24682 3.25128 3.26814 Alpha virt. eigenvalues -- 3.27722 3.30970 3.31584 3.32595 3.33114 Alpha virt. eigenvalues -- 3.33146 3.35266 3.36240 3.38756 3.40017 Alpha virt. eigenvalues -- 3.40396 3.41819 3.45045 3.45100 3.46173 Alpha virt. eigenvalues -- 3.47159 3.49775 3.50213 3.55073 3.55119 Alpha virt. eigenvalues -- 3.55496 3.55726 3.58129 3.59109 3.62523 Alpha virt. eigenvalues -- 3.62664 3.66586 3.67311 3.67466 3.69649 Alpha virt. eigenvalues -- 3.74870 3.75271 3.76423 3.76721 3.81329 Alpha virt. eigenvalues -- 3.81853 3.82107 3.90682 3.91012 3.91042 Alpha virt. eigenvalues -- 3.95279 3.95871 3.96489 3.97061 3.98057 Alpha virt. eigenvalues -- 3.99800 4.01679 4.02943 4.03896 4.07539 Alpha virt. eigenvalues -- 4.09036 4.09074 4.13982 4.14183 4.21067 Alpha virt. eigenvalues -- 4.21470 4.24922 4.25818 4.29336 4.37255 Alpha virt. eigenvalues -- 4.42472 4.44177 4.48022 4.48646 4.53607 Alpha virt. eigenvalues -- 4.60457 4.81707 4.83085 4.90568 5.11071 Alpha virt. eigenvalues -- 5.11127 5.15643 5.18483 5.28521 5.28770 Alpha virt. eigenvalues -- 5.46207 5.46602 5.52397 5.52681 5.57485 Alpha virt. eigenvalues -- 5.58753 5.69175 5.69247 5.72533 5.73144 Alpha virt. eigenvalues -- 5.76889 5.77418 5.77870 5.77893 5.79615 Alpha virt. eigenvalues -- 5.81831 5.82347 5.83424 5.83605 5.84046 Alpha virt. eigenvalues -- 5.85770 5.87535 5.90443 5.90761 5.90870 Alpha virt. eigenvalues -- 5.92880 5.93002 5.93289 5.94366 5.95084 Alpha virt. eigenvalues -- 5.99722 5.99903 6.05247 6.05743 6.06231 Alpha virt. eigenvalues -- 6.06485 6.06603 6.13412 6.14321 6.17197 Alpha virt. eigenvalues -- 6.21325 6.23112 6.23673 6.23886 6.26381 Alpha virt. eigenvalues -- 6.26968 6.28076 6.30234 6.30634 6.32323 Alpha virt. eigenvalues -- 6.33581 6.35498 6.35547 6.36835 6.38293 Alpha virt. eigenvalues -- 6.38674 6.39132 6.43301 6.45886 6.46692 Alpha virt. eigenvalues -- 6.47686 6.47963 6.50262 6.51070 6.52258 Alpha virt. eigenvalues -- 6.55380 6.55863 6.59924 6.64501 6.65382 Alpha virt. eigenvalues -- 6.68508 6.68867 6.69554 6.70396 6.75046 Alpha virt. eigenvalues -- 6.75430 6.76655 6.80039 6.80523 6.82783 Alpha virt. eigenvalues -- 6.83012 6.85118 6.87541 6.88079 6.94141 Alpha virt. eigenvalues -- 6.99980 7.01260 7.01754 7.05776 7.06076 Alpha virt. eigenvalues -- 7.08634 7.16533 7.17522 7.22083 7.24534 Alpha virt. eigenvalues -- 7.25777 7.36501 7.37056 7.37524 7.38088 Alpha virt. eigenvalues -- 7.39767 7.40157 7.40260 7.42436 7.43530 Alpha virt. eigenvalues -- 7.44030 7.48349 7.48474 7.48531 7.49902 Alpha virt. eigenvalues -- 7.50119 7.50489 7.50626 7.57266 7.57363 Alpha virt. eigenvalues -- 7.63434 7.66356 7.66703 7.68750 7.72623 Alpha virt. eigenvalues -- 7.73452 7.73926 7.75618 7.78249 7.79972 Alpha virt. eigenvalues -- 7.80421 7.81606 7.82381 7.85028 7.86001 Alpha virt. eigenvalues -- 7.86220 7.95459 7.96265 7.96992 7.98711 Alpha virt. eigenvalues -- 7.98834 7.99499 8.02063 8.03533 8.04198 Alpha virt. eigenvalues -- 8.05393 8.05625 8.07920 8.09281 8.13552 Alpha virt. eigenvalues -- 8.13558 8.14234 8.14654 8.17072 8.18577 Alpha virt. eigenvalues -- 8.19314 8.19395 8.22246 8.22377 8.23661 Alpha virt. eigenvalues -- 8.23797 8.26935 8.33816 8.36297 8.36727 Alpha virt. eigenvalues -- 8.38942 8.39680 8.40238 8.41357 8.41820 Alpha virt. eigenvalues -- 8.44986 8.45751 8.48010 8.48506 8.49362 Alpha virt. eigenvalues -- 8.49649 8.51409 8.51840 8.52170 8.52801 Alpha virt. eigenvalues -- 8.54328 8.57999 8.58849 8.58945 8.60423 Alpha virt. eigenvalues -- 8.60773 8.63781 8.66870 8.67737 8.71057 Alpha virt. eigenvalues -- 8.73517 8.79411 8.85585 8.85841 8.87923 Alpha virt. eigenvalues -- 8.89598 8.89822 8.90632 8.91564 8.91848 Alpha virt. eigenvalues -- 8.93677 8.96728 8.98146 8.98421 9.00559 Alpha virt. eigenvalues -- 9.01895 9.03683 9.05568 9.06165 9.07320 Alpha virt. eigenvalues -- 9.09030 9.13400 9.13514 9.13595 9.16765 Alpha virt. eigenvalues -- 9.17016 9.23321 9.31591 9.43189 9.43274 Alpha virt. eigenvalues -- 9.48848 9.67752 9.72662 9.73539 9.77114 Alpha virt. eigenvalues -- 9.79345 9.79471 9.81260 9.83823 9.84657 Alpha virt. eigenvalues -- 9.85368 9.88202 9.88638 9.88939 9.90412 Alpha virt. eigenvalues -- 9.91100 9.93538 9.94830 9.95296 10.12173 Alpha virt. eigenvalues -- 10.12597 10.13046 10.22557 10.22582 10.25929 Alpha virt. eigenvalues -- 10.27889 10.27980 10.32759 10.40855 10.42918 Alpha virt. eigenvalues -- 10.44959 10.45932 10.58235 10.58777 10.62217 Alpha virt. eigenvalues -- 10.62546 10.68573 10.71205 10.78005 11.01373 Alpha virt. eigenvalues -- 11.35488 11.36178 12.09022 12.29622 12.33128 Alpha virt. eigenvalues -- 12.33834 12.35069 12.35650 12.44227 13.29096 Alpha virt. eigenvalues -- 13.36675 13.36817 24.76593 28.76144 29.05411 Alpha virt. eigenvalues -- 29.09804 29.09987 29.14170 29.18900 38.10155 Alpha virt. eigenvalues -- 84.18543 148.14850 148.15507 148.15507 197.46205 Alpha virt. eigenvalues -- 451.22657 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929197 0.222360 -0.054173 -0.051613 -0.054173 0.237080 2 C 0.222360 4.664724 0.427776 0.433813 0.427776 -0.068898 3 H -0.054173 0.427776 0.636069 -0.022093 -0.012616 -0.003628 4 H -0.051613 0.433813 -0.022093 0.632128 -0.022093 0.003131 5 H -0.054173 0.427776 -0.012616 -0.022093 0.636069 -0.008486 6 C 0.237080 -0.068898 -0.003628 0.003131 -0.008486 4.637282 7 H -0.053413 0.003801 0.001044 0.006705 -0.000481 0.437057 8 H -0.051750 -0.005317 0.002821 0.001167 -0.000038 0.422843 9 H -0.055937 -0.009959 -0.000616 -0.000357 -0.000934 0.422730 10 C 0.237080 -0.068898 -0.008486 0.003131 -0.003628 -0.072995 11 H -0.051750 -0.005317 -0.000038 0.001167 0.002821 -0.008332 12 H -0.053413 0.003801 -0.000481 0.006705 0.001044 0.004078 13 H -0.055937 -0.009959 -0.000934 -0.000357 -0.000616 -0.004675 14 H 0.086298 -0.009864 0.003041 -0.002627 0.003041 -0.009117 15 S -0.050813 0.012237 0.001492 -0.000354 0.001492 0.003982 16 H 0.004376 -0.001058 0.000013 -0.000100 0.000013 0.000179 7 8 9 10 11 12 1 N -0.053413 -0.051750 -0.055937 0.237080 -0.051750 -0.053413 2 C 0.003801 -0.005317 -0.009959 -0.068898 -0.005317 0.003801 3 H 0.001044 0.002821 -0.000616 -0.008486 -0.000038 -0.000481 4 H 0.006705 0.001167 -0.000357 0.003131 0.001167 0.006705 5 H -0.000481 -0.000038 -0.000934 -0.003628 0.002821 0.001044 6 C 0.437057 0.422843 0.422730 -0.072995 -0.008332 0.004078 7 H 0.610343 -0.024179 -0.020931 0.004078 -0.000235 0.007945 8 H -0.024179 0.632576 -0.008291 -0.008332 -0.000917 -0.000235 9 H -0.020931 -0.008291 0.648757 -0.004675 -0.000024 0.001898 10 C 0.004078 -0.008332 -0.004675 4.637282 0.422843 0.437057 11 H -0.000235 -0.000917 -0.000024 0.422843 0.632576 -0.024179 12 H 0.007945 -0.000235 0.001898 0.437057 -0.024179 0.610343 13 H 0.001898 -0.000024 0.001358 0.422730 -0.008291 -0.020931 14 H -0.001630 0.002860 0.001275 -0.009117 0.002860 -0.001630 15 S -0.000136 0.001826 -0.000556 0.003982 0.001826 -0.000136 16 H 0.000068 0.000020 -0.000225 0.000179 0.000020 0.000068 13 14 15 16 1 N -0.055937 0.086298 -0.050813 0.004376 2 C -0.009959 -0.009864 0.012237 -0.001058 3 H -0.000934 0.003041 0.001492 0.000013 4 H -0.000357 -0.002627 -0.000354 -0.000100 5 H -0.000616 0.003041 0.001492 0.000013 6 C -0.004675 -0.009117 0.003982 0.000179 7 H 0.001898 -0.001630 -0.000136 0.000068 8 H -0.000024 0.002860 0.001826 0.000020 9 H 0.001358 0.001275 -0.000556 -0.000225 10 C 0.422730 -0.009117 0.003982 0.000179 11 H -0.008291 0.002860 0.001826 0.000020 12 H -0.020931 -0.001630 -0.000136 0.000068 13 H 0.648757 0.001275 -0.000556 -0.000225 14 H 0.001275 0.496177 0.293941 -0.003634 15 S -0.000556 0.293941 15.658537 0.343879 16 H -0.000225 -0.003634 0.343879 0.600062 Mulliken charges: 1 1 N -0.183418 2 C -0.017014 3 H 0.030810 4 H 0.011648 5 H 0.030810 6 C 0.007768 7 H 0.028067 8 H 0.034972 9 H 0.026489 10 C 0.007768 11 H 0.034972 12 H 0.028067 13 H 0.026489 14 H 0.146851 15 S -0.270643 16 H 0.056363 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183418 2 C 0.056255 6 C 0.097295 10 C 0.097296 15 S -0.067429 APT charges: 1 1 N -0.730247 2 C 0.319051 3 H -0.008879 4 H -0.080348 5 H -0.008879 6 C 0.326208 7 H -0.084032 8 H -0.007484 9 H -0.013576 10 C 0.326208 11 H -0.007484 12 H -0.084032 13 H -0.013576 14 H 0.361698 15 S -0.326762 16 H 0.032135 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730247 2 C 0.220946 6 C 0.221116 10 C 0.221116 15 S 0.067070 Electronic spatial extent (au): = 929.4661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6736 Y= -0.8271 Z= 0.0000 Tot= 2.7986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8844 YY= -39.8904 ZZ= -42.9897 XY= -2.7188 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6296 YY= 3.3644 ZZ= 0.2651 XY= -2.7188 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1537 YYY= -1.6983 ZZZ= 0.0000 XYY= 1.6734 XXY= -8.2678 XXZ= 0.0000 XZZ= -6.1609 YZZ= 0.0155 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8249 YYYY= -220.4732 ZZZZ= -219.7109 XXXY= -48.3309 XXXZ= 0.0000 YYYX= -27.0432 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.4101 XXZZ= -198.1970 YYZZ= -74.1883 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6401 N-N= 2.356410333700D+02 E-N=-1.825769871807D+03 KE= 5.723939562746D+02 Exact polarizability: 90.688 0.790 74.248 0.000 0.000 75.385 Approx polarizability: 117.861 -0.325 106.420 0.000 0.000 103.018 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000016361 0.002837603 0.000000001 2 6 0.000429043 -0.000865189 0.000000000 3 1 -0.000011019 -0.000015821 -0.000006889 4 1 0.000022746 -0.000067728 0.000000000 5 1 -0.000011019 -0.000015821 0.000006889 6 6 -0.000224843 -0.001271691 -0.000231234 7 1 -0.000008728 0.000213183 0.000163792 8 1 -0.000003935 0.000215863 -0.000209554 9 1 0.000015452 -0.000084875 0.000308541 10 6 -0.000224844 -0.001271691 0.000231233 11 1 -0.000003935 0.000215863 0.000209554 12 1 -0.000008728 0.000213183 -0.000163792 13 1 0.000015452 -0.000084875 -0.000308540 14 1 0.000013782 -0.000096381 0.000000000 15 16 0.000050768 0.000090885 0.000000000 16 1 -0.000066554 -0.000012508 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002837603 RMS 0.000520200 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 21 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6533582823 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6422700405 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= -0.000007 0.000070 0.000000 Rot= 1.000000 0.000000 0.000000 0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016601353 A.U. after 6 cycles NFock= 6 Conv=0.21D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68193108D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.38D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.58D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.59D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.52D-06 2.38D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.61D-09 9.80D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.66D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.88D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20065 -10.20065 -10.20055 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93967 Alpha occ. eigenvalues -- -0.72159 -0.72123 -0.71537 -0.60715 -0.48919 Alpha occ. eigenvalues -- -0.48382 -0.48339 -0.41734 -0.40994 -0.40924 Alpha occ. eigenvalues -- -0.38494 -0.37994 -0.37856 -0.34599 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01502 0.01698 0.03133 Alpha virt. eigenvalues -- 0.04157 0.04404 0.04802 0.05432 0.05924 Alpha virt. eigenvalues -- 0.06211 0.08298 0.08845 0.08938 0.10093 Alpha virt. eigenvalues -- 0.10615 0.10815 0.11461 0.12243 0.12459 Alpha virt. eigenvalues -- 0.13911 0.14104 0.16269 0.16639 0.16931 Alpha virt. eigenvalues -- 0.17499 0.18314 0.19546 0.19607 0.19761 Alpha virt. eigenvalues -- 0.19819 0.20384 0.20978 0.21992 0.22760 Alpha virt. eigenvalues -- 0.23228 0.24282 0.24849 0.25274 0.25615 Alpha virt. eigenvalues -- 0.26190 0.26523 0.26609 0.26628 0.27256 Alpha virt. eigenvalues -- 0.28094 0.28650 0.28716 0.28749 0.29515 Alpha virt. eigenvalues -- 0.29682 0.30081 0.31214 0.32434 0.32915 Alpha virt. eigenvalues -- 0.33400 0.33633 0.34370 0.34376 0.35689 Alpha virt. eigenvalues -- 0.35798 0.36494 0.36860 0.37175 0.37343 Alpha virt. eigenvalues -- 0.38225 0.38885 0.38891 0.40225 0.41358 Alpha virt. eigenvalues -- 0.42183 0.43000 0.43052 0.44196 0.44631 Alpha virt. eigenvalues -- 0.44811 0.46068 0.46107 0.47085 0.47603 Alpha virt. eigenvalues -- 0.48076 0.48699 0.49187 0.49884 0.49901 Alpha virt. eigenvalues -- 0.50960 0.52633 0.53867 0.54685 0.55563 Alpha virt. eigenvalues -- 0.55768 0.56274 0.56873 0.57616 0.58208 Alpha virt. eigenvalues -- 0.59780 0.59844 0.60207 0.61195 0.63757 Alpha virt. eigenvalues -- 0.64449 0.64643 0.65110 0.67447 0.67585 Alpha virt. eigenvalues -- 0.67959 0.73426 0.73641 0.74546 0.75051 Alpha virt. eigenvalues -- 0.76840 0.78262 0.78685 0.79438 0.81228 Alpha virt. eigenvalues -- 0.81901 0.82906 0.83233 0.84277 0.87172 Alpha virt. eigenvalues -- 0.87698 0.88219 0.88356 0.88906 0.91484 Alpha virt. eigenvalues -- 0.92746 0.93331 0.93401 0.96484 0.97377 Alpha virt. eigenvalues -- 0.99248 0.99272 1.00757 1.01077 1.02718 Alpha virt. eigenvalues -- 1.03032 1.04009 1.04662 1.04832 1.06004 Alpha virt. eigenvalues -- 1.06548 1.08888 1.09459 1.09844 1.10492 Alpha virt. eigenvalues -- 1.11223 1.12318 1.12902 1.13009 1.14235 Alpha virt. eigenvalues -- 1.15953 1.16127 1.17707 1.18747 1.19113 Alpha virt. eigenvalues -- 1.21194 1.23602 1.23743 1.24692 1.24795 Alpha virt. eigenvalues -- 1.25495 1.26041 1.26661 1.29942 1.31683 Alpha virt. eigenvalues -- 1.32259 1.32266 1.32910 1.36154 1.37578 Alpha virt. eigenvalues -- 1.37952 1.38331 1.40562 1.42073 1.44174 Alpha virt. eigenvalues -- 1.44311 1.45663 1.45845 1.47273 1.47912 Alpha virt. eigenvalues -- 1.49455 1.49838 1.50261 1.56806 1.57527 Alpha virt. eigenvalues -- 1.58849 1.59901 1.60999 1.61377 1.65543 Alpha virt. eigenvalues -- 1.66270 1.67803 1.73364 1.75793 1.80023 Alpha virt. eigenvalues -- 1.80409 1.83653 1.84143 1.84514 1.88808 Alpha virt. eigenvalues -- 1.89293 1.89860 1.95002 1.98658 1.99058 Alpha virt. eigenvalues -- 2.00181 2.03463 2.04029 2.04283 2.05723 Alpha virt. eigenvalues -- 2.06719 2.07744 2.09521 2.09939 2.13856 Alpha virt. eigenvalues -- 2.14829 2.14922 2.16189 2.16582 2.17045 Alpha virt. eigenvalues -- 2.17828 2.20423 2.20844 2.22331 2.23601 Alpha virt. eigenvalues -- 2.24239 2.25987 2.26105 2.27516 2.29399 Alpha virt. eigenvalues -- 2.30026 2.31707 2.33497 2.34078 2.34451 Alpha virt. eigenvalues -- 2.37206 2.37885 2.38571 2.40553 2.42891 Alpha virt. eigenvalues -- 2.44020 2.47461 2.48460 2.51239 2.52836 Alpha virt. eigenvalues -- 2.52887 2.54446 2.54584 2.55236 2.56105 Alpha virt. eigenvalues -- 2.56761 2.57428 2.58660 2.61016 2.62286 Alpha virt. eigenvalues -- 2.66623 2.68347 2.68438 2.69334 2.70223 Alpha virt. eigenvalues -- 2.70547 2.71158 2.71344 2.73827 2.76875 Alpha virt. eigenvalues -- 2.77725 2.79545 2.81098 2.82286 2.83544 Alpha virt. eigenvalues -- 2.84466 2.87735 2.87806 2.87948 2.90104 Alpha virt. eigenvalues -- 2.90107 2.91921 2.92598 2.93025 2.94308 Alpha virt. eigenvalues -- 2.95821 2.96195 2.96494 2.99050 2.99460 Alpha virt. eigenvalues -- 3.01098 3.01558 3.02021 3.02814 3.04358 Alpha virt. eigenvalues -- 3.05399 3.06729 3.07031 3.07515 3.09831 Alpha virt. eigenvalues -- 3.12668 3.15627 3.16787 3.17821 3.18424 Alpha virt. eigenvalues -- 3.19521 3.20505 3.24718 3.25124 3.26649 Alpha virt. eigenvalues -- 3.27832 3.30959 3.31575 3.32670 3.33085 Alpha virt. eigenvalues -- 3.33099 3.35215 3.36231 3.38646 3.40182 Alpha virt. eigenvalues -- 3.40428 3.41773 3.44787 3.45199 3.46338 Alpha virt. eigenvalues -- 3.47124 3.49672 3.50220 3.55140 3.55153 Alpha virt. eigenvalues -- 3.55511 3.55681 3.58429 3.58853 3.62376 Alpha virt. eigenvalues -- 3.62781 3.66606 3.67329 3.67497 3.69605 Alpha virt. eigenvalues -- 3.75047 3.75075 3.76433 3.76814 3.81278 Alpha virt. eigenvalues -- 3.81657 3.82286 3.90702 3.90944 3.91096 Alpha virt. eigenvalues -- 3.95205 3.95825 3.96639 3.97003 3.97963 Alpha virt. eigenvalues -- 4.00075 4.01521 4.03132 4.03721 4.07667 Alpha virt. eigenvalues -- 4.09033 4.09036 4.14110 4.14158 4.21052 Alpha virt. eigenvalues -- 4.21299 4.24933 4.25760 4.29596 4.37073 Alpha virt. eigenvalues -- 4.42524 4.44080 4.48054 4.48594 4.53604 Alpha virt. eigenvalues -- 4.60478 4.81669 4.83102 4.90582 5.10722 Alpha virt. eigenvalues -- 5.11446 5.15638 5.18504 5.28577 5.28745 Alpha virt. eigenvalues -- 5.46324 5.46461 5.52493 5.52589 5.57487 Alpha virt. eigenvalues -- 5.58767 5.69085 5.69337 5.72533 5.73081 Alpha virt. eigenvalues -- 5.76984 5.77442 5.77844 5.77921 5.79542 Alpha virt. eigenvalues -- 5.81848 5.82352 5.83439 5.83586 5.84087 Alpha virt. eigenvalues -- 5.85809 5.87534 5.90578 5.90726 5.90753 Alpha virt. eigenvalues -- 5.92847 5.92983 5.93359 5.94365 5.95063 Alpha virt. eigenvalues -- 5.99598 6.00017 6.05302 6.05748 6.05925 Alpha virt. eigenvalues -- 6.06641 6.06741 6.13313 6.14395 6.17266 Alpha virt. eigenvalues -- 6.21251 6.23096 6.23635 6.23942 6.26432 Alpha virt. eigenvalues -- 6.27040 6.27935 6.30346 6.30583 6.32309 Alpha virt. eigenvalues -- 6.33600 6.35452 6.35680 6.36671 6.38103 Alpha virt. eigenvalues -- 6.38721 6.39278 6.43329 6.46056 6.46621 Alpha virt. eigenvalues -- 6.47553 6.47976 6.50155 6.51101 6.52394 Alpha virt. eigenvalues -- 6.55428 6.55834 6.59709 6.64696 6.65238 Alpha virt. eigenvalues -- 6.68686 6.68710 6.69652 6.70353 6.75019 Alpha virt. eigenvalues -- 6.75442 6.76631 6.79997 6.80530 6.82684 Alpha virt. eigenvalues -- 6.83172 6.85137 6.87518 6.88087 6.94311 Alpha virt. eigenvalues -- 6.99912 7.01189 7.01849 7.05718 7.06147 Alpha virt. eigenvalues -- 7.08614 7.16527 7.17487 7.22118 7.24478 Alpha virt. eigenvalues -- 7.25689 7.36533 7.37129 7.37376 7.38089 Alpha virt. eigenvalues -- 7.39776 7.40206 7.40282 7.42362 7.43626 Alpha virt. eigenvalues -- 7.43917 7.48339 7.48622 7.48764 7.49871 Alpha virt. eigenvalues -- 7.50160 7.50326 7.50523 7.57267 7.57340 Alpha virt. eigenvalues -- 7.63387 7.66482 7.66586 7.68743 7.72619 Alpha virt. eigenvalues -- 7.73414 7.73984 7.75603 7.78258 7.80152 Alpha virt. eigenvalues -- 7.80256 7.81564 7.82541 7.84974 7.86091 Alpha virt. eigenvalues -- 7.86128 7.95276 7.96451 7.97093 7.98714 Alpha virt. eigenvalues -- 7.98795 7.99378 8.02037 8.03290 8.04184 Alpha virt. eigenvalues -- 8.05450 8.05920 8.07729 8.09493 8.13403 Alpha virt. eigenvalues -- 8.13554 8.14226 8.14663 8.17027 8.18800 Alpha virt. eigenvalues -- 8.19258 8.19283 8.22266 8.22450 8.23673 Alpha virt. eigenvalues -- 8.23777 8.26918 8.33770 8.36491 8.36562 Alpha virt. eigenvalues -- 8.38924 8.39599 8.40388 8.41314 8.41830 Alpha virt. eigenvalues -- 8.44951 8.45751 8.48060 8.48307 8.49534 Alpha virt. eigenvalues -- 8.49660 8.51485 8.51774 8.52169 8.52793 Alpha virt. eigenvalues -- 8.54322 8.57972 8.58917 8.58930 8.60332 Alpha virt. eigenvalues -- 8.60795 8.63813 8.67087 8.67583 8.71048 Alpha virt. eigenvalues -- 8.73408 8.79524 8.85564 8.85841 8.87827 Alpha virt. eigenvalues -- 8.89559 8.89815 8.90664 8.91553 8.91843 Alpha virt. eigenvalues -- 8.93684 8.96793 8.98173 8.98368 9.00737 Alpha virt. eigenvalues -- 9.01988 9.03613 9.05521 9.06054 9.07480 Alpha virt. eigenvalues -- 9.08828 9.13322 9.13625 9.13678 9.16351 Alpha virt. eigenvalues -- 9.17380 9.23290 9.31588 9.42624 9.43895 Alpha virt. eigenvalues -- 9.48859 9.67699 9.73146 9.73426 9.76875 Alpha virt. eigenvalues -- 9.79393 9.79480 9.81261 9.83848 9.84677 Alpha virt. eigenvalues -- 9.85329 9.88414 9.88473 9.88781 9.90482 Alpha virt. eigenvalues -- 9.91162 9.93461 9.94879 9.95243 10.12078 Alpha virt. eigenvalues -- 10.12577 10.13149 10.22530 10.22576 10.26025 Alpha virt. eigenvalues -- 10.27844 10.27865 10.32808 10.40830 10.43026 Alpha virt. eigenvalues -- 10.44810 10.46065 10.58405 10.58596 10.62300 Alpha virt. eigenvalues -- 10.62420 10.68563 10.71191 10.78017 11.01306 Alpha virt. eigenvalues -- 11.35537 11.36155 12.09025 12.29672 12.33107 Alpha virt. eigenvalues -- 12.33834 12.35159 12.35455 12.44324 13.29093 Alpha virt. eigenvalues -- 13.36529 13.36943 24.76572 28.76148 29.05417 Alpha virt. eigenvalues -- 29.09618 29.10168 29.14204 29.18849 38.10136 Alpha virt. eigenvalues -- 84.18524 148.14902 148.15135 148.15836 197.46183 Alpha virt. eigenvalues -- 451.22626 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929331 0.221505 -0.054384 -0.052522 -0.054384 0.237407 2 C 0.221505 4.663255 0.428010 0.434282 0.428010 -0.069246 3 H -0.054384 0.428010 0.636549 -0.022077 -0.012831 -0.003825 4 H -0.052522 0.434282 -0.022077 0.633629 -0.022077 0.002926 5 H -0.054384 0.428010 -0.012831 -0.022077 0.636549 -0.008541 6 C 0.237407 -0.069246 -0.003825 0.002926 -0.008541 4.638153 7 H -0.052994 0.003803 0.001038 0.006739 -0.000465 0.436947 8 H -0.051989 -0.005246 0.002830 0.001150 -0.000037 0.421681 9 H -0.055379 -0.009955 -0.000606 -0.000358 -0.000921 0.423626 10 C 0.237407 -0.069246 -0.008541 0.002926 -0.003825 -0.072313 11 H -0.051989 -0.005246 -0.000037 0.001150 0.002830 -0.008289 12 H -0.052994 0.003803 -0.000465 0.006739 0.001038 0.004253 13 H -0.055379 -0.009955 -0.000921 -0.000358 -0.000606 -0.004559 14 H 0.086128 -0.009746 0.003093 -0.002596 0.003093 -0.009184 15 S -0.050834 0.012088 0.001497 -0.000368 0.001497 0.004096 16 H 0.004388 -0.001081 0.000011 -0.000101 0.000011 0.000181 7 8 9 10 11 12 1 N -0.052994 -0.051989 -0.055379 0.237407 -0.051989 -0.052994 2 C 0.003803 -0.005246 -0.009955 -0.069246 -0.005246 0.003803 3 H 0.001038 0.002830 -0.000606 -0.008541 -0.000037 -0.000465 4 H 0.006739 0.001150 -0.000358 0.002926 0.001150 0.006739 5 H -0.000465 -0.000037 -0.000921 -0.003825 0.002830 0.001038 6 C 0.436947 0.421681 0.423626 -0.072313 -0.008289 0.004253 7 H 0.609661 -0.024032 -0.021076 0.004253 -0.000251 0.007858 8 H -0.024032 0.633539 -0.008187 -0.008289 -0.000939 -0.000251 9 H -0.021076 -0.008187 0.647086 -0.004559 -0.000023 0.001896 10 C 0.004253 -0.008289 -0.004559 4.638153 0.421681 0.436947 11 H -0.000251 -0.000939 -0.000023 0.421681 0.633539 -0.024032 12 H 0.007858 -0.000251 0.001896 0.436947 -0.024032 0.609661 13 H 0.001896 -0.000023 0.001349 0.423626 -0.008187 -0.021076 14 H -0.001653 0.002929 0.001200 -0.009184 0.002929 -0.001653 15 S -0.000132 0.001766 -0.000540 0.004096 0.001766 -0.000132 16 H 0.000069 0.000024 -0.000226 0.000181 0.000024 0.000069 13 14 15 16 1 N -0.055379 0.086128 -0.050834 0.004388 2 C -0.009955 -0.009746 0.012088 -0.001081 3 H -0.000921 0.003093 0.001497 0.000011 4 H -0.000358 -0.002596 -0.000368 -0.000101 5 H -0.000606 0.003093 0.001497 0.000011 6 C -0.004559 -0.009184 0.004096 0.000181 7 H 0.001896 -0.001653 -0.000132 0.000069 8 H -0.000023 0.002929 0.001766 0.000024 9 H 0.001349 0.001200 -0.000540 -0.000226 10 C 0.423626 -0.009184 0.004096 0.000181 11 H -0.008187 0.002929 0.001766 0.000024 12 H -0.021076 -0.001653 -0.000132 0.000069 13 H 0.647086 0.001200 -0.000540 -0.000226 14 H 0.001200 0.496171 0.294156 -0.003682 15 S -0.000540 0.294156 15.658277 0.343795 16 H -0.000226 -0.003682 0.343795 0.600298 Mulliken charges: 1 1 N -0.183319 2 C -0.015036 3 H 0.030659 4 H 0.010916 5 H 0.030659 6 C 0.006687 7 H 0.028339 8 H 0.035073 9 H 0.026674 10 C 0.006687 11 H 0.035073 12 H 0.028339 13 H 0.026674 14 H 0.146798 15 S -0.270487 16 H 0.056266 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183319 2 C 0.057198 6 C 0.096772 10 C 0.096772 15 S -0.067423 APT charges: 1 1 N -0.730170 2 C 0.321505 3 H -0.008980 4 H -0.081526 5 H -0.008980 6 C 0.324905 7 H -0.083437 8 H -0.008323 9 H -0.012622 10 C 0.324905 11 H -0.008323 12 H -0.083437 13 H -0.012622 14 H 0.361695 15 S -0.326766 16 H 0.032175 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730170 2 C 0.222018 6 C 0.220524 10 C 0.220524 15 S 0.067104 Electronic spatial extent (au): = 929.4533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6735 Y= -0.8359 Z= 0.0000 Tot= 2.8011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8855 YY= -39.8651 ZZ= -43.0121 XY= -2.7051 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6313 YY= 3.3892 ZZ= 0.2421 XY= -2.7051 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1590 YYY= -1.7786 ZZZ= 0.0000 XYY= 1.6799 XXY= -8.2577 XXZ= 0.0000 XZZ= -6.1654 YZZ= -0.0078 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8397 YYYY= -220.2555 ZZZZ= -220.1047 XXXY= -48.2027 XXXZ= 0.0000 YYYX= -26.9951 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.4651 XXZZ= -198.1277 YYZZ= -74.0827 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6242 N-N= 2.356422700405D+02 E-N=-1.825772521721D+03 KE= 5.723939776168D+02 Exact polarizability: 90.694 0.783 74.220 0.000 0.000 75.410 Approx polarizability: 117.870 -0.300 106.392 0.000 0.000 103.048 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000007810 -0.002846749 -0.000000001 2 6 -0.000433732 0.000879200 0.000000000 3 1 0.000010992 0.000016159 0.000007004 4 1 -0.000023695 0.000068087 0.000000000 5 1 0.000010992 0.000016158 -0.000007004 6 6 0.000221874 0.001269819 0.000236371 7 1 0.000011772 -0.000213142 -0.000163654 8 1 0.000003127 -0.000218520 0.000206914 9 1 -0.000016201 0.000086325 -0.000306798 10 6 0.000221874 0.001269819 -0.000236370 11 1 0.000003127 -0.000218520 -0.000206914 12 1 0.000011772 -0.000213142 0.000163654 13 1 -0.000016201 0.000086325 0.000306798 14 1 -0.000013414 0.000096588 0.000000000 15 16 -0.000051296 -0.000090784 0.000000000 16 1 0.000066821 0.000012378 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002846749 RMS 0.000521633 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 21 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6527417048 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6416534016 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 -0.000087 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016601350 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68452203D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.75D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.62D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.91D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20067 -10.20061 -10.20058 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93968 Alpha occ. eigenvalues -- -0.72156 -0.72126 -0.71536 -0.60715 -0.48920 Alpha occ. eigenvalues -- -0.48376 -0.48345 -0.41745 -0.40990 -0.40927 Alpha occ. eigenvalues -- -0.38493 -0.37989 -0.37862 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05433 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08302 0.08847 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10614 0.10812 0.11462 0.12243 0.12463 Alpha virt. eigenvalues -- 0.13903 0.14109 0.16267 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17496 0.18314 0.19542 0.19614 0.19753 Alpha virt. eigenvalues -- 0.19828 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23230 0.24273 0.24860 0.25258 0.25610 Alpha virt. eigenvalues -- 0.26193 0.26525 0.26603 0.26640 0.27257 Alpha virt. eigenvalues -- 0.28086 0.28644 0.28725 0.28760 0.29515 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31212 0.32432 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34356 0.34399 0.35680 Alpha virt. eigenvalues -- 0.35799 0.36492 0.36866 0.37174 0.37340 Alpha virt. eigenvalues -- 0.38220 0.38888 0.38894 0.40233 0.41344 Alpha virt. eigenvalues -- 0.42184 0.42989 0.43034 0.44202 0.44654 Alpha virt. eigenvalues -- 0.44801 0.46074 0.46103 0.47096 0.47614 Alpha virt. eigenvalues -- 0.48051 0.48693 0.49198 0.49886 0.49888 Alpha virt. eigenvalues -- 0.50963 0.52642 0.53927 0.54642 0.55566 Alpha virt. eigenvalues -- 0.55780 0.56292 0.56870 0.57601 0.58191 Alpha virt. eigenvalues -- 0.59767 0.59862 0.60202 0.61201 0.63765 Alpha virt. eigenvalues -- 0.64419 0.64639 0.65121 0.67448 0.67575 Alpha virt. eigenvalues -- 0.67955 0.73410 0.73665 0.74549 0.75036 Alpha virt. eigenvalues -- 0.76833 0.78268 0.78685 0.79447 0.81232 Alpha virt. eigenvalues -- 0.81899 0.82920 0.83214 0.84267 0.87191 Alpha virt. eigenvalues -- 0.87711 0.88219 0.88338 0.88903 0.91486 Alpha virt. eigenvalues -- 0.92776 0.93333 0.93378 0.96488 0.97384 Alpha virt. eigenvalues -- 0.99222 0.99312 1.00747 1.01091 1.02729 Alpha virt. eigenvalues -- 1.03026 1.03983 1.04654 1.04829 1.05937 Alpha virt. eigenvalues -- 1.06621 1.08890 1.09457 1.09847 1.10503 Alpha virt. eigenvalues -- 1.11212 1.12302 1.12918 1.12995 1.14226 Alpha virt. eigenvalues -- 1.15964 1.16125 1.17707 1.18744 1.19121 Alpha virt. eigenvalues -- 1.21192 1.23614 1.23751 1.24719 1.24803 Alpha virt. eigenvalues -- 1.25459 1.26047 1.26632 1.29942 1.31675 Alpha virt. eigenvalues -- 1.32258 1.32280 1.32915 1.36155 1.37584 Alpha virt. eigenvalues -- 1.37907 1.38341 1.40563 1.42124 1.44177 Alpha virt. eigenvalues -- 1.44299 1.45689 1.45843 1.47258 1.47945 Alpha virt. eigenvalues -- 1.49405 1.49845 1.50244 1.56899 1.57532 Alpha virt. eigenvalues -- 1.58774 1.59961 1.60985 1.61369 1.65519 Alpha virt. eigenvalues -- 1.66237 1.67803 1.73398 1.75782 1.80059 Alpha virt. eigenvalues -- 1.80402 1.83664 1.84180 1.84488 1.88747 Alpha virt. eigenvalues -- 1.89347 1.89833 1.94994 1.98656 1.99050 Alpha virt. eigenvalues -- 2.00177 2.03425 2.04065 2.04276 2.05703 Alpha virt. eigenvalues -- 2.06759 2.07788 2.09475 2.09930 2.13872 Alpha virt. eigenvalues -- 2.14761 2.14972 2.16218 2.16575 2.17019 Alpha virt. eigenvalues -- 2.17847 2.20406 2.20826 2.22355 2.23583 Alpha virt. eigenvalues -- 2.24207 2.26036 2.26126 2.27475 2.29415 Alpha virt. eigenvalues -- 2.30029 2.31727 2.33496 2.34070 2.34449 Alpha virt. eigenvalues -- 2.37162 2.37911 2.38573 2.40562 2.42909 Alpha virt. eigenvalues -- 2.44029 2.47479 2.48432 2.51315 2.52768 Alpha virt. eigenvalues -- 2.52880 2.54416 2.54614 2.55219 2.56131 Alpha virt. eigenvalues -- 2.56751 2.57449 2.58676 2.60984 2.62243 Alpha virt. eigenvalues -- 2.66722 2.68344 2.68409 2.69337 2.70232 Alpha virt. eigenvalues -- 2.70559 2.71151 2.71294 2.73778 2.76915 Alpha virt. eigenvalues -- 2.77729 2.79551 2.81095 2.82287 2.83596 Alpha virt. eigenvalues -- 2.84478 2.87746 2.87783 2.87975 2.90062 Alpha virt. eigenvalues -- 2.90114 2.91939 2.92606 2.93073 2.94305 Alpha virt. eigenvalues -- 2.95722 2.96197 2.96567 2.99050 2.99442 Alpha virt. eigenvalues -- 3.01103 3.01560 3.02028 3.02801 3.04353 Alpha virt. eigenvalues -- 3.05439 3.06707 3.06950 3.07516 3.09830 Alpha virt. eigenvalues -- 3.12700 3.15595 3.16755 3.17833 3.18435 Alpha virt. eigenvalues -- 3.19494 3.20538 3.24697 3.25127 3.26730 Alpha virt. eigenvalues -- 3.27779 3.30965 3.31579 3.32629 3.33089 Alpha virt. eigenvalues -- 3.33136 3.35243 3.36235 3.38705 3.40093 Alpha virt. eigenvalues -- 3.40412 3.41797 3.44895 3.45171 3.46253 Alpha virt. eigenvalues -- 3.47145 3.49722 3.50215 3.55061 3.55197 Alpha virt. eigenvalues -- 3.55492 3.55703 3.58249 3.59004 3.62457 Alpha virt. eigenvalues -- 3.62718 3.66596 3.67318 3.67485 3.69628 Alpha virt. eigenvalues -- 3.74974 3.75150 3.76424 3.76777 3.81319 Alpha virt. eigenvalues -- 3.81720 3.82218 3.90690 3.90967 3.91083 Alpha virt. eigenvalues -- 3.95241 3.95850 3.96559 3.97042 3.98003 Alpha virt. eigenvalues -- 3.99915 4.01618 4.03047 4.03805 4.07602 Alpha virt. eigenvalues -- 4.09031 4.09057 4.14049 4.14168 4.21038 Alpha virt. eigenvalues -- 4.21407 4.24925 4.25793 4.29461 4.37171 Alpha virt. eigenvalues -- 4.42499 4.44124 4.48040 4.48619 4.53606 Alpha virt. eigenvalues -- 4.60467 4.81688 4.83095 4.90573 5.10825 Alpha virt. eigenvalues -- 5.11359 5.15642 5.18493 5.28546 5.28760 Alpha virt. eigenvalues -- 5.46251 5.46545 5.52433 5.52647 5.57486 Alpha virt. eigenvalues -- 5.58760 5.69116 5.69306 5.72533 5.73111 Alpha virt. eigenvalues -- 5.76929 5.77436 5.77867 5.77902 5.79576 Alpha virt. eigenvalues -- 5.81839 5.82350 5.83430 5.83597 5.84066 Alpha virt. eigenvalues -- 5.85790 5.87535 5.90513 5.90699 5.90854 Alpha virt. eigenvalues -- 5.92837 5.93027 5.93314 5.94366 5.95073 Alpha virt. eigenvalues -- 5.99651 5.99969 6.05272 6.05744 6.06080 Alpha virt. eigenvalues -- 6.06490 6.06747 6.13358 6.14363 6.17230 Alpha virt. eigenvalues -- 6.21288 6.23098 6.23663 6.23911 6.26404 Alpha virt. eigenvalues -- 6.26999 6.28010 6.30274 6.30632 6.32311 Alpha virt. eigenvalues -- 6.33590 6.35448 6.35646 6.36746 6.38195 Alpha virt. eigenvalues -- 6.38684 6.39222 6.43315 6.45963 6.46664 Alpha virt. eigenvalues -- 6.47618 6.47971 6.50207 6.51084 6.52330 Alpha virt. eigenvalues -- 6.55401 6.55849 6.59818 6.64590 6.65319 Alpha virt. eigenvalues -- 6.68551 6.68835 6.69600 6.70378 6.75031 Alpha virt. eigenvalues -- 6.75437 6.76643 6.80015 6.80527 6.82730 Alpha virt. eigenvalues -- 6.83098 6.85127 6.87529 6.88084 6.94226 Alpha virt. eigenvalues -- 6.99943 7.01227 7.01803 7.05742 7.06116 Alpha virt. eigenvalues -- 7.08623 7.16532 7.17501 7.22104 7.24505 Alpha virt. eigenvalues -- 7.25732 7.36511 7.37131 7.37400 7.38106 Alpha virt. eigenvalues -- 7.39776 7.40170 7.40278 7.42394 7.43585 Alpha virt. eigenvalues -- 7.43970 7.48325 7.48471 7.48753 7.49871 Alpha virt. eigenvalues -- 7.50138 7.50434 7.50558 7.57263 7.57355 Alpha virt. eigenvalues -- 7.63411 7.66402 7.66663 7.68745 7.72621 Alpha virt. eigenvalues -- 7.73432 7.73956 7.75610 7.78254 7.80040 Alpha virt. eigenvalues -- 7.80360 7.81586 7.82463 7.85003 7.86012 Alpha virt. eigenvalues -- 7.86207 7.95359 7.96364 7.97046 7.98697 Alpha virt. eigenvalues -- 7.98831 7.99437 8.02052 8.03398 8.04194 Alpha virt. eigenvalues -- 8.05391 8.05814 8.07819 8.09389 8.13468 Alpha virt. eigenvalues -- 8.13565 8.14231 8.14660 8.17048 8.18671 Alpha virt. eigenvalues -- 8.19287 8.19354 8.22255 8.22425 8.23659 Alpha virt. eigenvalues -- 8.23789 8.26928 8.33790 8.36389 8.36652 Alpha virt. eigenvalues -- 8.38930 8.39645 8.40310 8.41336 8.41824 Alpha virt. eigenvalues -- 8.44969 8.45750 8.48034 8.48405 8.49431 Alpha virt. eigenvalues -- 8.49674 8.51442 8.51812 8.52169 8.52797 Alpha virt. eigenvalues -- 8.54325 8.57986 8.58880 8.58939 8.60386 Alpha virt. eigenvalues -- 8.60772 8.63803 8.66966 8.67674 8.71049 Alpha virt. eigenvalues -- 8.73462 8.79466 8.85576 8.85842 8.87873 Alpha virt. eigenvalues -- 8.89580 8.89818 8.90645 8.91511 8.91900 Alpha virt. eigenvalues -- 8.93687 8.96757 8.98152 8.98396 9.00660 Alpha virt. eigenvalues -- 9.01923 9.03652 9.05568 9.06078 9.07404 Alpha virt. eigenvalues -- 9.08936 9.13358 9.13537 9.13671 9.16489 Alpha virt. eigenvalues -- 9.17270 9.23304 9.31591 9.42811 9.43678 Alpha virt. eigenvalues -- 9.48854 9.67725 9.72888 9.73496 9.76996 Alpha virt. eigenvalues -- 9.79358 9.79491 9.81261 9.83838 9.84666 Alpha virt. eigenvalues -- 9.85342 9.88361 9.88499 9.88870 9.90428 Alpha virt. eigenvalues -- 9.91147 9.93501 9.94852 9.95272 10.12119 Alpha virt. eigenvalues -- 10.12593 10.13097 10.22536 10.22587 10.25976 Alpha virt. eigenvalues -- 10.27873 10.27915 10.32785 10.40843 10.42971 Alpha virt. eigenvalues -- 10.44881 10.46001 10.58303 10.58705 10.62238 Alpha virt. eigenvalues -- 10.62503 10.68568 10.71198 10.78011 11.01339 Alpha virt. eigenvalues -- 11.35517 11.36162 12.09023 12.29648 12.33108 Alpha virt. eigenvalues -- 12.33843 12.35109 12.35556 12.44278 13.29094 Alpha virt. eigenvalues -- 13.36591 13.36891 24.76583 28.76146 29.05414 Alpha virt. eigenvalues -- 29.09690 29.10099 29.14187 29.18874 38.10146 Alpha virt. eigenvalues -- 84.18534 148.14882 148.15237 148.15750 197.46194 Alpha virt. eigenvalues -- 451.22641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929261 0.221922 -0.054021 -0.052063 -0.054538 0.237670 2 C 0.221922 4.664008 0.428515 0.434047 0.427266 -0.068775 3 H -0.054021 0.428515 0.635559 -0.022186 -0.012721 -0.003735 4 H -0.052063 0.434047 -0.022186 0.632871 -0.021984 0.003082 5 H -0.054538 0.427266 -0.012721 -0.021984 0.637064 -0.008501 6 C 0.237670 -0.068775 -0.003735 0.003082 -0.008501 4.638338 7 H -0.052842 0.003871 0.001037 0.006690 -0.000478 0.436868 8 H -0.051650 -0.005153 0.002797 0.001164 -0.000037 0.422477 9 H -0.055661 -0.009917 -0.000611 -0.000365 -0.000936 0.422758 10 C 0.236827 -0.069369 -0.008530 0.002975 -0.003719 -0.072655 11 H -0.052085 -0.005410 -0.000038 0.001153 0.002852 -0.008339 12 H -0.053570 0.003732 -0.000468 0.006754 0.001045 0.004112 13 H -0.055656 -0.009997 -0.000918 -0.000350 -0.000611 -0.004701 14 H 0.086214 -0.009809 0.003009 -0.002612 0.003125 -0.009192 15 S -0.050825 0.012164 0.001508 -0.000361 0.001481 0.004075 16 H 0.004382 -0.001070 0.000009 -0.000100 0.000015 0.000185 7 8 9 10 11 12 1 N -0.052842 -0.051650 -0.055661 0.236827 -0.052085 -0.053570 2 C 0.003871 -0.005153 -0.009917 -0.069369 -0.005410 0.003732 3 H 0.001037 0.002797 -0.000611 -0.008530 -0.000038 -0.000468 4 H 0.006690 0.001164 -0.000365 0.002975 0.001153 0.006754 5 H -0.000478 -0.000037 -0.000936 -0.003719 0.002852 0.001045 6 C 0.436868 0.422477 0.422758 -0.072655 -0.008339 0.004112 7 H 0.609396 -0.024134 -0.020950 0.004219 -0.000240 0.007901 8 H -0.024134 0.632399 -0.008168 -0.008278 -0.000928 -0.000246 9 H -0.020950 -0.008168 0.648061 -0.004534 -0.000027 0.001903 10 C 0.004219 -0.008278 -0.004534 4.637080 0.422046 0.437137 11 H -0.000240 -0.000928 -0.000027 0.422046 0.633714 -0.024077 12 H 0.007901 -0.000246 0.001903 0.437137 -0.024077 0.610618 13 H 0.001890 -0.000021 0.001354 0.423605 -0.008311 -0.021056 14 H -0.001652 0.002833 0.001232 -0.009106 0.002957 -0.001631 15 S -0.000134 0.001804 -0.000566 0.004001 0.001788 -0.000134 16 H 0.000069 0.000022 -0.000225 0.000175 0.000022 0.000068 13 14 15 16 1 N -0.055656 0.086214 -0.050825 0.004382 2 C -0.009997 -0.009809 0.012164 -0.001070 3 H -0.000918 0.003009 0.001508 0.000009 4 H -0.000350 -0.002612 -0.000361 -0.000100 5 H -0.000611 0.003125 0.001481 0.000015 6 C -0.004701 -0.009192 0.004075 0.000185 7 H 0.001890 -0.001652 -0.000134 0.000069 8 H -0.000021 0.002833 0.001804 0.000022 9 H 0.001354 0.001232 -0.000566 -0.000225 10 C 0.423605 -0.009106 0.004001 0.000175 11 H -0.008311 0.002957 0.001788 0.000022 12 H -0.021056 -0.001631 -0.000134 0.000068 13 H 0.647782 0.001242 -0.000530 -0.000226 14 H 0.001242 0.496175 0.294047 -0.003659 15 S -0.000530 0.294047 15.658409 0.343837 16 H -0.000226 -0.003659 0.343837 0.600181 Mulliken charges: 1 1 N -0.183364 2 C -0.016026 3 H 0.030795 4 H 0.011285 5 H 0.030678 6 C 0.006332 7 H 0.028487 8 H 0.035120 9 H 0.026653 10 C 0.008126 11 H 0.034922 12 H 0.027913 13 H 0.026504 14 H 0.146825 15 S -0.270565 16 H 0.056314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183364 2 C 0.056732 6 C 0.096593 10 C 0.097465 15 S -0.067426 APT charges: 1 1 N -0.730215 2 C 0.320283 3 H -0.008409 4 H -0.080936 5 H -0.009446 6 C 0.324446 7 H -0.083216 8 H -0.007605 9 H -0.013319 10 C 0.326675 11 H -0.008209 12 H -0.084258 13 H -0.012879 14 H 0.361700 15 S -0.326766 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730215 2 C 0.221493 6 C 0.220306 10 C 0.221328 15 S 0.067089 Electronic spatial extent (au): = 929.4598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6735 Y= -0.8315 Z= 0.0046 Tot= 2.7999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8850 YY= -39.8777 ZZ= -43.0010 XY= -2.7120 XZ= -0.0046 YZ= 0.0109 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6304 YY= 3.3769 ZZ= 0.2536 XY= -2.7120 XZ= -0.0046 YZ= 0.0109 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1564 YYY= -1.7384 ZZZ= 0.0390 XYY= 1.6767 XXY= -8.2629 XXZ= 0.0059 XZZ= -6.1630 YZZ= 0.0039 YYZ= 0.0112 XYZ= 0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8334 YYYY= -220.3639 ZZZZ= -219.9085 XXXY= -48.2664 XXXZ= -0.0294 YYYX= -27.0191 YYYZ= 0.1222 ZZZX= -0.0207 ZZZY= 0.0191 XXYY= -179.4377 XXZZ= -198.1626 YYZZ= -74.1357 XXYZ= -0.0339 YYXZ= -0.0070 ZZXY= -8.6322 N-N= 2.356416534016D+02 E-N=-1.825771152368D+03 KE= 5.723939531703D+02 Exact polarizability: 90.691 0.787 74.234 0.005 -0.013 75.398 Approx polarizability: 117.866 -0.312 106.405 -0.004 -0.015 103.034 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000004001 0.000004387 0.002852574 2 6 -0.000001210 0.000000966 -0.001413527 3 1 -0.000014167 -0.000346016 0.000093221 4 1 0.000002078 0.000000084 0.000311089 5 1 0.000013109 0.000345837 0.000097109 6 6 0.000383779 -0.000232583 -0.001014200 7 1 0.000022210 0.000164200 0.000026107 8 1 -0.000017493 0.000128047 -0.000139275 9 1 -0.000005361 -0.000032954 0.000166531 10 6 -0.000387345 0.000226390 -0.001023096 11 1 0.000017150 -0.000128843 -0.000140107 12 1 -0.000021760 -0.000164583 0.000025818 13 1 0.000005004 0.000035015 0.000166215 14 1 0.000000111 0.000000073 -0.000015344 15 16 -0.000000228 0.000000096 0.000005829 16 1 0.000000121 -0.000000117 0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.002852574 RMS 0.000523507 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 22 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6527417042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6416534010 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 0.000087 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016601350 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68452203D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.75D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.63D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.89D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20067 -10.20061 -10.20058 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93968 Alpha occ. eigenvalues -- -0.72156 -0.72126 -0.71536 -0.60715 -0.48920 Alpha occ. eigenvalues -- -0.48376 -0.48345 -0.41745 -0.40990 -0.40927 Alpha occ. eigenvalues -- -0.38493 -0.37989 -0.37862 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05433 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08302 0.08847 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10614 0.10812 0.11462 0.12243 0.12463 Alpha virt. eigenvalues -- 0.13903 0.14109 0.16267 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17496 0.18314 0.19542 0.19614 0.19753 Alpha virt. eigenvalues -- 0.19828 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23230 0.24273 0.24860 0.25258 0.25610 Alpha virt. eigenvalues -- 0.26193 0.26525 0.26603 0.26640 0.27257 Alpha virt. eigenvalues -- 0.28086 0.28644 0.28725 0.28760 0.29515 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31212 0.32432 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34356 0.34399 0.35680 Alpha virt. eigenvalues -- 0.35799 0.36492 0.36866 0.37174 0.37340 Alpha virt. eigenvalues -- 0.38220 0.38888 0.38894 0.40233 0.41344 Alpha virt. eigenvalues -- 0.42184 0.42989 0.43034 0.44202 0.44654 Alpha virt. eigenvalues -- 0.44801 0.46074 0.46103 0.47096 0.47614 Alpha virt. eigenvalues -- 0.48051 0.48693 0.49198 0.49886 0.49888 Alpha virt. eigenvalues -- 0.50963 0.52642 0.53927 0.54642 0.55566 Alpha virt. eigenvalues -- 0.55780 0.56292 0.56870 0.57601 0.58191 Alpha virt. eigenvalues -- 0.59767 0.59862 0.60202 0.61201 0.63765 Alpha virt. eigenvalues -- 0.64419 0.64639 0.65121 0.67448 0.67575 Alpha virt. eigenvalues -- 0.67955 0.73410 0.73665 0.74549 0.75036 Alpha virt. eigenvalues -- 0.76833 0.78268 0.78685 0.79447 0.81232 Alpha virt. eigenvalues -- 0.81899 0.82920 0.83214 0.84267 0.87191 Alpha virt. eigenvalues -- 0.87711 0.88219 0.88338 0.88903 0.91486 Alpha virt. eigenvalues -- 0.92776 0.93333 0.93378 0.96488 0.97384 Alpha virt. eigenvalues -- 0.99222 0.99312 1.00747 1.01091 1.02729 Alpha virt. eigenvalues -- 1.03026 1.03983 1.04654 1.04829 1.05937 Alpha virt. eigenvalues -- 1.06621 1.08890 1.09457 1.09847 1.10503 Alpha virt. eigenvalues -- 1.11212 1.12302 1.12918 1.12995 1.14226 Alpha virt. eigenvalues -- 1.15964 1.16125 1.17707 1.18744 1.19121 Alpha virt. eigenvalues -- 1.21192 1.23614 1.23751 1.24719 1.24803 Alpha virt. eigenvalues -- 1.25459 1.26047 1.26632 1.29942 1.31675 Alpha virt. eigenvalues -- 1.32258 1.32280 1.32915 1.36155 1.37584 Alpha virt. eigenvalues -- 1.37907 1.38341 1.40563 1.42124 1.44177 Alpha virt. eigenvalues -- 1.44299 1.45689 1.45843 1.47258 1.47945 Alpha virt. eigenvalues -- 1.49405 1.49845 1.50244 1.56899 1.57532 Alpha virt. eigenvalues -- 1.58774 1.59961 1.60985 1.61369 1.65519 Alpha virt. eigenvalues -- 1.66237 1.67803 1.73398 1.75782 1.80059 Alpha virt. eigenvalues -- 1.80402 1.83664 1.84180 1.84488 1.88747 Alpha virt. eigenvalues -- 1.89347 1.89833 1.94994 1.98656 1.99050 Alpha virt. eigenvalues -- 2.00177 2.03425 2.04065 2.04276 2.05703 Alpha virt. eigenvalues -- 2.06759 2.07788 2.09475 2.09930 2.13872 Alpha virt. eigenvalues -- 2.14761 2.14972 2.16218 2.16575 2.17019 Alpha virt. eigenvalues -- 2.17847 2.20406 2.20826 2.22355 2.23583 Alpha virt. eigenvalues -- 2.24207 2.26036 2.26126 2.27475 2.29415 Alpha virt. eigenvalues -- 2.30029 2.31727 2.33496 2.34070 2.34449 Alpha virt. eigenvalues -- 2.37162 2.37911 2.38573 2.40562 2.42909 Alpha virt. eigenvalues -- 2.44029 2.47479 2.48432 2.51315 2.52768 Alpha virt. eigenvalues -- 2.52880 2.54416 2.54614 2.55219 2.56131 Alpha virt. eigenvalues -- 2.56751 2.57449 2.58676 2.60984 2.62243 Alpha virt. eigenvalues -- 2.66722 2.68344 2.68409 2.69337 2.70232 Alpha virt. eigenvalues -- 2.70559 2.71151 2.71294 2.73778 2.76915 Alpha virt. eigenvalues -- 2.77729 2.79551 2.81095 2.82287 2.83596 Alpha virt. eigenvalues -- 2.84478 2.87746 2.87783 2.87975 2.90062 Alpha virt. eigenvalues -- 2.90114 2.91939 2.92606 2.93073 2.94305 Alpha virt. eigenvalues -- 2.95722 2.96197 2.96567 2.99050 2.99442 Alpha virt. eigenvalues -- 3.01103 3.01560 3.02028 3.02801 3.04353 Alpha virt. eigenvalues -- 3.05439 3.06707 3.06950 3.07516 3.09830 Alpha virt. eigenvalues -- 3.12700 3.15595 3.16755 3.17833 3.18435 Alpha virt. eigenvalues -- 3.19494 3.20538 3.24697 3.25127 3.26730 Alpha virt. eigenvalues -- 3.27779 3.30965 3.31579 3.32629 3.33089 Alpha virt. eigenvalues -- 3.33136 3.35243 3.36235 3.38705 3.40093 Alpha virt. eigenvalues -- 3.40412 3.41797 3.44895 3.45171 3.46253 Alpha virt. eigenvalues -- 3.47145 3.49722 3.50215 3.55061 3.55197 Alpha virt. eigenvalues -- 3.55492 3.55703 3.58249 3.59004 3.62457 Alpha virt. eigenvalues -- 3.62718 3.66596 3.67318 3.67485 3.69628 Alpha virt. eigenvalues -- 3.74974 3.75150 3.76424 3.76777 3.81319 Alpha virt. eigenvalues -- 3.81720 3.82218 3.90690 3.90967 3.91083 Alpha virt. eigenvalues -- 3.95241 3.95850 3.96559 3.97042 3.98003 Alpha virt. eigenvalues -- 3.99915 4.01618 4.03047 4.03805 4.07602 Alpha virt. eigenvalues -- 4.09031 4.09057 4.14049 4.14168 4.21038 Alpha virt. eigenvalues -- 4.21407 4.24925 4.25793 4.29461 4.37171 Alpha virt. eigenvalues -- 4.42499 4.44124 4.48040 4.48619 4.53606 Alpha virt. eigenvalues -- 4.60467 4.81688 4.83095 4.90573 5.10825 Alpha virt. eigenvalues -- 5.11359 5.15642 5.18493 5.28546 5.28760 Alpha virt. eigenvalues -- 5.46251 5.46545 5.52433 5.52647 5.57486 Alpha virt. eigenvalues -- 5.58760 5.69116 5.69306 5.72533 5.73111 Alpha virt. eigenvalues -- 5.76929 5.77436 5.77867 5.77902 5.79576 Alpha virt. eigenvalues -- 5.81839 5.82350 5.83430 5.83597 5.84066 Alpha virt. eigenvalues -- 5.85790 5.87535 5.90513 5.90699 5.90854 Alpha virt. eigenvalues -- 5.92837 5.93027 5.93314 5.94366 5.95073 Alpha virt. eigenvalues -- 5.99651 5.99969 6.05272 6.05744 6.06080 Alpha virt. eigenvalues -- 6.06490 6.06747 6.13358 6.14363 6.17230 Alpha virt. eigenvalues -- 6.21288 6.23098 6.23663 6.23911 6.26404 Alpha virt. eigenvalues -- 6.26999 6.28010 6.30274 6.30632 6.32311 Alpha virt. eigenvalues -- 6.33590 6.35448 6.35646 6.36746 6.38195 Alpha virt. eigenvalues -- 6.38684 6.39222 6.43315 6.45963 6.46664 Alpha virt. eigenvalues -- 6.47618 6.47971 6.50207 6.51084 6.52330 Alpha virt. eigenvalues -- 6.55401 6.55849 6.59818 6.64590 6.65319 Alpha virt. eigenvalues -- 6.68551 6.68835 6.69600 6.70378 6.75031 Alpha virt. eigenvalues -- 6.75437 6.76643 6.80015 6.80527 6.82730 Alpha virt. eigenvalues -- 6.83098 6.85127 6.87529 6.88084 6.94226 Alpha virt. eigenvalues -- 6.99943 7.01227 7.01803 7.05742 7.06116 Alpha virt. eigenvalues -- 7.08623 7.16532 7.17501 7.22104 7.24505 Alpha virt. eigenvalues -- 7.25732 7.36511 7.37131 7.37400 7.38106 Alpha virt. eigenvalues -- 7.39776 7.40170 7.40278 7.42394 7.43585 Alpha virt. eigenvalues -- 7.43970 7.48325 7.48471 7.48753 7.49871 Alpha virt. eigenvalues -- 7.50138 7.50434 7.50558 7.57263 7.57355 Alpha virt. eigenvalues -- 7.63411 7.66402 7.66663 7.68745 7.72621 Alpha virt. eigenvalues -- 7.73432 7.73956 7.75610 7.78254 7.80040 Alpha virt. eigenvalues -- 7.80360 7.81586 7.82463 7.85003 7.86012 Alpha virt. eigenvalues -- 7.86207 7.95359 7.96364 7.97046 7.98697 Alpha virt. eigenvalues -- 7.98831 7.99437 8.02052 8.03398 8.04194 Alpha virt. eigenvalues -- 8.05391 8.05814 8.07819 8.09389 8.13468 Alpha virt. eigenvalues -- 8.13565 8.14231 8.14660 8.17048 8.18671 Alpha virt. eigenvalues -- 8.19287 8.19354 8.22255 8.22425 8.23659 Alpha virt. eigenvalues -- 8.23789 8.26928 8.33790 8.36389 8.36652 Alpha virt. eigenvalues -- 8.38930 8.39645 8.40310 8.41336 8.41824 Alpha virt. eigenvalues -- 8.44969 8.45750 8.48034 8.48405 8.49431 Alpha virt. eigenvalues -- 8.49674 8.51442 8.51812 8.52169 8.52797 Alpha virt. eigenvalues -- 8.54325 8.57986 8.58880 8.58939 8.60386 Alpha virt. eigenvalues -- 8.60772 8.63803 8.66966 8.67674 8.71049 Alpha virt. eigenvalues -- 8.73462 8.79466 8.85576 8.85842 8.87873 Alpha virt. eigenvalues -- 8.89580 8.89818 8.90645 8.91511 8.91900 Alpha virt. eigenvalues -- 8.93687 8.96757 8.98152 8.98396 9.00660 Alpha virt. eigenvalues -- 9.01923 9.03652 9.05568 9.06078 9.07404 Alpha virt. eigenvalues -- 9.08936 9.13358 9.13537 9.13671 9.16489 Alpha virt. eigenvalues -- 9.17270 9.23304 9.31591 9.42811 9.43678 Alpha virt. eigenvalues -- 9.48854 9.67725 9.72888 9.73496 9.76996 Alpha virt. eigenvalues -- 9.79358 9.79491 9.81261 9.83838 9.84666 Alpha virt. eigenvalues -- 9.85342 9.88361 9.88499 9.88870 9.90428 Alpha virt. eigenvalues -- 9.91147 9.93501 9.94852 9.95272 10.12119 Alpha virt. eigenvalues -- 10.12593 10.13097 10.22536 10.22587 10.25976 Alpha virt. eigenvalues -- 10.27873 10.27915 10.32785 10.40843 10.42971 Alpha virt. eigenvalues -- 10.44881 10.46001 10.58303 10.58705 10.62238 Alpha virt. eigenvalues -- 10.62503 10.68568 10.71198 10.78011 11.01339 Alpha virt. eigenvalues -- 11.35517 11.36162 12.09023 12.29648 12.33108 Alpha virt. eigenvalues -- 12.33843 12.35109 12.35556 12.44278 13.29094 Alpha virt. eigenvalues -- 13.36591 13.36891 24.76583 28.76146 29.05414 Alpha virt. eigenvalues -- 29.09690 29.10099 29.14187 29.18874 38.10146 Alpha virt. eigenvalues -- 84.18534 148.14882 148.15237 148.15750 197.46194 Alpha virt. eigenvalues -- 451.22641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929261 0.221922 -0.054538 -0.052063 -0.054021 0.236827 2 C 0.221922 4.664008 0.427266 0.434047 0.428515 -0.069369 3 H -0.054538 0.427266 0.637064 -0.021984 -0.012721 -0.003719 4 H -0.052063 0.434047 -0.021984 0.632871 -0.022186 0.002975 5 H -0.054021 0.428515 -0.012721 -0.022186 0.635559 -0.008530 6 C 0.236827 -0.069369 -0.003719 0.002975 -0.008530 4.637080 7 H -0.053570 0.003732 0.001045 0.006754 -0.000468 0.437137 8 H -0.052085 -0.005410 0.002852 0.001153 -0.000038 0.422046 9 H -0.055656 -0.009997 -0.000611 -0.000350 -0.000918 0.423605 10 C 0.237670 -0.068775 -0.008501 0.003082 -0.003735 -0.072655 11 H -0.051650 -0.005153 -0.000037 0.001164 0.002797 -0.008278 12 H -0.052842 0.003871 -0.000478 0.006690 0.001037 0.004219 13 H -0.055661 -0.009917 -0.000936 -0.000365 -0.000611 -0.004534 14 H 0.086214 -0.009809 0.003125 -0.002612 0.003009 -0.009106 15 S -0.050825 0.012164 0.001481 -0.000361 0.001508 0.004001 16 H 0.004382 -0.001070 0.000015 -0.000100 0.000009 0.000175 7 8 9 10 11 12 1 N -0.053570 -0.052085 -0.055656 0.237670 -0.051650 -0.052842 2 C 0.003732 -0.005410 -0.009997 -0.068775 -0.005153 0.003871 3 H 0.001045 0.002852 -0.000611 -0.008501 -0.000037 -0.000478 4 H 0.006754 0.001153 -0.000350 0.003082 0.001164 0.006690 5 H -0.000468 -0.000038 -0.000918 -0.003735 0.002797 0.001037 6 C 0.437137 0.422046 0.423605 -0.072655 -0.008278 0.004219 7 H 0.610618 -0.024077 -0.021056 0.004112 -0.000246 0.007901 8 H -0.024077 0.633714 -0.008311 -0.008339 -0.000928 -0.000240 9 H -0.021056 -0.008311 0.647782 -0.004701 -0.000021 0.001890 10 C 0.004112 -0.008339 -0.004701 4.638338 0.422477 0.436868 11 H -0.000246 -0.000928 -0.000021 0.422477 0.632399 -0.024134 12 H 0.007901 -0.000240 0.001890 0.436868 -0.024134 0.609396 13 H 0.001903 -0.000027 0.001354 0.422758 -0.008168 -0.020950 14 H -0.001631 0.002957 0.001242 -0.009192 0.002833 -0.001652 15 S -0.000134 0.001788 -0.000530 0.004075 0.001804 -0.000134 16 H 0.000068 0.000022 -0.000226 0.000185 0.000022 0.000069 13 14 15 16 1 N -0.055661 0.086214 -0.050825 0.004382 2 C -0.009917 -0.009809 0.012164 -0.001070 3 H -0.000936 0.003125 0.001481 0.000015 4 H -0.000365 -0.002612 -0.000361 -0.000100 5 H -0.000611 0.003009 0.001508 0.000009 6 C -0.004534 -0.009106 0.004001 0.000175 7 H 0.001903 -0.001631 -0.000134 0.000068 8 H -0.000027 0.002957 0.001788 0.000022 9 H 0.001354 0.001242 -0.000530 -0.000226 10 C 0.422758 -0.009192 0.004075 0.000185 11 H -0.008168 0.002833 0.001804 0.000022 12 H -0.020950 -0.001652 -0.000134 0.000069 13 H 0.648061 0.001232 -0.000566 -0.000225 14 H 0.001232 0.496175 0.294047 -0.003659 15 S -0.000566 0.294047 15.658409 0.343837 16 H -0.000225 -0.003659 0.343837 0.600181 Mulliken charges: 1 1 N -0.183364 2 C -0.016026 3 H 0.030678 4 H 0.011285 5 H 0.030795 6 C 0.008126 7 H 0.027913 8 H 0.034922 9 H 0.026504 10 C 0.006332 11 H 0.035120 12 H 0.028487 13 H 0.026653 14 H 0.146825 15 S -0.270565 16 H 0.056314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183364 2 C 0.056732 6 C 0.097465 10 C 0.096593 15 S -0.067426 APT charges: 1 1 N -0.730215 2 C 0.320283 3 H -0.009446 4 H -0.080936 5 H -0.008409 6 C 0.326675 7 H -0.084258 8 H -0.008209 9 H -0.012879 10 C 0.324446 11 H -0.007605 12 H -0.083216 13 H -0.013319 14 H 0.361700 15 S -0.326766 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730215 2 C 0.221493 6 C 0.221328 10 C 0.220306 15 S 0.067089 Electronic spatial extent (au): = 929.4598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6735 Y= -0.8315 Z= -0.0046 Tot= 2.7999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8850 YY= -39.8777 ZZ= -43.0010 XY= -2.7120 XZ= 0.0046 YZ= -0.0109 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6304 YY= 3.3769 ZZ= 0.2536 XY= -2.7120 XZ= 0.0046 YZ= -0.0109 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1564 YYY= -1.7384 ZZZ= -0.0390 XYY= 1.6767 XXY= -8.2629 XXZ= -0.0059 XZZ= -6.1630 YZZ= 0.0039 YYZ= -0.0112 XYZ= -0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8334 YYYY= -220.3639 ZZZZ= -219.9085 XXXY= -48.2664 XXXZ= 0.0294 YYYX= -27.0191 YYYZ= -0.1222 ZZZX= 0.0207 ZZZY= -0.0191 XXYY= -179.4377 XXZZ= -198.1626 YYZZ= -74.1357 XXYZ= 0.0339 YYXZ= 0.0070 ZZXY= -8.6322 N-N= 2.356416534010D+02 E-N=-1.825771152366D+03 KE= 5.723939531701D+02 Exact polarizability: 90.691 0.787 74.234 -0.005 0.013 75.398 Approx polarizability: 117.866 -0.312 106.405 0.004 0.015 103.034 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000004001 0.000004389 -0.002852574 2 6 -0.000001209 0.000000966 0.001413527 3 1 0.000013109 0.000345837 -0.000097109 4 1 0.000002078 0.000000083 -0.000311089 5 1 -0.000014167 -0.000346016 -0.000093221 6 6 -0.000387345 0.000226390 0.001023096 7 1 -0.000021760 -0.000164583 -0.000025818 8 1 0.000017150 -0.000128843 0.000140107 9 1 0.000005004 0.000035015 -0.000166215 10 6 0.000383779 -0.000232584 0.001014201 11 1 -0.000017493 0.000128048 0.000139275 12 1 0.000022210 0.000164200 -0.000026107 13 1 -0.000005361 -0.000032954 -0.000166531 14 1 0.000000111 0.000000073 0.000015344 15 16 -0.000000228 0.000000096 -0.000005829 16 1 0.000000121 -0.000000117 -0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.002852574 RMS 0.000523507 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 22 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6525019498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6414139458 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.43D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= -0.000002 0.000298 0.000000 Rot= 1.000000 0.000000 0.000000 0.000019 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016598687 A.U. after 6 cycles NFock= 6 Conv=0.72D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68517198D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.37D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.57D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.55D-04 4.61D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.54D-06 2.38D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.66D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.65D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.90D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20068 -10.20068 -10.20050 Alpha occ. eigenvalues -- -7.91268 -5.87552 -5.87245 -5.86775 -0.93968 Alpha occ. eigenvalues -- -0.72144 -0.72139 -0.71536 -0.60716 -0.48918 Alpha occ. eigenvalues -- -0.48385 -0.48337 -0.41748 -0.41005 -0.40909 Alpha occ. eigenvalues -- -0.38491 -0.37950 -0.37902 -0.34592 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01024 0.01498 0.01704 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04409 0.04798 0.05432 0.05913 Alpha virt. eigenvalues -- 0.06218 0.08303 0.08850 0.08927 0.10092 Alpha virt. eigenvalues -- 0.10620 0.10809 0.11463 0.12244 0.12466 Alpha virt. eigenvalues -- 0.13902 0.14100 0.16269 0.16641 0.16937 Alpha virt. eigenvalues -- 0.17496 0.18312 0.19542 0.19615 0.19755 Alpha virt. eigenvalues -- 0.19826 0.20377 0.20976 0.22001 0.22757 Alpha virt. eigenvalues -- 0.23225 0.24269 0.24865 0.25264 0.25608 Alpha virt. eigenvalues -- 0.26192 0.26532 0.26618 0.26636 0.27255 Alpha virt. eigenvalues -- 0.28086 0.28644 0.28731 0.28760 0.29496 Alpha virt. eigenvalues -- 0.29685 0.30082 0.31214 0.32436 0.32910 Alpha virt. eigenvalues -- 0.33403 0.33634 0.34365 0.34372 0.35682 Alpha virt. eigenvalues -- 0.35792 0.36506 0.36866 0.37162 0.37333 Alpha virt. eigenvalues -- 0.38228 0.38882 0.38890 0.40255 0.41329 Alpha virt. eigenvalues -- 0.42183 0.42989 0.43034 0.44215 0.44649 Alpha virt. eigenvalues -- 0.44799 0.46075 0.46130 0.47056 0.47651 Alpha virt. eigenvalues -- 0.48058 0.48724 0.49204 0.49861 0.49877 Alpha virt. eigenvalues -- 0.50971 0.52624 0.53917 0.54676 0.55568 Alpha virt. eigenvalues -- 0.55781 0.56285 0.56852 0.57593 0.58180 Alpha virt. eigenvalues -- 0.59798 0.59858 0.60200 0.61222 0.63766 Alpha virt. eigenvalues -- 0.64386 0.64668 0.65091 0.67464 0.67590 Alpha virt. eigenvalues -- 0.67946 0.73395 0.73652 0.74560 0.75023 Alpha virt. eigenvalues -- 0.76843 0.78260 0.78682 0.79451 0.81218 Alpha virt. eigenvalues -- 0.81903 0.82931 0.83223 0.84291 0.87176 Alpha virt. eigenvalues -- 0.87705 0.88198 0.88357 0.88905 0.91488 Alpha virt. eigenvalues -- 0.92791 0.93330 0.93378 0.96466 0.97420 Alpha virt. eigenvalues -- 0.99193 0.99312 1.00770 1.01057 1.02714 Alpha virt. eigenvalues -- 1.03043 1.03994 1.04642 1.04849 1.05929 Alpha virt. eigenvalues -- 1.06647 1.08883 1.09465 1.09818 1.10495 Alpha virt. eigenvalues -- 1.11265 1.12267 1.12942 1.13013 1.14199 Alpha virt. eigenvalues -- 1.15969 1.16102 1.17712 1.18750 1.19129 Alpha virt. eigenvalues -- 1.21208 1.23531 1.23770 1.24712 1.24736 Alpha virt. eigenvalues -- 1.25511 1.26011 1.26634 1.30002 1.31669 Alpha virt. eigenvalues -- 1.32267 1.32275 1.32938 1.36147 1.37580 Alpha virt. eigenvalues -- 1.37932 1.38291 1.40530 1.42125 1.44240 Alpha virt. eigenvalues -- 1.44304 1.45621 1.45889 1.47181 1.48000 Alpha virt. eigenvalues -- 1.49360 1.49793 1.50319 1.56933 1.57514 Alpha virt. eigenvalues -- 1.58835 1.59977 1.60938 1.61375 1.65493 Alpha virt. eigenvalues -- 1.66264 1.67782 1.73427 1.75764 1.80021 Alpha virt. eigenvalues -- 1.80430 1.83679 1.84164 1.84494 1.88784 Alpha virt. eigenvalues -- 1.89370 1.89780 1.94998 1.98599 1.99146 Alpha virt. eigenvalues -- 2.00156 2.03414 2.04086 2.04273 2.05687 Alpha virt. eigenvalues -- 2.06756 2.07741 2.09479 2.09959 2.13849 Alpha virt. eigenvalues -- 2.14856 2.14863 2.16218 2.16575 2.17013 Alpha virt. eigenvalues -- 2.17842 2.20406 2.20837 2.22332 2.23548 Alpha virt. eigenvalues -- 2.24161 2.26113 2.26140 2.27487 2.29443 Alpha virt. eigenvalues -- 2.29947 2.31798 2.33476 2.34078 2.34404 Alpha virt. eigenvalues -- 2.37194 2.37891 2.38568 2.40538 2.42910 Alpha virt. eigenvalues -- 2.44024 2.47506 2.48443 2.51305 2.52801 Alpha virt. eigenvalues -- 2.52875 2.54431 2.54659 2.55203 2.56090 Alpha virt. eigenvalues -- 2.56750 2.57492 2.58629 2.61008 2.62170 Alpha virt. eigenvalues -- 2.66761 2.68343 2.68464 2.69403 2.70231 Alpha virt. eigenvalues -- 2.70544 2.71138 2.71244 2.73747 2.76945 Alpha virt. eigenvalues -- 2.77688 2.79519 2.81159 2.82273 2.83654 Alpha virt. eigenvalues -- 2.84350 2.87654 2.87903 2.87945 2.90045 Alpha virt. eigenvalues -- 2.90050 2.91905 2.92706 2.93005 2.94310 Alpha virt. eigenvalues -- 2.95631 2.96170 2.96670 2.99064 2.99483 Alpha virt. eigenvalues -- 3.01008 3.01723 3.02131 3.02700 3.04355 Alpha virt. eigenvalues -- 3.05383 3.06772 3.06889 3.07508 3.09804 Alpha virt. eigenvalues -- 3.12662 3.15591 3.16832 3.17846 3.18471 Alpha virt. eigenvalues -- 3.19415 3.20578 3.24663 3.25110 3.26691 Alpha virt. eigenvalues -- 3.27698 3.30944 3.31573 3.32654 3.33145 Alpha virt. eigenvalues -- 3.33175 3.35354 3.36231 3.38510 3.40202 Alpha virt. eigenvalues -- 3.40460 3.41685 3.44966 3.45289 3.46063 Alpha virt. eigenvalues -- 3.47199 3.49823 3.50155 3.55038 3.55123 Alpha virt. eigenvalues -- 3.55479 3.55682 3.58380 3.58957 3.62464 Alpha virt. eigenvalues -- 3.62727 3.66601 3.67301 3.67511 3.69637 Alpha virt. eigenvalues -- 3.74998 3.75030 3.76402 3.76894 3.81341 Alpha virt. eigenvalues -- 3.81756 3.82150 3.90644 3.90852 3.91220 Alpha virt. eigenvalues -- 3.95388 3.95865 3.96531 3.96978 3.97966 Alpha virt. eigenvalues -- 4.00130 4.01519 4.02997 4.03774 4.07566 Alpha virt. eigenvalues -- 4.09034 4.09046 4.14037 4.14150 4.21122 Alpha virt. eigenvalues -- 4.21392 4.24914 4.25770 4.29520 4.37119 Alpha virt. eigenvalues -- 4.42500 4.44135 4.48107 4.48584 4.53592 Alpha virt. eigenvalues -- 4.60465 4.81611 4.83147 4.90578 5.10731 Alpha virt. eigenvalues -- 5.11441 5.15631 5.18512 5.28570 5.28725 Alpha virt. eigenvalues -- 5.46304 5.46481 5.52369 5.52703 5.57489 Alpha virt. eigenvalues -- 5.58753 5.69177 5.69240 5.72531 5.73122 Alpha virt. eigenvalues -- 5.76895 5.77536 5.77762 5.77903 5.79578 Alpha virt. eigenvalues -- 5.81838 5.82358 5.83439 5.83578 5.84098 Alpha virt. eigenvalues -- 5.85796 5.87547 5.90560 5.90713 5.90763 Alpha virt. eigenvalues -- 5.92968 5.92985 5.93234 5.94372 5.95074 Alpha virt. eigenvalues -- 5.99654 5.99954 6.05349 6.05692 6.06043 Alpha virt. eigenvalues -- 6.06578 6.06665 6.13144 6.14651 6.17126 Alpha virt. eigenvalues -- 6.21288 6.23061 6.23766 6.23816 6.26428 Alpha virt. eigenvalues -- 6.27056 6.27908 6.30425 6.30512 6.32313 Alpha virt. eigenvalues -- 6.33653 6.35275 6.35796 6.36718 6.38145 Alpha virt. eigenvalues -- 6.38708 6.39240 6.43347 6.45992 6.46596 Alpha virt. eigenvalues -- 6.47666 6.47852 6.50245 6.51099 6.52344 Alpha virt. eigenvalues -- 6.55409 6.55854 6.59778 6.64736 6.65251 Alpha virt. eigenvalues -- 6.68473 6.68891 6.69497 6.70515 6.75040 Alpha virt. eigenvalues -- 6.75353 6.76685 6.80024 6.80531 6.82664 Alpha virt. eigenvalues -- 6.83141 6.85129 6.87523 6.88086 6.94267 Alpha virt. eigenvalues -- 6.99941 7.01113 7.01846 7.05594 7.06155 Alpha virt. eigenvalues -- 7.08813 7.16425 7.17514 7.22053 7.24504 Alpha virt. eigenvalues -- 7.25817 7.36545 7.36981 7.37291 7.38270 Alpha virt. eigenvalues -- 7.39873 7.40065 7.40366 7.42328 7.43361 Alpha virt. eigenvalues -- 7.44103 7.48334 7.48613 7.48764 7.49784 Alpha virt. eigenvalues -- 7.50277 7.50336 7.50492 7.57224 7.57395 Alpha virt. eigenvalues -- 7.63431 7.66447 7.66570 7.68767 7.72589 Alpha virt. eigenvalues -- 7.73501 7.73942 7.75586 7.78232 7.79909 Alpha virt. eigenvalues -- 7.80546 7.81608 7.82466 7.84812 7.86228 Alpha virt. eigenvalues -- 7.86230 7.95285 7.96434 7.97000 7.98745 Alpha virt. eigenvalues -- 7.98780 7.99422 8.02052 8.03626 8.04246 Alpha virt. eigenvalues -- 8.05419 8.05586 8.07642 8.09431 8.13488 Alpha virt. eigenvalues -- 8.13559 8.14282 8.14637 8.16952 8.18566 Alpha virt. eigenvalues -- 8.19146 8.19379 8.22280 8.22661 8.23709 Alpha virt. eigenvalues -- 8.23784 8.26909 8.33806 8.36497 8.36515 Alpha virt. eigenvalues -- 8.38932 8.39549 8.40417 8.41343 8.41816 Alpha virt. eigenvalues -- 8.45033 8.45678 8.48041 8.48300 8.49542 Alpha virt. eigenvalues -- 8.49645 8.51440 8.51861 8.52172 8.52782 Alpha virt. eigenvalues -- 8.54344 8.57969 8.58905 8.58910 8.60572 Alpha virt. eigenvalues -- 8.60580 8.63820 8.66950 8.67657 8.71051 Alpha virt. eigenvalues -- 8.73376 8.79563 8.85689 8.85850 8.87967 Alpha virt. eigenvalues -- 8.89630 8.89752 8.90726 8.91178 8.91822 Alpha virt. eigenvalues -- 8.93614 8.96880 8.98165 8.98449 9.00421 Alpha virt. eigenvalues -- 9.02173 9.03808 9.05482 9.06096 9.07411 Alpha virt. eigenvalues -- 9.08663 9.13298 9.13561 9.13633 9.16595 Alpha virt. eigenvalues -- 9.17304 9.23285 9.31588 9.42922 9.43611 Alpha virt. eigenvalues -- 9.48836 9.67708 9.73144 9.73432 9.76671 Alpha virt. eigenvalues -- 9.78913 9.79756 9.81335 9.83986 9.84843 Alpha virt. eigenvalues -- 9.85422 9.87964 9.88427 9.89220 9.90661 Alpha virt. eigenvalues -- 9.90943 9.93179 9.94660 9.95757 10.11936 Alpha virt. eigenvalues -- 10.12618 10.13236 10.22281 10.22799 10.26066 Alpha virt. eigenvalues -- 10.27756 10.28020 10.32753 10.40858 10.42933 Alpha virt. eigenvalues -- 10.45014 10.45906 10.58368 10.58639 10.62328 Alpha virt. eigenvalues -- 10.62396 10.68563 10.71207 10.78002 11.01358 Alpha virt. eigenvalues -- 11.35763 11.35898 12.09030 12.29472 12.33268 Alpha virt. eigenvalues -- 12.33791 12.35251 12.35483 12.44310 13.29054 Alpha virt. eigenvalues -- 13.36619 13.36878 24.76583 28.76144 29.05416 Alpha virt. eigenvalues -- 29.09804 29.09977 29.14189 29.18879 38.10149 Alpha virt. eigenvalues -- 84.18534 148.14910 148.15338 148.15617 197.46198 Alpha virt. eigenvalues -- 451.22643 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929139 0.224686 -0.054077 -0.052083 -0.054077 0.235929 2 C 0.224686 4.660463 0.427702 0.434014 0.427702 -0.069110 3 H -0.054077 0.427702 0.637279 -0.021945 -0.012763 -0.003647 4 H -0.052083 0.434014 -0.021945 0.633432 -0.021945 0.003099 5 H -0.054077 0.427702 -0.012763 -0.021945 0.637279 -0.008412 6 C 0.235929 -0.069110 -0.003647 0.003099 -0.008412 4.639573 7 H -0.053241 0.003653 0.001012 0.006659 -0.000487 0.437027 8 H -0.051908 -0.005235 0.002829 0.001154 -0.000039 0.422482 9 H -0.055867 -0.010083 -0.000608 -0.000366 -0.000927 0.423180 10 C 0.235929 -0.069110 -0.008412 0.003099 -0.003647 -0.072421 11 H -0.051908 -0.005235 -0.000039 0.001154 0.002829 -0.008254 12 H -0.053241 0.003653 -0.000487 0.006659 0.001012 0.004226 13 H -0.055867 -0.010083 -0.000927 -0.000366 -0.000608 -0.004739 14 H 0.086139 -0.009668 0.003024 -0.002632 0.003024 -0.009171 15 S -0.050766 0.012164 0.001512 -0.000339 0.001512 0.004063 16 H 0.004387 -0.001070 0.000012 -0.000100 0.000012 0.000183 7 8 9 10 11 12 1 N -0.053241 -0.051908 -0.055867 0.235929 -0.051908 -0.053241 2 C 0.003653 -0.005235 -0.010083 -0.069110 -0.005235 0.003653 3 H 0.001012 0.002829 -0.000608 -0.008412 -0.000039 -0.000487 4 H 0.006659 0.001154 -0.000366 0.003099 0.001154 0.006659 5 H -0.000487 -0.000039 -0.000927 -0.003647 0.002829 0.001012 6 C 0.437027 0.422482 0.423180 -0.072421 -0.008254 0.004226 7 H 0.609655 -0.024285 -0.020921 0.004226 -0.000219 0.008015 8 H -0.024285 0.632063 -0.008232 -0.008254 -0.000920 -0.000219 9 H -0.020921 -0.008232 0.647865 -0.004739 -0.000021 0.001916 10 C 0.004226 -0.008254 -0.004739 4.639573 0.422482 0.437027 11 H -0.000219 -0.000920 -0.000021 0.422482 0.632063 -0.024285 12 H 0.008015 -0.000219 0.001916 0.437027 -0.024285 0.609655 13 H 0.001916 -0.000021 0.001265 0.423180 -0.008232 -0.020921 14 H -0.001621 0.002940 0.001203 -0.009171 0.002940 -0.001621 15 S -0.000147 0.001758 -0.000568 0.004063 0.001758 -0.000147 16 H 0.000069 0.000022 -0.000233 0.000183 0.000022 0.000069 13 14 15 16 1 N -0.055867 0.086139 -0.050766 0.004387 2 C -0.010083 -0.009668 0.012164 -0.001070 3 H -0.000927 0.003024 0.001512 0.000012 4 H -0.000366 -0.002632 -0.000339 -0.000100 5 H -0.000608 0.003024 0.001512 0.000012 6 C -0.004739 -0.009171 0.004063 0.000183 7 H 0.001916 -0.001621 -0.000147 0.000069 8 H -0.000021 0.002940 0.001758 0.000022 9 H 0.001265 0.001203 -0.000568 -0.000233 10 C 0.423180 -0.009171 0.004063 0.000183 11 H -0.008232 0.002940 0.001758 0.000022 12 H -0.020921 -0.001621 -0.000147 0.000069 13 H 0.647865 0.001203 -0.000568 -0.000233 14 H 0.001203 0.496086 0.294092 -0.003684 15 S -0.000568 0.294092 15.658272 0.343861 16 H -0.000233 -0.003684 0.343861 0.600244 Mulliken charges: 1 1 N -0.183172 2 C -0.014439 3 H 0.029538 4 H 0.010508 5 H 0.029538 6 C 0.005994 7 H 0.028690 8 H 0.035866 9 H 0.027137 10 C 0.005994 11 H 0.035866 12 H 0.028690 13 H 0.027137 14 H 0.146918 15 S -0.270521 16 H 0.056257 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183172 2 C 0.055146 6 C 0.097686 10 C 0.097686 15 S -0.067346 APT charges: 1 1 N -0.730202 2 C 0.321346 3 H -0.009547 4 H -0.081955 5 H -0.009547 6 C 0.325005 7 H -0.083222 8 H -0.007492 9 H -0.012883 10 C 0.325005 11 H -0.007492 12 H -0.083222 13 H -0.012883 14 H 0.361669 15 S -0.326731 16 H 0.032151 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730202 2 C 0.220298 6 C 0.221407 10 C 0.221407 15 S 0.067089 Electronic spatial extent (au): = 929.4553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6736 Y= -0.8319 Z= 0.0000 Tot= 2.8000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8853 YY= -39.8623 ZZ= -43.0160 XY= -2.7163 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6307 YY= 3.3922 ZZ= 0.2385 XY= -2.7163 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1572 YYY= -1.7108 ZZZ= 0.0000 XYY= 1.6501 XXY= -8.2653 XXZ= 0.0000 XZZ= -6.1359 YZZ= 0.0150 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8376 YYYY= -220.3110 ZZZZ= -219.8856 XXXY= -48.1728 XXXZ= 0.0000 YYYX= -27.0646 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.4124 XXZZ= -198.1858 YYZZ= -74.1789 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6508 N-N= 2.356414139458D+02 E-N=-1.825770707725D+03 KE= 5.723939194012D+02 Exact polarizability: 90.691 0.774 74.252 0.000 0.000 75.380 Approx polarizability: 117.866 -0.329 106.430 0.000 0.000 103.010 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000002400 0.000357816 0.000000000 2 6 -0.000425891 0.001520277 0.000000000 3 1 0.000290241 -0.000551705 0.000214025 4 1 -0.000078475 -0.000658406 0.000000000 5 1 0.000290241 -0.000551705 -0.000214025 6 6 0.000207050 0.000323138 -0.000677690 7 1 0.000041181 -0.000127449 0.000304034 8 1 -0.000168179 -0.000222011 0.000186320 9 1 -0.000119726 -0.000032769 0.000293758 10 6 0.000207051 0.000323139 0.000677692 11 1 -0.000168180 -0.000222012 -0.000186320 12 1 0.000041181 -0.000127449 -0.000304035 13 1 -0.000119727 -0.000032769 -0.000293759 14 1 -0.000003278 0.000014322 0.000000000 15 16 -0.000005758 -0.000014424 0.000000000 16 1 0.000009869 0.000002008 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001520277 RMS 0.000347358 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 23 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6528070292 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6417184765 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.40D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000002 -0.000298 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000019 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016598700 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68700278D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.40D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.62D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.47D-04 4.55D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.48D-06 2.36D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.60D-09 9.83D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.60D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.89D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20073 -10.20057 -10.20057 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93967 Alpha occ. eigenvalues -- -0.72148 -0.72134 -0.71536 -0.60715 -0.48922 Alpha occ. eigenvalues -- -0.48410 -0.48310 -0.41742 -0.40976 -0.40946 Alpha occ. eigenvalues -- -0.38494 -0.37939 -0.37913 -0.34589 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01028 0.01505 0.01692 0.03137 Alpha virt. eigenvalues -- 0.04157 0.04405 0.04802 0.05433 0.05920 Alpha virt. eigenvalues -- 0.06216 0.08300 0.08843 0.08933 0.10099 Alpha virt. eigenvalues -- 0.10609 0.10814 0.11460 0.12242 0.12460 Alpha virt. eigenvalues -- 0.13904 0.14117 0.16265 0.16636 0.16932 Alpha virt. eigenvalues -- 0.17495 0.18316 0.19544 0.19616 0.19749 Alpha virt. eigenvalues -- 0.19827 0.20399 0.20966 0.21979 0.22773 Alpha virt. eigenvalues -- 0.23236 0.24278 0.24856 0.25251 0.25613 Alpha virt. eigenvalues -- 0.26196 0.26517 0.26605 0.26626 0.27260 Alpha virt. eigenvalues -- 0.28085 0.28644 0.28722 0.28756 0.29534 Alpha virt. eigenvalues -- 0.29691 0.30077 0.31210 0.32428 0.32927 Alpha virt. eigenvalues -- 0.33398 0.33617 0.34352 0.34421 0.35678 Alpha virt. eigenvalues -- 0.35805 0.36478 0.36867 0.37186 0.37348 Alpha virt. eigenvalues -- 0.38212 0.38894 0.38897 0.40211 0.41359 Alpha virt. eigenvalues -- 0.42184 0.42982 0.43039 0.44188 0.44657 Alpha virt. eigenvalues -- 0.44801 0.46072 0.46078 0.47119 0.47597 Alpha virt. eigenvalues -- 0.48034 0.48668 0.49193 0.49897 0.49915 Alpha virt. eigenvalues -- 0.50956 0.52661 0.53943 0.54601 0.55564 Alpha virt. eigenvalues -- 0.55780 0.56298 0.56888 0.57608 0.58203 Alpha virt. eigenvalues -- 0.59739 0.59851 0.60220 0.61179 0.63764 Alpha virt. eigenvalues -- 0.64451 0.64611 0.65150 0.67434 0.67560 Alpha virt. eigenvalues -- 0.67965 0.73427 0.73676 0.74540 0.75048 Alpha virt. eigenvalues -- 0.76823 0.78276 0.78689 0.79444 0.81247 Alpha virt. eigenvalues -- 0.81896 0.82910 0.83205 0.84243 0.87206 Alpha virt. eigenvalues -- 0.87716 0.88220 0.88336 0.88900 0.91483 Alpha virt. eigenvalues -- 0.92763 0.93340 0.93372 0.96505 0.97347 Alpha virt. eigenvalues -- 0.99261 0.99299 1.00723 1.01125 1.02744 Alpha virt. eigenvalues -- 1.03010 1.03972 1.04673 1.04804 1.05946 Alpha virt. eigenvalues -- 1.06585 1.08897 1.09449 1.09873 1.10508 Alpha virt. eigenvalues -- 1.11159 1.12336 1.12888 1.12973 1.14257 Alpha virt. eigenvalues -- 1.15961 1.16149 1.17702 1.18738 1.19113 Alpha virt. eigenvalues -- 1.21176 1.23697 1.23725 1.24730 1.24855 Alpha virt. eigenvalues -- 1.25428 1.26084 1.26633 1.29882 1.31680 Alpha virt. eigenvalues -- 1.32265 1.32270 1.32895 1.36163 1.37577 Alpha virt. eigenvalues -- 1.37901 1.38381 1.40595 1.42126 1.44117 Alpha virt. eigenvalues -- 1.44247 1.45767 1.45830 1.47341 1.47889 Alpha virt. eigenvalues -- 1.49451 1.49889 1.50176 1.56870 1.57547 Alpha virt. eigenvalues -- 1.58707 1.59956 1.61024 1.61354 1.65554 Alpha virt. eigenvalues -- 1.66203 1.67824 1.73370 1.75804 1.80110 Alpha virt. eigenvalues -- 1.80363 1.83657 1.84196 1.84469 1.88717 Alpha virt. eigenvalues -- 1.89323 1.89877 1.94992 1.98711 1.98951 Alpha virt. eigenvalues -- 2.00200 2.03443 2.04035 2.04277 2.05716 Alpha virt. eigenvalues -- 2.06757 2.07834 2.09470 2.09893 2.13891 Alpha virt. eigenvalues -- 2.14676 2.15069 2.16220 2.16578 2.17018 Alpha virt. eigenvalues -- 2.17849 2.20407 2.20821 2.22383 2.23619 Alpha virt. eigenvalues -- 2.24251 2.25978 2.26090 2.27464 2.29384 Alpha virt. eigenvalues -- 2.30109 2.31657 2.33508 2.34080 2.34495 Alpha virt. eigenvalues -- 2.37127 2.37934 2.38578 2.40584 2.42908 Alpha virt. eigenvalues -- 2.44031 2.47452 2.48421 2.51332 2.52778 Alpha virt. eigenvalues -- 2.52828 2.54410 2.54568 2.55236 2.56171 Alpha virt. eigenvalues -- 2.56748 2.57397 2.58720 2.60958 2.62323 Alpha virt. eigenvalues -- 2.66687 2.68330 2.68351 2.69272 2.70211 Alpha virt. eigenvalues -- 2.70565 2.71110 2.71435 2.73809 2.76883 Alpha virt. eigenvalues -- 2.77765 2.79582 2.81035 2.82304 2.83533 Alpha virt. eigenvalues -- 2.84608 2.87617 2.87760 2.88109 2.90098 Alpha virt. eigenvalues -- 2.90147 2.91968 2.92508 2.93145 2.94293 Alpha virt. eigenvalues -- 2.95827 2.96182 2.96468 2.99058 2.99399 Alpha virt. eigenvalues -- 3.01202 3.01371 3.01939 3.02898 3.04376 Alpha virt. eigenvalues -- 3.05479 3.06644 3.07015 3.07543 3.09868 Alpha virt. eigenvalues -- 3.12728 3.15605 3.16682 3.17819 3.18395 Alpha virt. eigenvalues -- 3.19570 3.20499 3.24735 3.25144 3.26781 Alpha virt. eigenvalues -- 3.27863 3.30988 3.31587 3.32564 3.33033 Alpha virt. eigenvalues -- 3.33127 3.35148 3.36243 3.38893 3.40003 Alpha virt. eigenvalues -- 3.40353 3.41906 3.44862 3.45004 3.46444 Alpha virt. eigenvalues -- 3.47089 3.49620 3.50282 3.55123 3.55220 Alpha virt. eigenvalues -- 3.55503 3.55725 3.58186 3.59005 3.62435 Alpha virt. eigenvalues -- 3.62705 3.66598 3.67340 3.67449 3.69617 Alpha virt. eigenvalues -- 3.74911 3.75289 3.76504 3.76639 3.81290 Alpha virt. eigenvalues -- 3.81713 3.82248 3.90728 3.90866 3.91168 Alpha virt. eigenvalues -- 3.95124 3.95851 3.96601 3.97089 3.98038 Alpha virt. eigenvalues -- 3.99759 4.01698 4.03069 4.03823 4.07639 Alpha virt. eigenvalues -- 4.09037 4.09055 4.14049 4.14187 4.21008 Alpha virt. eigenvalues -- 4.21379 4.24941 4.25810 4.29407 4.37212 Alpha virt. eigenvalues -- 4.42498 4.44110 4.47978 4.48669 4.53621 Alpha virt. eigenvalues -- 4.60467 4.81765 4.83046 4.90568 5.11074 Alpha virt. eigenvalues -- 5.11137 5.15634 5.18480 5.28517 5.28776 Alpha virt. eigenvalues -- 5.46215 5.46582 5.52474 5.52614 5.57484 Alpha virt. eigenvalues -- 5.58768 5.69086 5.69341 5.72531 5.73118 Alpha virt. eigenvalues -- 5.76972 5.77312 5.77864 5.77980 5.79580 Alpha virt. eigenvalues -- 5.81842 5.82340 5.83427 5.83605 5.84046 Alpha virt. eigenvalues -- 5.85785 5.87524 5.90474 5.90798 5.90811 Alpha virt. eigenvalues -- 5.92737 5.93020 5.93406 5.94377 5.95080 Alpha virt. eigenvalues -- 5.99771 5.99856 6.05199 6.05793 6.06120 Alpha virt. eigenvalues -- 6.06557 6.06687 6.13550 6.14004 6.17356 Alpha virt. eigenvalues -- 6.21285 6.23118 6.23681 6.23872 6.26437 Alpha virt. eigenvalues -- 6.26945 6.28107 6.30160 6.30706 6.32302 Alpha virt. eigenvalues -- 6.33528 6.35449 6.35670 6.36769 6.38255 Alpha virt. eigenvalues -- 6.38665 6.39165 6.43284 6.45937 6.46718 Alpha virt. eigenvalues -- 6.47567 6.48079 6.50172 6.51080 6.52318 Alpha virt. eigenvalues -- 6.55409 6.55844 6.59848 6.64464 6.65371 Alpha virt. eigenvalues -- 6.68663 6.68746 6.69709 6.70222 6.75023 Alpha virt. eigenvalues -- 6.75524 6.76602 6.80015 6.80517 6.82796 Alpha virt. eigenvalues -- 6.83039 6.85124 6.87536 6.88083 6.94185 Alpha virt. eigenvalues -- 6.99946 7.01329 7.01735 7.05895 7.06070 Alpha virt. eigenvalues -- 7.08437 7.16511 7.17645 7.22148 7.24512 Alpha virt. eigenvalues -- 7.25645 7.36531 7.37189 7.37517 7.37857 Alpha virt. eigenvalues -- 7.39374 7.40274 7.40445 7.42463 7.43814 Alpha virt. eigenvalues -- 7.43892 7.48331 7.48394 7.48672 7.49823 Alpha virt. eigenvalues -- 7.50153 7.50391 7.50761 7.57146 7.57499 Alpha virt. eigenvalues -- 7.63397 7.66389 7.66692 7.68748 7.72632 Alpha virt. eigenvalues -- 7.73376 7.73961 7.75638 7.78254 7.80161 Alpha virt. eigenvalues -- 7.80251 7.81572 7.82466 7.85193 7.85880 Alpha virt. eigenvalues -- 7.86105 7.95432 7.96273 7.97090 7.98631 Alpha virt. eigenvalues -- 7.98877 7.99442 8.02051 8.03179 8.04116 Alpha virt. eigenvalues -- 8.05422 8.05940 8.08006 8.09352 8.13468 Alpha virt. eigenvalues -- 8.13517 8.14190 8.14678 8.17108 8.18801 Alpha virt. eigenvalues -- 8.19280 8.19488 8.22197 8.22208 8.23643 Alpha virt. eigenvalues -- 8.23794 8.26944 8.33787 8.36342 8.36689 Alpha virt. eigenvalues -- 8.38950 8.39729 8.40207 8.41330 8.41837 Alpha virt. eigenvalues -- 8.44894 8.45825 8.48047 8.48511 8.49338 Alpha virt. eigenvalues -- 8.49650 8.51474 8.51738 8.52167 8.52805 Alpha virt. eigenvalues -- 8.54308 8.57990 8.58894 8.58957 8.60529 Alpha virt. eigenvalues -- 8.60647 8.63776 8.67023 8.67672 8.71044 Alpha virt. eigenvalues -- 8.73537 8.79373 8.85440 8.85832 8.87757 Alpha virt. eigenvalues -- 8.89395 8.90028 8.90589 8.91878 8.91927 Alpha virt. eigenvalues -- 8.93763 8.96635 8.98170 8.98336 9.00766 Alpha virt. eigenvalues -- 9.01677 9.03437 9.05569 9.06150 9.07329 Alpha virt. eigenvalues -- 9.09354 9.13244 9.13616 9.13687 9.16890 Alpha virt. eigenvalues -- 9.16909 9.23320 9.31567 9.42996 9.43445 Alpha virt. eigenvalues -- 9.48884 9.67734 9.72644 9.73522 9.77230 Alpha virt. eigenvalues -- 9.79196 9.79652 9.81372 9.83654 9.84429 Alpha virt. eigenvalues -- 9.85385 9.87888 9.88879 9.88952 9.90373 Alpha virt. eigenvalues -- 9.91370 9.93724 9.94919 9.95091 10.12314 Alpha virt. eigenvalues -- 10.12452 10.13071 10.22375 10.22745 10.25933 Alpha virt. eigenvalues -- 10.27849 10.28022 10.32776 10.40837 10.43002 Alpha virt. eigenvalues -- 10.44757 10.46088 10.58259 10.58742 10.62238 Alpha virt. eigenvalues -- 10.62479 10.68566 10.71189 10.78007 11.01345 Alpha virt. eigenvalues -- 11.35698 11.35955 12.09025 12.29826 12.32962 Alpha virt. eigenvalues -- 12.33794 12.35077 12.35632 12.44247 13.29071 Alpha virt. eigenvalues -- 13.36325 13.37168 24.76582 28.76148 29.05406 Alpha virt. eigenvalues -- 29.09800 29.09986 29.14185 29.18869 38.10143 Alpha virt. eigenvalues -- 84.18533 148.14823 148.15302 148.15729 197.46191 Alpha virt. eigenvalues -- 451.22640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929378 0.219166 -0.054481 -0.052047 -0.054481 0.238565 2 C 0.219166 4.667576 0.428081 0.434066 0.428081 -0.069021 3 H -0.054481 0.428081 0.635355 -0.022226 -0.012683 -0.003804 4 H -0.052047 0.434066 -0.022226 0.632323 -0.022226 0.002961 5 H -0.054481 0.428081 -0.012683 -0.022226 0.635355 -0.008620 6 C 0.238565 -0.069021 -0.003804 0.002961 -0.008620 4.635831 7 H -0.053172 0.003954 0.001071 0.006785 -0.000459 0.436974 8 H -0.051828 -0.005324 0.002820 0.001164 -0.000036 0.422045 9 H -0.055452 -0.009833 -0.000613 -0.000349 -0.000927 0.423182 10 C 0.238565 -0.069021 -0.008620 0.002961 -0.003804 -0.072887 11 H -0.051828 -0.005324 -0.000036 0.001164 0.002820 -0.008367 12 H -0.053172 0.003954 -0.000459 0.006785 0.001071 0.004109 13 H -0.055452 -0.009833 -0.000927 -0.000349 -0.000613 -0.004504 14 H 0.086267 -0.009940 0.003111 -0.002591 0.003111 -0.009122 15 S -0.050885 0.012165 0.001476 -0.000383 0.001476 0.004014 16 H 0.004376 -0.001069 0.000012 -0.000101 0.000012 0.000177 7 8 9 10 11 12 1 N -0.053172 -0.051828 -0.055452 0.238565 -0.051828 -0.053172 2 C 0.003954 -0.005324 -0.009833 -0.069021 -0.005324 0.003954 3 H 0.001071 0.002820 -0.000613 -0.008620 -0.000036 -0.000459 4 H 0.006785 0.001164 -0.000349 0.002961 0.001164 0.006785 5 H -0.000459 -0.000036 -0.000927 -0.003804 0.002820 0.001071 6 C 0.436974 0.422045 0.423182 -0.072887 -0.008367 0.004109 7 H 0.610350 -0.023928 -0.021085 0.004109 -0.000268 0.007790 8 H -0.023928 0.634053 -0.008246 -0.008367 -0.000935 -0.000268 9 H -0.021085 -0.008246 0.647997 -0.004504 -0.000028 0.001877 10 C 0.004109 -0.008367 -0.004504 4.635831 0.422045 0.436974 11 H -0.000268 -0.000935 -0.000028 0.422045 0.634053 -0.023928 12 H 0.007790 -0.000268 0.001877 0.436974 -0.023928 0.610350 13 H 0.001877 -0.000028 0.001437 0.423182 -0.008246 -0.021085 14 H -0.001661 0.002849 0.001271 -0.009122 0.002849 -0.001661 15 S -0.000121 0.001833 -0.000529 0.004014 0.001833 -0.000121 16 H 0.000069 0.000022 -0.000218 0.000177 0.000022 0.000069 13 14 15 16 1 N -0.055452 0.086267 -0.050885 0.004376 2 C -0.009833 -0.009940 0.012165 -0.001069 3 H -0.000927 0.003111 0.001476 0.000012 4 H -0.000349 -0.002591 -0.000383 -0.000101 5 H -0.000613 0.003111 0.001476 0.000012 6 C -0.004504 -0.009122 0.004014 0.000177 7 H 0.001877 -0.001661 -0.000121 0.000069 8 H -0.000028 0.002849 0.001833 0.000022 9 H 0.001437 0.001271 -0.000529 -0.000218 10 C 0.423182 -0.009122 0.004014 0.000177 11 H -0.008246 0.002849 0.001833 0.000022 12 H -0.021085 -0.001661 -0.000121 0.000069 13 H 0.647997 0.001271 -0.000529 -0.000218 14 H 0.001271 0.496247 0.293993 -0.003636 15 S -0.000529 0.293993 15.658551 0.343815 16 H -0.000218 -0.003636 0.343815 0.600117 Mulliken charges: 1 1 N -0.183518 2 C -0.017680 3 H 0.031923 4 H 0.012062 5 H 0.031923 6 C 0.008467 7 H 0.027715 8 H 0.034173 9 H 0.026021 10 C 0.008467 11 H 0.034173 12 H 0.027715 13 H 0.026021 14 H 0.146764 15 S -0.270601 16 H 0.056374 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183518 2 C 0.058229 6 C 0.096376 10 C 0.096376 15 S -0.067463 APT charges: 1 1 N -0.730239 2 C 0.319198 3 H -0.008303 4 H -0.079911 5 H -0.008303 6 C 0.326107 7 H -0.084244 8 H -0.008315 9 H -0.013313 10 C 0.326108 11 H -0.008315 12 H -0.084244 13 H -0.013313 14 H 0.361724 15 S -0.326796 16 H 0.032159 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730239 2 C 0.222682 6 C 0.220235 10 C 0.220235 15 S 0.067087 Electronic spatial extent (au): = 929.4646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6735 Y= -0.8313 Z= 0.0000 Tot= 2.7997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8847 YY= -39.8933 ZZ= -42.9860 XY= -2.7075 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6301 YY= 3.3613 ZZ= 0.2687 XY= -2.7075 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1549 YYY= -1.7663 ZZZ= 0.0000 XYY= 1.7033 XXY= -8.2607 XXZ= 0.0000 XZZ= -6.1902 YZZ= -0.0076 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8291 YYYY= -220.4181 ZZZZ= -219.9307 XXXY= -48.3586 XXXZ= 0.0000 YYYX= -26.9739 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.4633 XXZZ= -198.1392 YYZZ= -74.0930 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6129 N-N= 2.356417184765D+02 E-N=-1.825771206109D+03 KE= 5.723938992002D+02 Exact polarizability: 90.692 0.800 74.217 0.000 0.000 75.415 Approx polarizability: 117.866 -0.296 106.382 0.000 0.000 103.057 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000001290 -0.000361694 0.000000000 2 6 0.000422755 -0.001503391 0.000000000 3 1 -0.000292536 0.000546962 -0.000220243 4 1 0.000084707 0.000656454 0.000000000 5 1 -0.000292536 0.000546962 0.000220243 6 6 -0.000207381 -0.000325632 0.000681399 7 1 -0.000039507 0.000127684 -0.000304428 8 1 0.000167597 0.000221285 -0.000188282 9 1 0.000119087 0.000034909 -0.000293865 10 6 -0.000207381 -0.000325633 -0.000681401 11 1 0.000167598 0.000221286 0.000188283 12 1 -0.000039508 0.000127685 0.000304429 13 1 0.000119088 0.000034909 0.000293866 14 1 0.000003737 -0.000014195 0.000000000 15 16 0.000005199 0.000014638 0.000000000 16 1 -0.000009628 -0.000002229 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001503391 RMS 0.000346145 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 23 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6526550562 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6415667789 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 0.000300 Rot= 1.000000 0.000002 -0.000019 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016598686 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68436165D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.74D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.63D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.89D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20072 -10.20061 -10.20053 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93968 Alpha occ. eigenvalues -- -0.72147 -0.72136 -0.71536 -0.60716 -0.48920 Alpha occ. eigenvalues -- -0.48399 -0.48322 -0.41745 -0.40992 -0.40926 Alpha occ. eigenvalues -- -0.38492 -0.37946 -0.37906 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05432 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08302 0.08847 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10614 0.10812 0.11461 0.12243 0.12463 Alpha virt. eigenvalues -- 0.13903 0.14109 0.16267 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17496 0.18313 0.19543 0.19615 0.19752 Alpha virt. eigenvalues -- 0.19827 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23230 0.24273 0.24860 0.25257 0.25610 Alpha virt. eigenvalues -- 0.26194 0.26525 0.26607 0.26635 0.27257 Alpha virt. eigenvalues -- 0.28086 0.28644 0.28726 0.28758 0.29515 Alpha virt. eigenvalues -- 0.29688 0.30080 0.31212 0.32431 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34352 0.34403 0.35680 Alpha virt. eigenvalues -- 0.35799 0.36491 0.36866 0.37175 0.37340 Alpha virt. eigenvalues -- 0.38220 0.38875 0.38907 0.40233 0.41344 Alpha virt. eigenvalues -- 0.42184 0.42989 0.43033 0.44202 0.44653 Alpha virt. eigenvalues -- 0.44800 0.46061 0.46114 0.47091 0.47609 Alpha virt. eigenvalues -- 0.48061 0.48695 0.49199 0.49872 0.49901 Alpha virt. eigenvalues -- 0.50963 0.52642 0.53931 0.54637 0.55566 Alpha virt. eigenvalues -- 0.55779 0.56293 0.56870 0.57601 0.58191 Alpha virt. eigenvalues -- 0.59760 0.59864 0.60208 0.61200 0.63765 Alpha virt. eigenvalues -- 0.64419 0.64640 0.65121 0.67446 0.67577 Alpha virt. eigenvalues -- 0.67956 0.73410 0.73663 0.74551 0.75036 Alpha virt. eigenvalues -- 0.76833 0.78268 0.78685 0.79448 0.81233 Alpha virt. eigenvalues -- 0.81900 0.82920 0.83214 0.84267 0.87191 Alpha virt. eigenvalues -- 0.87709 0.88219 0.88337 0.88903 0.91486 Alpha virt. eigenvalues -- 0.92777 0.93326 0.93384 0.96485 0.97383 Alpha virt. eigenvalues -- 0.99185 0.99349 1.00747 1.01090 1.02729 Alpha virt. eigenvalues -- 1.03026 1.03981 1.04657 1.04829 1.05936 Alpha virt. eigenvalues -- 1.06617 1.08890 1.09456 1.09847 1.10502 Alpha virt. eigenvalues -- 1.11211 1.12300 1.12906 1.13004 1.14227 Alpha virt. eigenvalues -- 1.15960 1.16132 1.17706 1.18744 1.19121 Alpha virt. eigenvalues -- 1.21192 1.23610 1.23754 1.24710 1.24809 Alpha virt. eigenvalues -- 1.25449 1.26054 1.26641 1.29942 1.31674 Alpha virt. eigenvalues -- 1.32261 1.32279 1.32916 1.36155 1.37580 Alpha virt. eigenvalues -- 1.37912 1.38341 1.40557 1.42128 1.44167 Alpha virt. eigenvalues -- 1.44295 1.45646 1.45900 1.47260 1.47943 Alpha virt. eigenvalues -- 1.49403 1.49849 1.50246 1.56897 1.57531 Alpha virt. eigenvalues -- 1.58772 1.59965 1.60985 1.61366 1.65520 Alpha virt. eigenvalues -- 1.66237 1.67804 1.73398 1.75784 1.80057 Alpha virt. eigenvalues -- 1.80405 1.83668 1.84178 1.84483 1.88746 Alpha virt. eigenvalues -- 1.89352 1.89828 1.94995 1.98647 1.99053 Alpha virt. eigenvalues -- 2.00181 2.03429 2.04060 2.04275 2.05700 Alpha virt. eigenvalues -- 2.06758 2.07784 2.09470 2.09931 2.13871 Alpha virt. eigenvalues -- 2.14731 2.15002 2.16218 2.16575 2.17016 Alpha virt. eigenvalues -- 2.17847 2.20404 2.20828 2.22354 2.23584 Alpha virt. eigenvalues -- 2.24211 2.26040 2.26122 2.27474 2.29412 Alpha virt. eigenvalues -- 2.30029 2.31727 2.33493 2.34070 2.34455 Alpha virt. eigenvalues -- 2.37162 2.37910 2.38572 2.40563 2.42908 Alpha virt. eigenvalues -- 2.44028 2.47480 2.48431 2.51314 2.52811 Alpha virt. eigenvalues -- 2.52835 2.54420 2.54614 2.55218 2.56126 Alpha virt. eigenvalues -- 2.56751 2.57452 2.58673 2.60982 2.62245 Alpha virt. eigenvalues -- 2.66728 2.68246 2.68495 2.69340 2.70226 Alpha virt. eigenvalues -- 2.70559 2.71083 2.71369 2.73778 2.76909 Alpha virt. eigenvalues -- 2.77733 2.79535 2.81107 2.82288 2.83596 Alpha virt. eigenvalues -- 2.84477 2.87652 2.87807 2.88034 2.90050 Alpha virt. eigenvalues -- 2.90125 2.91920 2.92608 2.93082 2.94308 Alpha virt. eigenvalues -- 2.95696 2.96217 2.96561 2.99048 2.99453 Alpha virt. eigenvalues -- 3.01091 3.01572 3.02023 3.02808 3.04339 Alpha virt. eigenvalues -- 3.05463 3.06665 3.06944 3.07567 3.09834 Alpha virt. eigenvalues -- 3.12696 3.15594 3.16755 3.17834 3.18434 Alpha virt. eigenvalues -- 3.19496 3.20538 3.24695 3.25126 3.26736 Alpha virt. eigenvalues -- 3.27784 3.30964 3.31576 3.32624 3.33109 Alpha virt. eigenvalues -- 3.33130 3.35238 3.36234 3.38699 3.40096 Alpha virt. eigenvalues -- 3.40425 3.41795 3.44787 3.45272 3.46254 Alpha virt. eigenvalues -- 3.47144 3.49723 3.50216 3.55045 3.55173 Alpha virt. eigenvalues -- 3.55516 3.55718 3.58280 3.58980 3.62453 Alpha virt. eigenvalues -- 3.62715 3.66594 3.67317 3.67486 3.69627 Alpha virt. eigenvalues -- 3.74958 3.75150 3.76422 3.76805 3.81319 Alpha virt. eigenvalues -- 3.81737 3.82193 3.90689 3.90861 3.91190 Alpha virt. eigenvalues -- 3.95246 3.95863 3.96561 3.97035 3.98005 Alpha virt. eigenvalues -- 3.99936 4.01620 4.03027 4.03803 4.07601 Alpha virt. eigenvalues -- 4.09011 4.09074 4.14012 4.14202 4.21062 Alpha virt. eigenvalues -- 4.21386 4.24918 4.25795 4.29469 4.37164 Alpha virt. eigenvalues -- 4.42499 4.44122 4.48040 4.48630 4.53607 Alpha virt. eigenvalues -- 4.60468 4.81684 4.83099 4.90572 5.10826 Alpha virt. eigenvalues -- 5.11367 5.15633 5.18495 5.28540 5.28754 Alpha virt. eigenvalues -- 5.46255 5.46535 5.52421 5.52658 5.57486 Alpha virt. eigenvalues -- 5.58761 5.69116 5.69306 5.72531 5.73121 Alpha virt. eigenvalues -- 5.76928 5.77410 5.77814 5.77963 5.79575 Alpha virt. eigenvalues -- 5.81837 5.82352 5.83429 5.83598 5.84069 Alpha virt. eigenvalues -- 5.85790 5.87535 5.90522 5.90732 5.90804 Alpha virt. eigenvalues -- 5.92835 5.93013 5.93322 5.94386 5.95076 Alpha virt. eigenvalues -- 5.99702 5.99914 6.05255 6.05767 6.06086 Alpha virt. eigenvalues -- 6.06558 6.06677 6.13268 6.14408 6.17238 Alpha virt. eigenvalues -- 6.21286 6.23094 6.23715 6.23849 6.26404 Alpha virt. eigenvalues -- 6.27020 6.28015 6.30257 6.30650 6.32307 Alpha virt. eigenvalues -- 6.33586 6.35389 6.35700 6.36745 6.38205 Alpha virt. eigenvalues -- 6.38672 6.39217 6.43314 6.45969 6.46656 Alpha virt. eigenvalues -- 6.47599 6.47982 6.50210 6.51088 6.52329 Alpha virt. eigenvalues -- 6.55409 6.55846 6.59819 6.64566 6.65341 Alpha virt. eigenvalues -- 6.68537 6.68850 6.69586 6.70390 6.75030 Alpha virt. eigenvalues -- 6.75434 6.76647 6.80019 6.80526 6.82718 Alpha virt. eigenvalues -- 6.83101 6.85127 6.87530 6.88084 6.94226 Alpha virt. eigenvalues -- 6.99945 7.01189 7.01820 7.05740 7.06112 Alpha virt. eigenvalues -- 7.08623 7.16549 7.17502 7.22103 7.24503 Alpha virt. eigenvalues -- 7.25737 7.36537 7.37006 7.37465 7.38082 Alpha virt. eigenvalues -- 7.39666 7.40083 7.40438 7.42389 7.43527 Alpha virt. eigenvalues -- 7.44082 7.48354 7.48392 7.48821 7.49813 Alpha virt. eigenvalues -- 7.50145 7.50438 7.50594 7.57172 7.57464 Alpha virt. eigenvalues -- 7.63411 7.66390 7.66661 7.68757 7.72608 Alpha virt. eigenvalues -- 7.73423 7.73971 7.75606 7.78253 7.79982 Alpha virt. eigenvalues -- 7.80453 7.81589 7.82461 7.84993 7.85949 Alpha virt. eigenvalues -- 7.86281 7.95355 7.96358 7.97043 7.98707 Alpha virt. eigenvalues -- 7.98813 7.99424 8.02053 8.03359 8.04215 Alpha virt. eigenvalues -- 8.05416 8.05778 8.07824 8.09396 8.13481 Alpha virt. eigenvalues -- 8.13546 8.14216 8.14668 8.17027 8.18668 Alpha virt. eigenvalues -- 8.19311 8.19337 8.22265 8.22431 8.23644 Alpha virt. eigenvalues -- 8.23814 8.26924 8.33798 8.36381 8.36641 Alpha virt. eigenvalues -- 8.38938 8.39637 8.40319 8.41333 8.41829 Alpha virt. eigenvalues -- 8.44969 8.45744 8.48040 8.48397 8.49437 Alpha virt. eigenvalues -- 8.49670 8.51435 8.51820 8.52168 8.52794 Alpha virt. eigenvalues -- 8.54324 8.57961 8.58879 8.58974 8.60548 Alpha virt. eigenvalues -- 8.60615 8.63800 8.66975 8.67671 8.71051 Alpha virt. eigenvalues -- 8.73461 8.79446 8.85563 8.85855 8.87865 Alpha virt. eigenvalues -- 8.89463 8.89925 8.90675 8.91550 8.91855 Alpha virt. eigenvalues -- 8.93681 8.96749 8.98168 8.98405 9.00641 Alpha virt. eigenvalues -- 9.01713 9.03761 9.05561 9.06093 9.07467 Alpha virt. eigenvalues -- 9.08926 9.13312 9.13505 9.13709 9.16636 Alpha virt. eigenvalues -- 9.17206 9.23303 9.31580 9.42929 9.43556 Alpha virt. eigenvalues -- 9.48860 9.67726 9.72855 9.73476 9.77002 Alpha virt. eigenvalues -- 9.78988 9.79769 9.81350 9.83813 9.84683 Alpha virt. eigenvalues -- 9.85360 9.87926 9.88629 9.89058 9.90457 Alpha virt. eigenvalues -- 9.91237 9.93382 9.95010 9.95295 10.12056 Alpha virt. eigenvalues -- 10.12611 10.13145 10.22329 10.22769 10.26012 Alpha virt. eigenvalues -- 10.27730 10.28086 10.32764 10.40847 10.42975 Alpha virt. eigenvalues -- 10.44862 10.46013 10.58315 10.58689 10.62263 Alpha virt. eigenvalues -- 10.62458 10.68564 10.71198 10.78005 11.01351 Alpha virt. eigenvalues -- 11.35725 11.35931 12.09028 12.29640 12.33120 Alpha virt. eigenvalues -- 12.33815 12.35102 12.35603 12.44277 13.29062 Alpha virt. eigenvalues -- 13.36444 13.37052 24.76583 28.76146 29.05411 Alpha virt. eigenvalues -- 29.09800 29.09984 29.14187 29.18874 38.10146 Alpha virt. eigenvalues -- 84.18534 148.14852 148.15346 148.15661 197.46195 Alpha virt. eigenvalues -- 451.22642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929259 0.221931 -0.054174 -0.052066 -0.054387 0.239647 2 C 0.221931 4.663977 0.428063 0.434046 0.427724 -0.069356 3 H -0.054174 0.428063 0.635723 -0.022250 -0.012721 -0.003677 4 H -0.052066 0.434046 -0.022250 0.632868 -0.021920 0.002884 5 H -0.054387 0.427724 -0.012721 -0.021920 0.636905 -0.008638 6 C 0.239647 -0.069356 -0.003677 0.002884 -0.008638 4.634571 7 H -0.053212 0.003822 0.001028 0.006632 -0.000492 0.436969 8 H -0.051653 -0.005159 0.002887 0.001134 -0.000042 0.422164 9 H -0.055506 -0.009935 -0.000616 -0.000379 -0.000932 0.422878 10 C 0.234843 -0.068784 -0.008393 0.003177 -0.003780 -0.072647 11 H -0.052086 -0.005407 -0.000033 0.001184 0.002758 -0.008422 12 H -0.053200 0.003786 -0.000453 0.006814 0.001053 0.004070 13 H -0.055809 -0.009983 -0.000923 -0.000337 -0.000606 -0.004670 14 H 0.086201 -0.009802 0.003123 -0.002611 0.003011 -0.009105 15 S -0.050825 0.012162 0.001502 -0.000361 0.001486 0.003963 16 H 0.004382 -0.001070 0.000013 -0.000100 0.000011 0.000181 7 8 9 10 11 12 1 N -0.053212 -0.051653 -0.055506 0.234843 -0.052086 -0.053200 2 C 0.003822 -0.005159 -0.009935 -0.068784 -0.005407 0.003786 3 H 0.001028 0.002887 -0.000616 -0.008393 -0.000033 -0.000453 4 H 0.006632 0.001134 -0.000379 0.003177 0.001184 0.006814 5 H -0.000492 -0.000042 -0.000932 -0.003780 0.002758 0.001053 6 C 0.436969 0.422164 0.422878 -0.072647 -0.008422 0.004070 7 H 0.610659 -0.024087 -0.020853 0.004263 -0.000242 0.007901 8 H -0.024087 0.633737 -0.008245 -0.008199 -0.000928 -0.000244 9 H -0.020853 -0.008245 0.649028 -0.004558 -0.000016 0.001889 10 C 0.004263 -0.008199 -0.004558 4.640875 0.422359 0.437025 11 H -0.000242 -0.000928 -0.000016 0.422359 0.632395 -0.024124 12 H 0.007901 -0.000244 0.001889 0.437025 -0.024124 0.609356 13 H 0.001905 -0.000031 0.001354 0.423483 -0.008234 -0.021155 14 H -0.001664 0.002868 0.001189 -0.009191 0.002921 -0.001619 15 S -0.000128 0.001793 -0.000531 0.004114 0.001799 -0.000141 16 H 0.000068 0.000022 -0.000224 0.000179 0.000022 0.000070 13 14 15 16 1 N -0.055809 0.086201 -0.050825 0.004382 2 C -0.009983 -0.009802 0.012162 -0.001070 3 H -0.000923 0.003123 0.001502 0.000013 4 H -0.000337 -0.002611 -0.000361 -0.000100 5 H -0.000606 0.003011 0.001486 0.000011 6 C -0.004670 -0.009105 0.003963 0.000181 7 H 0.001905 -0.001664 -0.000128 0.000068 8 H -0.000031 0.002868 0.001793 0.000022 9 H 0.001354 0.001189 -0.000531 -0.000224 10 C 0.423483 -0.009191 0.004114 0.000179 11 H -0.008234 0.002921 0.001799 0.000022 12 H -0.021155 -0.001619 -0.000141 0.000070 13 H 0.646821 0.001284 -0.000564 -0.000227 14 H 0.001284 0.496162 0.294048 -0.003659 15 S -0.000564 0.294048 15.658408 0.343837 16 H -0.000227 -0.003659 0.343837 0.600180 Mulliken charges: 1 1 N -0.183346 2 C -0.016016 3 H 0.030901 4 H 0.011287 5 H 0.030570 6 C 0.009189 7 H 0.027428 8 H 0.033983 9 H 0.025457 10 C 0.005234 11 H 0.036053 12 H 0.028973 13 H 0.027693 14 H 0.146842 15 S -0.270562 16 H 0.056315 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183346 2 C 0.056741 6 C 0.096057 10 C 0.097952 15 S -0.067405 APT charges: 1 1 N -0.730218 2 C 0.320279 3 H -0.008816 4 H -0.080934 5 H -0.009039 6 C 0.326513 7 H -0.084619 8 H -0.008405 9 H -0.013686 10 C 0.324588 11 H -0.007401 12 H -0.082844 13 H -0.012505 14 H 0.361695 15 S -0.326763 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730218 2 C 0.221490 6 C 0.219804 10 C 0.221837 15 S 0.067087 Electronic spatial extent (au): = 929.4599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6735 Y= -0.8315 Z= -0.0003 Tot= 2.7998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8850 YY= -39.8778 ZZ= -43.0010 XY= -2.7120 XZ= -0.0046 YZ= -0.0147 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6304 YY= 3.3768 ZZ= 0.2536 XY= -2.7120 XZ= -0.0046 YZ= -0.0147 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1561 YYY= -1.7381 ZZZ= 0.0320 XYY= 1.6767 XXY= -8.2626 XXZ= -0.0029 XZZ= -6.1631 YZZ= 0.0039 YYZ= 0.0122 XYZ= 0.0274 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8330 YYYY= -220.3646 ZZZZ= -219.9090 XXXY= -48.2674 XXXZ= 0.0911 YYYX= -27.0197 YYYZ= 0.0319 ZZZX= -0.0521 ZZZY= -0.0533 XXYY= -179.4377 XXZZ= -198.1626 YYZZ= -74.1355 XXYZ= -0.0218 YYXZ= -0.0199 ZZXY= -8.6320 N-N= 2.356415667789D+02 E-N=-1.825770972379D+03 KE= 5.723939132718D+02 Exact polarizability: 90.691 0.787 74.234 -0.013 -0.018 75.398 Approx polarizability: 117.866 -0.312 106.406 -0.017 -0.023 103.034 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000690 0.000001574 0.000379228 2 6 0.000000028 0.000000301 -0.000077216 3 1 -0.000027146 -0.000001770 0.000011276 4 1 -0.000000034 -0.000000004 0.000049986 5 1 0.000027128 0.000001705 0.000011320 6 6 -0.000362333 -0.000683570 0.001119769 7 1 -0.000067487 0.000300561 -0.000485956 8 1 0.000242457 0.000404764 -0.000320729 9 1 0.000257155 0.000078929 -0.000499386 10 6 0.000360123 0.000677640 0.001108285 11 1 -0.000244270 -0.000407204 -0.000315289 12 1 0.000072365 -0.000299918 -0.000484576 13 1 -0.000258762 -0.000073093 -0.000498482 14 1 0.000000232 0.000000091 0.000007393 15 16 -0.000000274 0.000000091 -0.000005841 16 1 0.000000129 -0.000000097 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001119769 RMS 0.000346941 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 24 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6526550554 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6415667781 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 -0.000300 Rot= 1.000000 -0.000002 0.000019 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016598686 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68436165D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 31 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.74D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.62D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 5.00D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 280 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20072 -10.20061 -10.20053 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93968 Alpha occ. eigenvalues -- -0.72147 -0.72136 -0.71536 -0.60716 -0.48920 Alpha occ. eigenvalues -- -0.48399 -0.48322 -0.41745 -0.40992 -0.40926 Alpha occ. eigenvalues -- -0.38492 -0.37946 -0.37906 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05432 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08302 0.08847 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10614 0.10812 0.11461 0.12243 0.12463 Alpha virt. eigenvalues -- 0.13903 0.14109 0.16267 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17496 0.18313 0.19543 0.19615 0.19752 Alpha virt. eigenvalues -- 0.19827 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23230 0.24273 0.24860 0.25257 0.25610 Alpha virt. eigenvalues -- 0.26194 0.26525 0.26607 0.26635 0.27257 Alpha virt. eigenvalues -- 0.28086 0.28644 0.28726 0.28758 0.29515 Alpha virt. eigenvalues -- 0.29688 0.30080 0.31212 0.32431 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34352 0.34403 0.35680 Alpha virt. eigenvalues -- 0.35799 0.36491 0.36866 0.37175 0.37340 Alpha virt. eigenvalues -- 0.38220 0.38875 0.38907 0.40233 0.41344 Alpha virt. eigenvalues -- 0.42184 0.42989 0.43033 0.44202 0.44653 Alpha virt. eigenvalues -- 0.44800 0.46061 0.46114 0.47091 0.47609 Alpha virt. eigenvalues -- 0.48061 0.48695 0.49199 0.49872 0.49901 Alpha virt. eigenvalues -- 0.50963 0.52642 0.53931 0.54637 0.55566 Alpha virt. eigenvalues -- 0.55779 0.56293 0.56870 0.57601 0.58191 Alpha virt. eigenvalues -- 0.59760 0.59864 0.60208 0.61200 0.63765 Alpha virt. eigenvalues -- 0.64419 0.64640 0.65121 0.67446 0.67577 Alpha virt. eigenvalues -- 0.67956 0.73410 0.73663 0.74551 0.75036 Alpha virt. eigenvalues -- 0.76833 0.78268 0.78685 0.79448 0.81233 Alpha virt. eigenvalues -- 0.81900 0.82920 0.83214 0.84267 0.87191 Alpha virt. eigenvalues -- 0.87709 0.88219 0.88337 0.88903 0.91486 Alpha virt. eigenvalues -- 0.92777 0.93326 0.93384 0.96485 0.97383 Alpha virt. eigenvalues -- 0.99185 0.99349 1.00747 1.01090 1.02729 Alpha virt. eigenvalues -- 1.03026 1.03981 1.04657 1.04829 1.05936 Alpha virt. eigenvalues -- 1.06617 1.08890 1.09456 1.09847 1.10502 Alpha virt. eigenvalues -- 1.11211 1.12300 1.12906 1.13004 1.14227 Alpha virt. eigenvalues -- 1.15960 1.16132 1.17706 1.18744 1.19121 Alpha virt. eigenvalues -- 1.21192 1.23610 1.23754 1.24710 1.24809 Alpha virt. eigenvalues -- 1.25449 1.26054 1.26641 1.29942 1.31674 Alpha virt. eigenvalues -- 1.32261 1.32279 1.32916 1.36155 1.37580 Alpha virt. eigenvalues -- 1.37912 1.38341 1.40557 1.42128 1.44167 Alpha virt. eigenvalues -- 1.44295 1.45646 1.45900 1.47260 1.47943 Alpha virt. eigenvalues -- 1.49403 1.49849 1.50246 1.56897 1.57531 Alpha virt. eigenvalues -- 1.58772 1.59965 1.60985 1.61366 1.65520 Alpha virt. eigenvalues -- 1.66237 1.67804 1.73398 1.75784 1.80057 Alpha virt. eigenvalues -- 1.80405 1.83668 1.84178 1.84483 1.88746 Alpha virt. eigenvalues -- 1.89352 1.89828 1.94995 1.98647 1.99053 Alpha virt. eigenvalues -- 2.00181 2.03429 2.04060 2.04275 2.05700 Alpha virt. eigenvalues -- 2.06758 2.07784 2.09470 2.09931 2.13871 Alpha virt. eigenvalues -- 2.14731 2.15002 2.16218 2.16575 2.17016 Alpha virt. eigenvalues -- 2.17847 2.20404 2.20828 2.22354 2.23584 Alpha virt. eigenvalues -- 2.24211 2.26040 2.26122 2.27474 2.29412 Alpha virt. eigenvalues -- 2.30029 2.31727 2.33493 2.34070 2.34455 Alpha virt. eigenvalues -- 2.37162 2.37910 2.38572 2.40563 2.42908 Alpha virt. eigenvalues -- 2.44028 2.47480 2.48431 2.51314 2.52811 Alpha virt. eigenvalues -- 2.52835 2.54420 2.54614 2.55218 2.56126 Alpha virt. eigenvalues -- 2.56751 2.57452 2.58673 2.60982 2.62245 Alpha virt. eigenvalues -- 2.66728 2.68246 2.68495 2.69340 2.70226 Alpha virt. eigenvalues -- 2.70559 2.71083 2.71369 2.73778 2.76909 Alpha virt. eigenvalues -- 2.77733 2.79535 2.81107 2.82288 2.83596 Alpha virt. eigenvalues -- 2.84477 2.87652 2.87807 2.88034 2.90050 Alpha virt. eigenvalues -- 2.90125 2.91920 2.92608 2.93082 2.94308 Alpha virt. eigenvalues -- 2.95696 2.96217 2.96561 2.99048 2.99453 Alpha virt. eigenvalues -- 3.01091 3.01572 3.02023 3.02808 3.04339 Alpha virt. eigenvalues -- 3.05463 3.06665 3.06944 3.07567 3.09834 Alpha virt. eigenvalues -- 3.12696 3.15594 3.16755 3.17834 3.18434 Alpha virt. eigenvalues -- 3.19496 3.20538 3.24695 3.25126 3.26736 Alpha virt. eigenvalues -- 3.27784 3.30964 3.31576 3.32624 3.33109 Alpha virt. eigenvalues -- 3.33130 3.35238 3.36234 3.38699 3.40096 Alpha virt. eigenvalues -- 3.40425 3.41795 3.44787 3.45272 3.46254 Alpha virt. eigenvalues -- 3.47144 3.49723 3.50216 3.55045 3.55173 Alpha virt. eigenvalues -- 3.55516 3.55718 3.58280 3.58980 3.62453 Alpha virt. eigenvalues -- 3.62715 3.66594 3.67317 3.67486 3.69627 Alpha virt. eigenvalues -- 3.74958 3.75150 3.76422 3.76805 3.81319 Alpha virt. eigenvalues -- 3.81737 3.82193 3.90689 3.90861 3.91190 Alpha virt. eigenvalues -- 3.95246 3.95863 3.96561 3.97035 3.98005 Alpha virt. eigenvalues -- 3.99936 4.01620 4.03027 4.03803 4.07601 Alpha virt. eigenvalues -- 4.09011 4.09074 4.14012 4.14202 4.21062 Alpha virt. eigenvalues -- 4.21386 4.24918 4.25795 4.29469 4.37164 Alpha virt. eigenvalues -- 4.42499 4.44122 4.48040 4.48630 4.53607 Alpha virt. eigenvalues -- 4.60468 4.81684 4.83099 4.90572 5.10826 Alpha virt. eigenvalues -- 5.11367 5.15633 5.18495 5.28540 5.28754 Alpha virt. eigenvalues -- 5.46255 5.46535 5.52421 5.52658 5.57486 Alpha virt. eigenvalues -- 5.58761 5.69116 5.69306 5.72531 5.73121 Alpha virt. eigenvalues -- 5.76928 5.77410 5.77814 5.77963 5.79575 Alpha virt. eigenvalues -- 5.81837 5.82352 5.83429 5.83598 5.84069 Alpha virt. eigenvalues -- 5.85790 5.87535 5.90522 5.90732 5.90804 Alpha virt. eigenvalues -- 5.92835 5.93013 5.93322 5.94386 5.95076 Alpha virt. eigenvalues -- 5.99702 5.99914 6.05255 6.05767 6.06086 Alpha virt. eigenvalues -- 6.06558 6.06677 6.13268 6.14408 6.17238 Alpha virt. eigenvalues -- 6.21286 6.23094 6.23715 6.23849 6.26404 Alpha virt. eigenvalues -- 6.27020 6.28015 6.30257 6.30650 6.32307 Alpha virt. eigenvalues -- 6.33586 6.35389 6.35700 6.36745 6.38205 Alpha virt. eigenvalues -- 6.38672 6.39217 6.43314 6.45969 6.46656 Alpha virt. eigenvalues -- 6.47599 6.47982 6.50210 6.51088 6.52329 Alpha virt. eigenvalues -- 6.55409 6.55846 6.59819 6.64566 6.65341 Alpha virt. eigenvalues -- 6.68537 6.68850 6.69586 6.70390 6.75030 Alpha virt. eigenvalues -- 6.75434 6.76647 6.80019 6.80526 6.82718 Alpha virt. eigenvalues -- 6.83101 6.85127 6.87530 6.88084 6.94226 Alpha virt. eigenvalues -- 6.99945 7.01189 7.01820 7.05740 7.06112 Alpha virt. eigenvalues -- 7.08623 7.16549 7.17502 7.22103 7.24503 Alpha virt. eigenvalues -- 7.25737 7.36537 7.37006 7.37465 7.38082 Alpha virt. eigenvalues -- 7.39666 7.40083 7.40438 7.42389 7.43527 Alpha virt. eigenvalues -- 7.44082 7.48354 7.48392 7.48821 7.49813 Alpha virt. eigenvalues -- 7.50145 7.50438 7.50594 7.57172 7.57464 Alpha virt. eigenvalues -- 7.63411 7.66390 7.66661 7.68757 7.72608 Alpha virt. eigenvalues -- 7.73423 7.73971 7.75606 7.78253 7.79982 Alpha virt. eigenvalues -- 7.80453 7.81589 7.82461 7.84993 7.85949 Alpha virt. eigenvalues -- 7.86281 7.95355 7.96358 7.97043 7.98707 Alpha virt. eigenvalues -- 7.98813 7.99424 8.02053 8.03359 8.04215 Alpha virt. eigenvalues -- 8.05416 8.05778 8.07824 8.09396 8.13481 Alpha virt. eigenvalues -- 8.13546 8.14216 8.14668 8.17027 8.18668 Alpha virt. eigenvalues -- 8.19311 8.19337 8.22265 8.22431 8.23644 Alpha virt. eigenvalues -- 8.23814 8.26924 8.33798 8.36381 8.36641 Alpha virt. eigenvalues -- 8.38938 8.39637 8.40319 8.41333 8.41829 Alpha virt. eigenvalues -- 8.44969 8.45744 8.48040 8.48397 8.49437 Alpha virt. eigenvalues -- 8.49670 8.51435 8.51820 8.52168 8.52794 Alpha virt. eigenvalues -- 8.54324 8.57961 8.58879 8.58974 8.60548 Alpha virt. eigenvalues -- 8.60615 8.63800 8.66975 8.67671 8.71051 Alpha virt. eigenvalues -- 8.73461 8.79446 8.85563 8.85855 8.87865 Alpha virt. eigenvalues -- 8.89463 8.89925 8.90675 8.91550 8.91855 Alpha virt. eigenvalues -- 8.93681 8.96749 8.98168 8.98405 9.00641 Alpha virt. eigenvalues -- 9.01713 9.03761 9.05561 9.06093 9.07467 Alpha virt. eigenvalues -- 9.08926 9.13312 9.13505 9.13709 9.16636 Alpha virt. eigenvalues -- 9.17206 9.23303 9.31580 9.42929 9.43556 Alpha virt. eigenvalues -- 9.48860 9.67726 9.72855 9.73476 9.77002 Alpha virt. eigenvalues -- 9.78988 9.79769 9.81350 9.83813 9.84683 Alpha virt. eigenvalues -- 9.85360 9.87926 9.88629 9.89058 9.90457 Alpha virt. eigenvalues -- 9.91237 9.93382 9.95010 9.95295 10.12056 Alpha virt. eigenvalues -- 10.12611 10.13145 10.22329 10.22769 10.26012 Alpha virt. eigenvalues -- 10.27730 10.28086 10.32764 10.40847 10.42975 Alpha virt. eigenvalues -- 10.44862 10.46013 10.58315 10.58689 10.62263 Alpha virt. eigenvalues -- 10.62458 10.68564 10.71198 10.78005 11.01351 Alpha virt. eigenvalues -- 11.35725 11.35931 12.09028 12.29640 12.33120 Alpha virt. eigenvalues -- 12.33815 12.35102 12.35603 12.44277 13.29062 Alpha virt. eigenvalues -- 13.36444 13.37052 24.76583 28.76146 29.05411 Alpha virt. eigenvalues -- 29.09800 29.09984 29.14187 29.18874 38.10146 Alpha virt. eigenvalues -- 84.18534 148.14852 148.15346 148.15661 197.46195 Alpha virt. eigenvalues -- 451.22642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929259 0.221931 -0.054387 -0.052066 -0.054174 0.234843 2 C 0.221931 4.663977 0.427724 0.434046 0.428063 -0.068784 3 H -0.054387 0.427724 0.636905 -0.021920 -0.012721 -0.003780 4 H -0.052066 0.434046 -0.021920 0.632868 -0.022250 0.003177 5 H -0.054174 0.428063 -0.012721 -0.022250 0.635723 -0.008393 6 C 0.234843 -0.068784 -0.003780 0.003177 -0.008393 4.640875 7 H -0.053200 0.003786 0.001053 0.006814 -0.000453 0.437025 8 H -0.052086 -0.005407 0.002758 0.001184 -0.000033 0.422359 9 H -0.055809 -0.009983 -0.000606 -0.000337 -0.000923 0.423483 10 C 0.239647 -0.069356 -0.008638 0.002884 -0.003677 -0.072647 11 H -0.051653 -0.005159 -0.000042 0.001134 0.002887 -0.008199 12 H -0.053212 0.003822 -0.000492 0.006632 0.001028 0.004263 13 H -0.055506 -0.009935 -0.000932 -0.000379 -0.000616 -0.004558 14 H 0.086201 -0.009802 0.003011 -0.002611 0.003123 -0.009191 15 S -0.050825 0.012162 0.001486 -0.000361 0.001502 0.004114 16 H 0.004382 -0.001070 0.000011 -0.000100 0.000013 0.000179 7 8 9 10 11 12 1 N -0.053200 -0.052086 -0.055809 0.239647 -0.051653 -0.053212 2 C 0.003786 -0.005407 -0.009983 -0.069356 -0.005159 0.003822 3 H 0.001053 0.002758 -0.000606 -0.008638 -0.000042 -0.000492 4 H 0.006814 0.001184 -0.000337 0.002884 0.001134 0.006632 5 H -0.000453 -0.000033 -0.000923 -0.003677 0.002887 0.001028 6 C 0.437025 0.422359 0.423483 -0.072647 -0.008199 0.004263 7 H 0.609356 -0.024124 -0.021155 0.004070 -0.000244 0.007901 8 H -0.024124 0.632395 -0.008234 -0.008422 -0.000928 -0.000242 9 H -0.021155 -0.008234 0.646821 -0.004670 -0.000031 0.001905 10 C 0.004070 -0.008422 -0.004670 4.634571 0.422164 0.436969 11 H -0.000244 -0.000928 -0.000031 0.422164 0.633737 -0.024087 12 H 0.007901 -0.000242 0.001905 0.436969 -0.024087 0.610659 13 H 0.001889 -0.000016 0.001354 0.422878 -0.008245 -0.020853 14 H -0.001619 0.002921 0.001284 -0.009105 0.002868 -0.001664 15 S -0.000141 0.001799 -0.000564 0.003963 0.001793 -0.000128 16 H 0.000070 0.000022 -0.000227 0.000181 0.000022 0.000068 13 14 15 16 1 N -0.055506 0.086201 -0.050825 0.004382 2 C -0.009935 -0.009802 0.012162 -0.001070 3 H -0.000932 0.003011 0.001486 0.000011 4 H -0.000379 -0.002611 -0.000361 -0.000100 5 H -0.000616 0.003123 0.001502 0.000013 6 C -0.004558 -0.009191 0.004114 0.000179 7 H 0.001889 -0.001619 -0.000141 0.000070 8 H -0.000016 0.002921 0.001799 0.000022 9 H 0.001354 0.001284 -0.000564 -0.000227 10 C 0.422878 -0.009105 0.003963 0.000181 11 H -0.008245 0.002868 0.001793 0.000022 12 H -0.020853 -0.001664 -0.000128 0.000068 13 H 0.649028 0.001189 -0.000531 -0.000224 14 H 0.001189 0.496162 0.294048 -0.003659 15 S -0.000531 0.294048 15.658408 0.343837 16 H -0.000224 -0.003659 0.343837 0.600180 Mulliken charges: 1 1 N -0.183346 2 C -0.016016 3 H 0.030570 4 H 0.011287 5 H 0.030901 6 C 0.005234 7 H 0.028973 8 H 0.036053 9 H 0.027693 10 C 0.009189 11 H 0.033983 12 H 0.027428 13 H 0.025457 14 H 0.146842 15 S -0.270562 16 H 0.056315 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183346 2 C 0.056741 6 C 0.097952 10 C 0.096057 15 S -0.067405 APT charges: 1 1 N -0.730218 2 C 0.320279 3 H -0.009039 4 H -0.080934 5 H -0.008816 6 C 0.324588 7 H -0.082844 8 H -0.007401 9 H -0.012505 10 C 0.326513 11 H -0.008405 12 H -0.084619 13 H -0.013686 14 H 0.361695 15 S -0.326763 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730218 2 C 0.221490 6 C 0.221837 10 C 0.219804 15 S 0.067087 Electronic spatial extent (au): = 929.4599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6735 Y= -0.8315 Z= 0.0003 Tot= 2.7998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8850 YY= -39.8778 ZZ= -43.0010 XY= -2.7120 XZ= 0.0046 YZ= 0.0147 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6304 YY= 3.3768 ZZ= 0.2536 XY= -2.7120 XZ= 0.0046 YZ= 0.0147 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1561 YYY= -1.7381 ZZZ= -0.0320 XYY= 1.6767 XXY= -8.2626 XXZ= 0.0029 XZZ= -6.1631 YZZ= 0.0039 YYZ= -0.0122 XYZ= -0.0274 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8330 YYYY= -220.3646 ZZZZ= -219.9090 XXXY= -48.2674 XXXZ= -0.0911 YYYX= -27.0197 YYYZ= -0.0319 ZZZX= 0.0521 ZZZY= 0.0533 XXYY= -179.4377 XXZZ= -198.1626 YYZZ= -74.1355 XXYZ= 0.0218 YYXZ= 0.0199 ZZXY= -8.6320 N-N= 2.356415667781D+02 E-N=-1.825770972377D+03 KE= 5.723939132716D+02 Exact polarizability: 90.691 0.787 74.234 0.013 0.018 75.398 Approx polarizability: 117.866 -0.312 106.406 0.017 0.023 103.034 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000690 0.000001574 -0.000379228 2 6 0.000000027 0.000000304 0.000077216 3 1 0.000027129 0.000001704 -0.000011319 4 1 -0.000000034 -0.000000005 -0.000049986 5 1 -0.000027145 -0.000001771 -0.000011276 6 6 0.000360123 0.000677640 -0.001108286 7 1 0.000072365 -0.000299918 0.000484577 8 1 -0.000244271 -0.000407205 0.000315289 9 1 -0.000258762 -0.000073093 0.000498483 10 6 -0.000362332 -0.000683569 -0.001119767 11 1 0.000242457 0.000404764 0.000320728 12 1 -0.000067487 0.000300560 0.000485956 13 1 0.000257155 0.000078929 0.000499385 14 1 0.000000232 0.000000091 -0.000007393 15 16 -0.000000275 0.000000091 0.000005841 16 1 0.000000129 -0.000000097 -0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001119767 RMS 0.000346941 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 24 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6526306707 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6415423519 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 0.000030 Rot= 1.000000 -0.000003 -0.000016 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016597955 A.U. after 6 cycles NFock= 6 Conv=0.21D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68469996D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.74D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.63D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.91D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20063 -10.20062 -10.20061 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93967 Alpha occ. eigenvalues -- -0.72147 -0.72135 -0.71536 -0.60715 -0.48921 Alpha occ. eigenvalues -- -0.48380 -0.48341 -0.41746 -0.41005 -0.40912 Alpha occ. eigenvalues -- -0.38494 -0.37967 -0.37884 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05433 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08301 0.08847 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10614 0.10811 0.11461 0.12243 0.12464 Alpha virt. eigenvalues -- 0.13902 0.14109 0.16267 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17496 0.18314 0.19543 0.19615 0.19752 Alpha virt. eigenvalues -- 0.19827 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23230 0.24273 0.24860 0.25257 0.25610 Alpha virt. eigenvalues -- 0.26192 0.26526 0.26611 0.26632 0.27257 Alpha virt. eigenvalues -- 0.28085 0.28644 0.28727 0.28758 0.29515 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31212 0.32433 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34357 0.34399 0.35680 Alpha virt. eigenvalues -- 0.35799 0.36491 0.36867 0.37174 0.37340 Alpha virt. eigenvalues -- 0.38220 0.38881 0.38901 0.40233 0.41344 Alpha virt. eigenvalues -- 0.42184 0.42989 0.43032 0.44201 0.44654 Alpha virt. eigenvalues -- 0.44801 0.46067 0.46110 0.47096 0.47608 Alpha virt. eigenvalues -- 0.48060 0.48693 0.49199 0.49874 0.49902 Alpha virt. eigenvalues -- 0.50963 0.52642 0.53925 0.54642 0.55565 Alpha virt. eigenvalues -- 0.55781 0.56292 0.56870 0.57601 0.58194 Alpha virt. eigenvalues -- 0.59765 0.59860 0.60204 0.61201 0.63757 Alpha virt. eigenvalues -- 0.64409 0.64648 0.65127 0.67447 0.67577 Alpha virt. eigenvalues -- 0.67956 0.73410 0.73665 0.74550 0.75035 Alpha virt. eigenvalues -- 0.76833 0.78268 0.78685 0.79448 0.81232 Alpha virt. eigenvalues -- 0.81900 0.82920 0.83214 0.84266 0.87191 Alpha virt. eigenvalues -- 0.87711 0.88219 0.88338 0.88904 0.91486 Alpha virt. eigenvalues -- 0.92777 0.93323 0.93387 0.96487 0.97385 Alpha virt. eigenvalues -- 0.99218 0.99316 1.00747 1.01090 1.02730 Alpha virt. eigenvalues -- 1.03027 1.03982 1.04652 1.04831 1.05935 Alpha virt. eigenvalues -- 1.06621 1.08890 1.09457 1.09846 1.10503 Alpha virt. eigenvalues -- 1.11212 1.12301 1.12909 1.13003 1.14228 Alpha virt. eigenvalues -- 1.15962 1.16125 1.17705 1.18744 1.19121 Alpha virt. eigenvalues -- 1.21192 1.23615 1.23750 1.24687 1.24841 Alpha virt. eigenvalues -- 1.25453 1.26050 1.26633 1.29940 1.31672 Alpha virt. eigenvalues -- 1.32254 1.32283 1.32916 1.36155 1.37577 Alpha virt. eigenvalues -- 1.37912 1.38342 1.40564 1.42125 1.44175 Alpha virt. eigenvalues -- 1.44297 1.45695 1.45840 1.47260 1.47947 Alpha virt. eigenvalues -- 1.49405 1.49846 1.50244 1.56904 1.57532 Alpha virt. eigenvalues -- 1.58770 1.59964 1.60983 1.61370 1.65522 Alpha virt. eigenvalues -- 1.66235 1.67801 1.73398 1.75783 1.80038 Alpha virt. eigenvalues -- 1.80419 1.83664 1.84159 1.84514 1.88722 Alpha virt. eigenvalues -- 1.89366 1.89835 1.94995 1.98654 1.99053 Alpha virt. eigenvalues -- 2.00177 2.03426 2.04052 2.04290 2.05701 Alpha virt. eigenvalues -- 2.06758 2.07786 2.09476 2.09926 2.13870 Alpha virt. eigenvalues -- 2.14751 2.14976 2.16204 2.16566 2.17032 Alpha virt. eigenvalues -- 2.17856 2.20406 2.20828 2.22351 2.23583 Alpha virt. eigenvalues -- 2.24213 2.26021 2.26145 2.27481 2.29399 Alpha virt. eigenvalues -- 2.30045 2.31727 2.33495 2.34065 2.34458 Alpha virt. eigenvalues -- 2.37160 2.37906 2.38577 2.40561 2.42909 Alpha virt. eigenvalues -- 2.44028 2.47477 2.48429 2.51310 2.52764 Alpha virt. eigenvalues -- 2.52884 2.54420 2.54609 2.55198 2.56139 Alpha virt. eigenvalues -- 2.56758 2.57452 2.58680 2.60984 2.62243 Alpha virt. eigenvalues -- 2.66726 2.68339 2.68400 2.69342 2.70228 Alpha virt. eigenvalues -- 2.70557 2.71130 2.71312 2.73776 2.76910 Alpha virt. eigenvalues -- 2.77738 2.79552 2.81090 2.82286 2.83596 Alpha virt. eigenvalues -- 2.84481 2.87739 2.87778 2.87973 2.90000 Alpha virt. eigenvalues -- 2.90172 2.91942 2.92610 2.93065 2.94307 Alpha virt. eigenvalues -- 2.95724 2.96204 2.96565 2.99026 2.99472 Alpha virt. eigenvalues -- 3.01070 3.01583 3.02035 3.02801 3.04353 Alpha virt. eigenvalues -- 3.05422 3.06703 3.06970 3.07518 3.09834 Alpha virt. eigenvalues -- 3.12699 3.15592 3.16756 3.17833 3.18434 Alpha virt. eigenvalues -- 3.19497 3.20537 3.24699 3.25125 3.26730 Alpha virt. eigenvalues -- 3.27786 3.30963 3.31574 3.32638 3.33078 Alpha virt. eigenvalues -- 3.33151 3.35244 3.36236 3.38705 3.40094 Alpha virt. eigenvalues -- 3.40422 3.41799 3.44884 3.45177 3.46259 Alpha virt. eigenvalues -- 3.47142 3.49722 3.50217 3.55110 3.55154 Alpha virt. eigenvalues -- 3.55487 3.55702 3.58275 3.58985 3.62454 Alpha virt. eigenvalues -- 3.62714 3.66583 3.67314 3.67492 3.69630 Alpha virt. eigenvalues -- 3.74969 3.75161 3.76421 3.76769 3.81317 Alpha virt. eigenvalues -- 3.81723 3.82225 3.90692 3.90837 3.91198 Alpha virt. eigenvalues -- 3.95245 3.95827 3.96492 3.97115 3.98012 Alpha virt. eigenvalues -- 3.99958 4.01605 4.03045 4.03803 4.07603 Alpha virt. eigenvalues -- 4.09012 4.09073 4.14044 4.14169 4.21061 Alpha virt. eigenvalues -- 4.21387 4.24923 4.25788 4.29460 4.37163 Alpha virt. eigenvalues -- 4.42500 4.44127 4.48040 4.48622 4.53605 Alpha virt. eigenvalues -- 4.60467 4.81673 4.83113 4.90571 5.10903 Alpha virt. eigenvalues -- 5.11296 5.15631 5.18488 5.28447 5.28857 Alpha virt. eigenvalues -- 5.46206 5.46593 5.52483 5.52603 5.57486 Alpha virt. eigenvalues -- 5.58760 5.69118 5.69302 5.72532 5.73111 Alpha virt. eigenvalues -- 5.76934 5.77431 5.77809 5.77953 5.79579 Alpha virt. eigenvalues -- 5.81840 5.82344 5.83413 5.83623 5.84068 Alpha virt. eigenvalues -- 5.85789 5.87535 5.90519 5.90716 5.90813 Alpha virt. eigenvalues -- 5.92829 5.93005 5.93372 5.94375 5.95075 Alpha virt. eigenvalues -- 5.99722 5.99892 6.05274 6.05743 6.06066 Alpha virt. eigenvalues -- 6.06565 6.06662 6.13352 6.14363 6.17226 Alpha virt. eigenvalues -- 6.21287 6.23091 6.23608 6.23922 6.26446 Alpha virt. eigenvalues -- 6.26999 6.28009 6.30300 6.30603 6.32321 Alpha virt. eigenvalues -- 6.33581 6.35383 6.35602 6.36855 6.38200 Alpha virt. eigenvalues -- 6.38664 6.39231 6.43314 6.45973 6.46672 Alpha virt. eigenvalues -- 6.47616 6.47964 6.50209 6.51088 6.52327 Alpha virt. eigenvalues -- 6.55408 6.55857 6.59816 6.64595 6.65311 Alpha virt. eigenvalues -- 6.68522 6.68852 6.69611 6.70376 6.75023 Alpha virt. eigenvalues -- 6.75438 6.76637 6.80014 6.80519 6.82712 Alpha virt. eigenvalues -- 6.83110 6.85126 6.87530 6.88088 6.94226 Alpha virt. eigenvalues -- 6.99944 7.01220 7.01801 7.05730 7.06129 Alpha virt. eigenvalues -- 7.08633 7.16543 7.17499 7.22100 7.24505 Alpha virt. eigenvalues -- 7.25733 7.36452 7.36919 7.37522 7.38169 Alpha virt. eigenvalues -- 7.39732 7.40161 7.40286 7.42425 7.43586 Alpha virt. eigenvalues -- 7.43995 7.48290 7.48494 7.48745 7.49802 Alpha virt. eigenvalues -- 7.50112 7.50479 7.50655 7.57058 7.57556 Alpha virt. eigenvalues -- 7.63411 7.66404 7.66647 7.68747 7.72617 Alpha virt. eigenvalues -- 7.73428 7.73958 7.75604 7.78260 7.80012 Alpha virt. eigenvalues -- 7.80391 7.81532 7.82491 7.84997 7.86001 Alpha virt. eigenvalues -- 7.86254 7.95371 7.96348 7.97054 7.98680 Alpha virt. eigenvalues -- 7.98824 7.99462 8.02055 8.03407 8.04191 Alpha virt. eigenvalues -- 8.05407 8.05789 8.07824 8.09384 8.13437 Alpha virt. eigenvalues -- 8.13581 8.14238 8.14668 8.17034 8.18676 Alpha virt. eigenvalues -- 8.19314 8.19341 8.22229 8.22441 8.23616 Alpha virt. eigenvalues -- 8.23830 8.26926 8.33796 8.36406 8.36608 Alpha virt. eigenvalues -- 8.38931 8.39644 8.40307 8.41333 8.41820 Alpha virt. eigenvalues -- 8.44923 8.45795 8.48029 8.48399 8.49426 Alpha virt. eigenvalues -- 8.49663 8.51438 8.51772 8.52173 8.52834 Alpha virt. eigenvalues -- 8.54328 8.57976 8.58749 8.59075 8.60455 Alpha virt. eigenvalues -- 8.60707 8.63798 8.66975 8.67662 8.71047 Alpha virt. eigenvalues -- 8.73461 8.79459 8.85551 8.85842 8.87872 Alpha virt. eigenvalues -- 8.89566 8.89799 8.90652 8.91508 8.91906 Alpha virt. eigenvalues -- 8.93677 8.96705 8.98154 8.98392 9.00652 Alpha virt. eigenvalues -- 9.01826 9.03779 9.05576 9.06121 9.07399 Alpha virt. eigenvalues -- 9.08998 9.13378 9.13570 9.13619 9.16669 Alpha virt. eigenvalues -- 9.17139 9.23304 9.31600 9.42782 9.43707 Alpha virt. eigenvalues -- 9.48859 9.67706 9.72865 9.73520 9.76990 Alpha virt. eigenvalues -- 9.79215 9.79608 9.81276 9.83803 9.84669 Alpha virt. eigenvalues -- 9.85338 9.88133 9.88655 9.88927 9.90392 Alpha virt. eigenvalues -- 9.91197 9.92949 9.95137 9.95524 10.12151 Alpha virt. eigenvalues -- 10.12598 10.13115 10.22536 10.22593 10.25946 Alpha virt. eigenvalues -- 10.27651 10.28213 10.32753 10.40845 10.42973 Alpha virt. eigenvalues -- 10.44852 10.46052 10.58280 10.58710 10.62299 Alpha virt. eigenvalues -- 10.62431 10.68573 10.71198 10.78001 11.01351 Alpha virt. eigenvalues -- 11.35762 11.35889 12.09025 12.29645 12.33113 Alpha virt. eigenvalues -- 12.33815 12.35101 12.35590 12.44281 13.29091 Alpha virt. eigenvalues -- 13.36594 13.36876 24.76583 28.76146 29.05414 Alpha virt. eigenvalues -- 29.09798 29.09985 29.14187 29.18874 38.10149 Alpha virt. eigenvalues -- 84.18534 148.14883 148.15317 148.15663 197.46197 Alpha virt. eigenvalues -- 451.22642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929281 0.221941 -0.054302 -0.052067 -0.054253 0.236760 2 C 0.221941 4.663987 0.427898 0.434042 0.427887 -0.068327 3 H -0.054302 0.427898 0.636287 -0.021938 -0.012723 -0.003645 4 H -0.052067 0.434042 -0.021938 0.632877 -0.022231 0.003139 5 H -0.054253 0.427887 -0.012723 -0.022231 0.636333 -0.008365 6 C 0.236760 -0.068327 -0.003645 0.003139 -0.008365 4.637546 7 H -0.053686 0.003701 0.001027 0.006699 -0.000472 0.438027 8 H -0.051626 -0.005319 0.002731 0.001158 -0.000039 0.421554 9 H -0.055404 -0.009756 -0.000596 -0.000336 -0.000913 0.422432 10 C 0.237696 -0.069819 -0.008665 0.002918 -0.003811 -0.072645 11 H -0.052111 -0.005246 -0.000036 0.001160 0.002918 -0.008393 12 H -0.052721 0.003906 -0.000473 0.006746 0.001055 0.004323 13 H -0.055909 -0.010162 -0.000941 -0.000380 -0.000626 -0.004493 14 H 0.086220 -0.009805 0.002990 -0.002611 0.003145 -0.009297 15 S -0.050822 0.012161 0.001492 -0.000362 0.001495 0.004144 16 H 0.004383 -0.001070 0.000012 -0.000100 0.000012 0.000177 7 8 9 10 11 12 1 N -0.053686 -0.051626 -0.055404 0.237696 -0.052111 -0.052721 2 C 0.003701 -0.005319 -0.009756 -0.069819 -0.005246 0.003906 3 H 0.001027 0.002731 -0.000596 -0.008665 -0.000036 -0.000473 4 H 0.006699 0.001158 -0.000336 0.002918 0.001160 0.006746 5 H -0.000472 -0.000039 -0.000913 -0.003811 0.002918 0.001055 6 C 0.438027 0.421554 0.422432 -0.072645 -0.008393 0.004323 7 H 0.608868 -0.023862 -0.020885 0.004008 -0.000265 0.007902 8 H -0.023862 0.633335 -0.008265 -0.008228 -0.000928 -0.000222 9 H -0.020885 -0.008265 0.648407 -0.004740 -0.000042 0.001892 10 C 0.004008 -0.008228 -0.004740 4.637877 0.422972 0.435963 11 H -0.000265 -0.000928 -0.000042 0.422972 0.632807 -0.024351 12 H 0.007902 -0.000222 0.001892 0.435963 -0.024351 0.611156 13 H 0.001901 -0.000005 0.001354 0.423927 -0.008215 -0.021122 14 H -0.001601 0.002906 0.001313 -0.009006 0.002880 -0.001682 15 S -0.000144 0.001766 -0.000571 0.003938 0.001827 -0.000124 16 H 0.000068 0.000019 -0.000228 0.000183 0.000025 0.000070 13 14 15 16 1 N -0.055909 0.086220 -0.050822 0.004383 2 C -0.010162 -0.009805 0.012161 -0.001070 3 H -0.000941 0.002990 0.001492 0.000012 4 H -0.000380 -0.002611 -0.000362 -0.000100 5 H -0.000626 0.003145 0.001495 0.000012 6 C -0.004493 -0.009297 0.004144 0.000177 7 H 0.001901 -0.001601 -0.000144 0.000068 8 H -0.000005 0.002906 0.001766 0.000019 9 H 0.001354 0.001313 -0.000571 -0.000228 10 C 0.423927 -0.009006 0.003938 0.000183 11 H -0.008215 0.002880 0.001827 0.000025 12 H -0.021122 -0.001682 -0.000124 0.000070 13 H 0.647457 0.001161 -0.000524 -0.000223 14 H 0.001161 0.496175 0.294045 -0.003659 15 S -0.000524 0.294045 15.658406 0.343837 16 H -0.000223 -0.003659 0.343837 0.600180 Mulliken charges: 1 1 N -0.183378 2 C -0.016017 3 H 0.030884 4 H 0.011287 5 H 0.030589 6 C 0.007062 7 H 0.028716 8 H 0.035025 9 H 0.026340 10 C 0.007432 11 H 0.034999 12 H 0.027682 13 H 0.026802 14 H 0.146826 15 S -0.270564 16 H 0.056315 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183378 2 C 0.056743 6 C 0.097143 10 C 0.096915 15 S -0.067423 APT charges: 1 1 N -0.730219 2 C 0.320280 3 H -0.008813 4 H -0.080935 5 H -0.009043 6 C 0.325064 7 H -0.082808 8 H -0.008013 9 H -0.013350 10 C 0.326037 11 H -0.007789 12 H -0.084659 13 H -0.012839 14 H 0.361696 15 S -0.326764 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730219 2 C 0.221489 6 C 0.220893 10 C 0.220750 15 S 0.067087 Electronic spatial extent (au): = 929.4599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6736 Y= -0.8315 Z= 0.0027 Tot= 2.7999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8849 YY= -39.8778 ZZ= -43.0010 XY= -2.7120 XZ= 0.0158 YZ= -0.0194 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6303 YY= 3.3768 ZZ= 0.2536 XY= -2.7120 XZ= 0.0158 YZ= -0.0194 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1566 YYY= -1.7381 ZZZ= 0.0080 XYY= 1.6766 XXY= -8.2627 XXZ= -0.0282 XZZ= -6.1630 YZZ= 0.0039 YYZ= 0.0062 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8321 YYYY= -220.3649 ZZZZ= -219.9092 XXXY= -48.2669 XXXZ= -0.0704 YYYX= -27.0194 YYYZ= 0.0309 ZZZX= 0.0496 ZZZY= -0.0828 XXYY= -179.4376 XXZZ= -198.1626 YYZZ= -74.1356 XXYZ= 0.0167 YYXZ= 0.0150 ZZXY= -8.6324 N-N= 2.356415423519D+02 E-N=-1.825770929662D+03 KE= 5.723939125095D+02 Exact polarizability: 90.691 0.787 74.234 0.040 -0.015 75.398 Approx polarizability: 117.866 -0.313 106.406 0.073 -0.035 103.034 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000357 -0.000000220 -0.000051378 2 6 0.000000131 0.000000146 -0.000034830 3 1 -0.000054517 0.000036378 0.000007597 4 1 -0.000000039 0.000000035 0.000082449 5 1 0.000054487 -0.000036427 0.000007644 6 6 0.000681347 -0.000138443 0.000171404 7 1 0.000058335 -0.000171005 0.000400214 8 1 -0.000499663 0.000528259 -0.000061771 9 1 -0.000435189 -0.000176399 -0.000514848 10 6 -0.000675489 0.000136272 0.000165544 11 1 0.000496679 -0.000529314 -0.000057249 12 1 -0.000058010 0.000170350 0.000399769 13 1 0.000432271 0.000180309 -0.000513421 14 1 0.000000119 0.000000079 -0.000008852 15 16 -0.000000235 0.000000080 0.000010580 16 1 0.000000130 -0.000000101 -0.000002852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681347 RMS 0.000268128 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 25 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6526306707 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6415423520 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 -0.000030 Rot= 1.000000 0.000003 0.000016 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016597955 A.U. after 6 cycles NFock= 6 Conv=0.21D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68469995D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.74D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.62D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.89D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20063 -10.20062 -10.20061 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93967 Alpha occ. eigenvalues -- -0.72147 -0.72135 -0.71536 -0.60715 -0.48921 Alpha occ. eigenvalues -- -0.48380 -0.48341 -0.41746 -0.41005 -0.40912 Alpha occ. eigenvalues -- -0.38494 -0.37967 -0.37884 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05433 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08301 0.08847 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10614 0.10811 0.11461 0.12243 0.12464 Alpha virt. eigenvalues -- 0.13902 0.14109 0.16267 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17496 0.18314 0.19543 0.19615 0.19752 Alpha virt. eigenvalues -- 0.19827 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23230 0.24273 0.24860 0.25257 0.25610 Alpha virt. eigenvalues -- 0.26192 0.26526 0.26611 0.26632 0.27257 Alpha virt. eigenvalues -- 0.28085 0.28644 0.28727 0.28758 0.29515 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31212 0.32433 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34357 0.34399 0.35680 Alpha virt. eigenvalues -- 0.35799 0.36491 0.36867 0.37174 0.37340 Alpha virt. eigenvalues -- 0.38220 0.38881 0.38901 0.40233 0.41344 Alpha virt. eigenvalues -- 0.42184 0.42989 0.43032 0.44201 0.44654 Alpha virt. eigenvalues -- 0.44801 0.46067 0.46110 0.47096 0.47608 Alpha virt. eigenvalues -- 0.48060 0.48693 0.49199 0.49874 0.49902 Alpha virt. eigenvalues -- 0.50963 0.52642 0.53925 0.54642 0.55565 Alpha virt. eigenvalues -- 0.55781 0.56292 0.56870 0.57601 0.58194 Alpha virt. eigenvalues -- 0.59765 0.59860 0.60204 0.61201 0.63757 Alpha virt. eigenvalues -- 0.64409 0.64648 0.65127 0.67447 0.67577 Alpha virt. eigenvalues -- 0.67956 0.73410 0.73665 0.74550 0.75035 Alpha virt. eigenvalues -- 0.76833 0.78268 0.78685 0.79448 0.81232 Alpha virt. eigenvalues -- 0.81900 0.82920 0.83214 0.84266 0.87191 Alpha virt. eigenvalues -- 0.87711 0.88219 0.88338 0.88904 0.91486 Alpha virt. eigenvalues -- 0.92777 0.93323 0.93387 0.96487 0.97385 Alpha virt. eigenvalues -- 0.99218 0.99316 1.00747 1.01090 1.02730 Alpha virt. eigenvalues -- 1.03027 1.03982 1.04652 1.04831 1.05935 Alpha virt. eigenvalues -- 1.06621 1.08890 1.09457 1.09846 1.10503 Alpha virt. eigenvalues -- 1.11212 1.12301 1.12909 1.13003 1.14228 Alpha virt. eigenvalues -- 1.15962 1.16125 1.17705 1.18744 1.19121 Alpha virt. eigenvalues -- 1.21192 1.23615 1.23750 1.24687 1.24841 Alpha virt. eigenvalues -- 1.25453 1.26050 1.26633 1.29940 1.31672 Alpha virt. eigenvalues -- 1.32254 1.32283 1.32916 1.36155 1.37577 Alpha virt. eigenvalues -- 1.37912 1.38342 1.40564 1.42125 1.44175 Alpha virt. eigenvalues -- 1.44297 1.45695 1.45840 1.47260 1.47947 Alpha virt. eigenvalues -- 1.49405 1.49846 1.50244 1.56904 1.57532 Alpha virt. eigenvalues -- 1.58770 1.59964 1.60983 1.61370 1.65522 Alpha virt. eigenvalues -- 1.66235 1.67801 1.73398 1.75783 1.80038 Alpha virt. eigenvalues -- 1.80419 1.83664 1.84159 1.84514 1.88722 Alpha virt. eigenvalues -- 1.89366 1.89835 1.94995 1.98654 1.99053 Alpha virt. eigenvalues -- 2.00177 2.03426 2.04052 2.04290 2.05701 Alpha virt. eigenvalues -- 2.06758 2.07786 2.09476 2.09926 2.13870 Alpha virt. eigenvalues -- 2.14751 2.14976 2.16204 2.16566 2.17032 Alpha virt. eigenvalues -- 2.17856 2.20406 2.20828 2.22351 2.23583 Alpha virt. eigenvalues -- 2.24213 2.26021 2.26145 2.27481 2.29399 Alpha virt. eigenvalues -- 2.30045 2.31727 2.33495 2.34065 2.34458 Alpha virt. eigenvalues -- 2.37160 2.37906 2.38577 2.40561 2.42909 Alpha virt. eigenvalues -- 2.44028 2.47477 2.48429 2.51310 2.52764 Alpha virt. eigenvalues -- 2.52884 2.54420 2.54609 2.55198 2.56139 Alpha virt. eigenvalues -- 2.56758 2.57452 2.58680 2.60984 2.62243 Alpha virt. eigenvalues -- 2.66726 2.68339 2.68400 2.69342 2.70228 Alpha virt. eigenvalues -- 2.70557 2.71130 2.71312 2.73776 2.76910 Alpha virt. eigenvalues -- 2.77738 2.79552 2.81090 2.82286 2.83596 Alpha virt. eigenvalues -- 2.84481 2.87739 2.87778 2.87973 2.90000 Alpha virt. eigenvalues -- 2.90172 2.91942 2.92610 2.93065 2.94307 Alpha virt. eigenvalues -- 2.95724 2.96204 2.96565 2.99026 2.99472 Alpha virt. eigenvalues -- 3.01070 3.01583 3.02035 3.02801 3.04353 Alpha virt. eigenvalues -- 3.05422 3.06703 3.06970 3.07518 3.09834 Alpha virt. eigenvalues -- 3.12699 3.15592 3.16756 3.17833 3.18434 Alpha virt. eigenvalues -- 3.19497 3.20537 3.24699 3.25125 3.26730 Alpha virt. eigenvalues -- 3.27786 3.30963 3.31574 3.32638 3.33078 Alpha virt. eigenvalues -- 3.33151 3.35244 3.36236 3.38705 3.40094 Alpha virt. eigenvalues -- 3.40422 3.41799 3.44884 3.45177 3.46259 Alpha virt. eigenvalues -- 3.47142 3.49722 3.50217 3.55110 3.55154 Alpha virt. eigenvalues -- 3.55487 3.55702 3.58275 3.58985 3.62454 Alpha virt. eigenvalues -- 3.62714 3.66583 3.67314 3.67492 3.69630 Alpha virt. eigenvalues -- 3.74969 3.75161 3.76421 3.76769 3.81317 Alpha virt. eigenvalues -- 3.81723 3.82225 3.90692 3.90837 3.91198 Alpha virt. eigenvalues -- 3.95245 3.95827 3.96492 3.97115 3.98012 Alpha virt. eigenvalues -- 3.99958 4.01605 4.03045 4.03803 4.07603 Alpha virt. eigenvalues -- 4.09012 4.09073 4.14044 4.14169 4.21061 Alpha virt. eigenvalues -- 4.21387 4.24923 4.25788 4.29460 4.37163 Alpha virt. eigenvalues -- 4.42500 4.44127 4.48040 4.48622 4.53605 Alpha virt. eigenvalues -- 4.60467 4.81673 4.83113 4.90571 5.10903 Alpha virt. eigenvalues -- 5.11296 5.15631 5.18488 5.28447 5.28857 Alpha virt. eigenvalues -- 5.46206 5.46593 5.52483 5.52603 5.57486 Alpha virt. eigenvalues -- 5.58760 5.69118 5.69302 5.72532 5.73111 Alpha virt. eigenvalues -- 5.76934 5.77431 5.77809 5.77953 5.79579 Alpha virt. eigenvalues -- 5.81840 5.82344 5.83413 5.83623 5.84068 Alpha virt. eigenvalues -- 5.85789 5.87535 5.90519 5.90716 5.90813 Alpha virt. eigenvalues -- 5.92829 5.93005 5.93372 5.94375 5.95075 Alpha virt. eigenvalues -- 5.99722 5.99892 6.05274 6.05743 6.06066 Alpha virt. eigenvalues -- 6.06565 6.06662 6.13352 6.14363 6.17226 Alpha virt. eigenvalues -- 6.21287 6.23091 6.23608 6.23922 6.26446 Alpha virt. eigenvalues -- 6.26999 6.28009 6.30300 6.30603 6.32321 Alpha virt. eigenvalues -- 6.33581 6.35383 6.35602 6.36855 6.38200 Alpha virt. eigenvalues -- 6.38664 6.39231 6.43314 6.45973 6.46672 Alpha virt. eigenvalues -- 6.47616 6.47964 6.50209 6.51088 6.52327 Alpha virt. eigenvalues -- 6.55408 6.55857 6.59816 6.64595 6.65311 Alpha virt. eigenvalues -- 6.68522 6.68852 6.69611 6.70376 6.75023 Alpha virt. eigenvalues -- 6.75438 6.76637 6.80014 6.80519 6.82712 Alpha virt. eigenvalues -- 6.83110 6.85126 6.87530 6.88088 6.94226 Alpha virt. eigenvalues -- 6.99944 7.01220 7.01801 7.05730 7.06129 Alpha virt. eigenvalues -- 7.08633 7.16543 7.17499 7.22100 7.24505 Alpha virt. eigenvalues -- 7.25733 7.36452 7.36919 7.37522 7.38169 Alpha virt. eigenvalues -- 7.39732 7.40161 7.40286 7.42425 7.43586 Alpha virt. eigenvalues -- 7.43995 7.48290 7.48494 7.48745 7.49802 Alpha virt. eigenvalues -- 7.50112 7.50479 7.50655 7.57058 7.57556 Alpha virt. eigenvalues -- 7.63411 7.66404 7.66647 7.68747 7.72617 Alpha virt. eigenvalues -- 7.73428 7.73958 7.75604 7.78260 7.80012 Alpha virt. eigenvalues -- 7.80391 7.81532 7.82491 7.84997 7.86001 Alpha virt. eigenvalues -- 7.86254 7.95371 7.96348 7.97054 7.98680 Alpha virt. eigenvalues -- 7.98824 7.99462 8.02055 8.03407 8.04191 Alpha virt. eigenvalues -- 8.05407 8.05789 8.07824 8.09384 8.13437 Alpha virt. eigenvalues -- 8.13581 8.14238 8.14668 8.17034 8.18676 Alpha virt. eigenvalues -- 8.19314 8.19341 8.22229 8.22441 8.23616 Alpha virt. eigenvalues -- 8.23830 8.26926 8.33796 8.36406 8.36608 Alpha virt. eigenvalues -- 8.38931 8.39644 8.40307 8.41333 8.41820 Alpha virt. eigenvalues -- 8.44923 8.45795 8.48029 8.48399 8.49426 Alpha virt. eigenvalues -- 8.49663 8.51438 8.51772 8.52173 8.52834 Alpha virt. eigenvalues -- 8.54328 8.57976 8.58749 8.59075 8.60455 Alpha virt. eigenvalues -- 8.60707 8.63798 8.66975 8.67662 8.71047 Alpha virt. eigenvalues -- 8.73461 8.79459 8.85551 8.85842 8.87872 Alpha virt. eigenvalues -- 8.89566 8.89799 8.90652 8.91508 8.91906 Alpha virt. eigenvalues -- 8.93677 8.96705 8.98154 8.98392 9.00652 Alpha virt. eigenvalues -- 9.01826 9.03779 9.05576 9.06121 9.07399 Alpha virt. eigenvalues -- 9.08998 9.13378 9.13570 9.13619 9.16669 Alpha virt. eigenvalues -- 9.17139 9.23304 9.31600 9.42782 9.43707 Alpha virt. eigenvalues -- 9.48859 9.67706 9.72865 9.73520 9.76990 Alpha virt. eigenvalues -- 9.79215 9.79608 9.81276 9.83803 9.84669 Alpha virt. eigenvalues -- 9.85338 9.88133 9.88655 9.88927 9.90392 Alpha virt. eigenvalues -- 9.91197 9.92949 9.95137 9.95524 10.12151 Alpha virt. eigenvalues -- 10.12598 10.13115 10.22536 10.22593 10.25946 Alpha virt. eigenvalues -- 10.27651 10.28213 10.32753 10.40845 10.42973 Alpha virt. eigenvalues -- 10.44852 10.46052 10.58280 10.58710 10.62299 Alpha virt. eigenvalues -- 10.62431 10.68573 10.71198 10.78001 11.01351 Alpha virt. eigenvalues -- 11.35762 11.35889 12.09025 12.29645 12.33113 Alpha virt. eigenvalues -- 12.33815 12.35101 12.35590 12.44281 13.29091 Alpha virt. eigenvalues -- 13.36594 13.36876 24.76583 28.76146 29.05414 Alpha virt. eigenvalues -- 29.09798 29.09985 29.14187 29.18874 38.10149 Alpha virt. eigenvalues -- 84.18534 148.14883 148.15317 148.15663 197.46197 Alpha virt. eigenvalues -- 451.22642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929281 0.221941 -0.054253 -0.052067 -0.054302 0.237696 2 C 0.221941 4.663987 0.427887 0.434042 0.427898 -0.069819 3 H -0.054253 0.427887 0.636333 -0.022231 -0.012723 -0.003811 4 H -0.052067 0.434042 -0.022231 0.632877 -0.021938 0.002918 5 H -0.054302 0.427898 -0.012723 -0.021938 0.636287 -0.008665 6 C 0.237696 -0.069819 -0.003811 0.002918 -0.008665 4.637877 7 H -0.052721 0.003906 0.001055 0.006746 -0.000473 0.435963 8 H -0.052111 -0.005246 0.002918 0.001160 -0.000036 0.422972 9 H -0.055909 -0.010162 -0.000626 -0.000380 -0.000941 0.423927 10 C 0.236760 -0.068327 -0.008365 0.003139 -0.003645 -0.072645 11 H -0.051626 -0.005319 -0.000039 0.001158 0.002731 -0.008228 12 H -0.053686 0.003701 -0.000472 0.006699 0.001027 0.004008 13 H -0.055404 -0.009756 -0.000913 -0.000336 -0.000596 -0.004740 14 H 0.086220 -0.009805 0.003145 -0.002611 0.002990 -0.009006 15 S -0.050822 0.012161 0.001495 -0.000362 0.001492 0.003938 16 H 0.004383 -0.001070 0.000012 -0.000100 0.000012 0.000183 7 8 9 10 11 12 1 N -0.052721 -0.052111 -0.055909 0.236760 -0.051626 -0.053686 2 C 0.003906 -0.005246 -0.010162 -0.068327 -0.005319 0.003701 3 H 0.001055 0.002918 -0.000626 -0.008365 -0.000039 -0.000472 4 H 0.006746 0.001160 -0.000380 0.003139 0.001158 0.006699 5 H -0.000473 -0.000036 -0.000941 -0.003645 0.002731 0.001027 6 C 0.435963 0.422972 0.423927 -0.072645 -0.008228 0.004008 7 H 0.611156 -0.024351 -0.021122 0.004323 -0.000222 0.007902 8 H -0.024351 0.632807 -0.008215 -0.008393 -0.000928 -0.000265 9 H -0.021122 -0.008215 0.647457 -0.004493 -0.000005 0.001901 10 C 0.004323 -0.008393 -0.004493 4.637546 0.421554 0.438027 11 H -0.000222 -0.000928 -0.000005 0.421554 0.633335 -0.023862 12 H 0.007902 -0.000265 0.001901 0.438027 -0.023862 0.608868 13 H 0.001892 -0.000042 0.001354 0.422432 -0.008265 -0.020885 14 H -0.001682 0.002880 0.001161 -0.009297 0.002906 -0.001601 15 S -0.000124 0.001827 -0.000524 0.004144 0.001766 -0.000144 16 H 0.000070 0.000025 -0.000223 0.000177 0.000019 0.000068 13 14 15 16 1 N -0.055404 0.086220 -0.050822 0.004383 2 C -0.009756 -0.009805 0.012161 -0.001070 3 H -0.000913 0.003145 0.001495 0.000012 4 H -0.000336 -0.002611 -0.000362 -0.000100 5 H -0.000596 0.002990 0.001492 0.000012 6 C -0.004740 -0.009006 0.003938 0.000183 7 H 0.001892 -0.001682 -0.000124 0.000070 8 H -0.000042 0.002880 0.001827 0.000025 9 H 0.001354 0.001161 -0.000524 -0.000223 10 C 0.422432 -0.009297 0.004144 0.000177 11 H -0.008265 0.002906 0.001766 0.000019 12 H -0.020885 -0.001601 -0.000144 0.000068 13 H 0.648407 0.001313 -0.000571 -0.000228 14 H 0.001313 0.496175 0.294045 -0.003659 15 S -0.000571 0.294045 15.658406 0.343837 16 H -0.000228 -0.003659 0.343837 0.600180 Mulliken charges: 1 1 N -0.183378 2 C -0.016017 3 H 0.030589 4 H 0.011287 5 H 0.030884 6 C 0.007432 7 H 0.027682 8 H 0.034999 9 H 0.026802 10 C 0.007062 11 H 0.035025 12 H 0.028716 13 H 0.026340 14 H 0.146826 15 S -0.270564 16 H 0.056315 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183378 2 C 0.056743 6 C 0.096915 10 C 0.097143 15 S -0.067423 APT charges: 1 1 N -0.730219 2 C 0.320280 3 H -0.009043 4 H -0.080935 5 H -0.008813 6 C 0.326037 7 H -0.084659 8 H -0.007789 9 H -0.012839 10 C 0.325064 11 H -0.008013 12 H -0.082808 13 H -0.013350 14 H 0.361696 15 S -0.326764 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730219 2 C 0.221489 6 C 0.220750 10 C 0.220893 15 S 0.067087 Electronic spatial extent (au): = 929.4599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6736 Y= -0.8315 Z= -0.0027 Tot= 2.7999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8849 YY= -39.8778 ZZ= -43.0010 XY= -2.7120 XZ= -0.0158 YZ= 0.0194 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6303 YY= 3.3768 ZZ= 0.2536 XY= -2.7120 XZ= -0.0158 YZ= 0.0194 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1566 YYY= -1.7381 ZZZ= -0.0080 XYY= 1.6766 XXY= -8.2627 XXZ= 0.0282 XZZ= -6.1630 YZZ= 0.0039 YYZ= -0.0062 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8321 YYYY= -220.3649 ZZZZ= -219.9092 XXXY= -48.2669 XXXZ= 0.0704 YYYX= -27.0194 YYYZ= -0.0309 ZZZX= -0.0496 ZZZY= 0.0828 XXYY= -179.4376 XXZZ= -198.1626 YYZZ= -74.1356 XXYZ= -0.0167 YYXZ= -0.0150 ZZXY= -8.6324 N-N= 2.356415423520D+02 E-N=-1.825770929660D+03 KE= 5.723939125094D+02 Exact polarizability: 90.691 0.787 74.234 -0.040 0.015 75.398 Approx polarizability: 117.866 -0.313 106.406 -0.073 0.035 103.034 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000357 -0.000000220 0.000051378 2 6 0.000000131 0.000000146 0.000034830 3 1 0.000054487 -0.000036427 -0.000007644 4 1 -0.000000039 0.000000034 -0.000082449 5 1 -0.000054516 0.000036378 -0.000007597 6 6 -0.000675489 0.000136272 -0.000165544 7 1 -0.000058010 0.000170350 -0.000399769 8 1 0.000496678 -0.000529314 0.000057249 9 1 0.000432271 0.000180309 0.000513421 10 6 0.000681347 -0.000138443 -0.000171404 11 1 -0.000499663 0.000528260 0.000061771 12 1 0.000058335 -0.000171005 -0.000400214 13 1 -0.000435189 -0.000176399 0.000514849 14 1 0.000000119 0.000000079 0.000008852 15 16 -0.000000235 0.000000080 -0.000010580 16 1 0.000000130 -0.000000101 0.000002852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681347 RMS 0.000268128 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 25 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6529992387 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6419105252 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.91D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= -0.000001 0.000033 0.000000 Rot= 1.000000 0.000000 0.000000 0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016597936 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68601999D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.00D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.61D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.41D-04 4.53D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.46D-06 2.36D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.80D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.55D-12 3.40D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.86D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.63D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20063 -10.20063 -10.20062 Alpha occ. eigenvalues -- -7.91268 -5.87552 -5.87245 -5.86775 -0.93967 Alpha occ. eigenvalues -- -0.72150 -0.72133 -0.71536 -0.60714 -0.48919 Alpha occ. eigenvalues -- -0.48365 -0.48358 -0.41742 -0.40971 -0.40950 Alpha occ. eigenvalues -- -0.38494 -0.37973 -0.37880 -0.34589 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01027 0.01496 0.01701 0.03138 Alpha virt. eigenvalues -- 0.04157 0.04405 0.04802 0.05434 0.05914 Alpha virt. eigenvalues -- 0.06220 0.08296 0.08848 0.08932 0.10091 Alpha virt. eigenvalues -- 0.10611 0.10818 0.11462 0.12245 0.12457 Alpha virt. eigenvalues -- 0.13911 0.14098 0.16267 0.16652 0.16927 Alpha virt. eigenvalues -- 0.17494 0.18317 0.19540 0.19612 0.19758 Alpha virt. eigenvalues -- 0.19817 0.20399 0.20970 0.21984 0.22765 Alpha virt. eigenvalues -- 0.23228 0.24276 0.24852 0.25259 0.25618 Alpha virt. eigenvalues -- 0.26181 0.26517 0.26623 0.26635 0.27257 Alpha virt. eigenvalues -- 0.28089 0.28648 0.28727 0.28761 0.29507 Alpha virt. eigenvalues -- 0.29691 0.30080 0.31213 0.32435 0.32918 Alpha virt. eigenvalues -- 0.33400 0.33625 0.34367 0.34386 0.35673 Alpha virt. eigenvalues -- 0.35801 0.36492 0.36864 0.37172 0.37344 Alpha virt. eigenvalues -- 0.38217 0.38882 0.38903 0.40219 0.41367 Alpha virt. eigenvalues -- 0.42184 0.42982 0.43044 0.44173 0.44635 Alpha virt. eigenvalues -- 0.44809 0.46070 0.46078 0.47114 0.47606 Alpha virt. eigenvalues -- 0.48101 0.48690 0.49203 0.49865 0.49892 Alpha virt. eigenvalues -- 0.50960 0.52633 0.53861 0.54710 0.55572 Alpha virt. eigenvalues -- 0.55754 0.56321 0.56890 0.57605 0.58161 Alpha virt. eigenvalues -- 0.59774 0.59844 0.60208 0.61180 0.63814 Alpha virt. eigenvalues -- 0.64336 0.64668 0.65155 0.67438 0.67551 Alpha virt. eigenvalues -- 0.67977 0.73413 0.73679 0.74558 0.75035 Alpha virt. eigenvalues -- 0.76832 0.78266 0.78690 0.79436 0.81230 Alpha virt. eigenvalues -- 0.81899 0.82928 0.83200 0.84256 0.87192 Alpha virt. eigenvalues -- 0.87688 0.88226 0.88357 0.88907 0.91504 Alpha virt. eigenvalues -- 0.92790 0.93327 0.93357 0.96508 0.97399 Alpha virt. eigenvalues -- 0.99224 0.99279 1.00733 1.01120 1.02740 Alpha virt. eigenvalues -- 1.03013 1.04051 1.04586 1.04812 1.05967 Alpha virt. eigenvalues -- 1.06619 1.08887 1.09460 1.09831 1.10482 Alpha virt. eigenvalues -- 1.11225 1.12302 1.12886 1.13018 1.14208 Alpha virt. eigenvalues -- 1.15961 1.16139 1.17720 1.18747 1.19093 Alpha virt. eigenvalues -- 1.21178 1.23674 1.23759 1.24660 1.24802 Alpha virt. eigenvalues -- 1.25441 1.26071 1.26629 1.29862 1.31728 Alpha virt. eigenvalues -- 1.32266 1.32296 1.32910 1.36132 1.37568 Alpha virt. eigenvalues -- 1.37944 1.38366 1.40558 1.42074 1.44138 Alpha virt. eigenvalues -- 1.44279 1.45666 1.45835 1.47296 1.48025 Alpha virt. eigenvalues -- 1.49382 1.49826 1.50282 1.56879 1.57574 Alpha virt. eigenvalues -- 1.58719 1.59968 1.60976 1.61395 1.65512 Alpha virt. eigenvalues -- 1.66217 1.67804 1.73404 1.75780 1.79963 Alpha virt. eigenvalues -- 1.80495 1.83701 1.84083 1.84555 1.88897 Alpha virt. eigenvalues -- 1.89352 1.89704 1.95009 1.98628 1.99047 Alpha virt. eigenvalues -- 2.00180 2.03337 2.04144 2.04293 2.05729 Alpha virt. eigenvalues -- 2.06753 2.07755 2.09470 2.09950 2.13856 Alpha virt. eigenvalues -- 2.14845 2.14936 2.16123 2.16676 2.17000 Alpha virt. eigenvalues -- 2.17881 2.20351 2.20814 2.22357 2.23577 Alpha virt. eigenvalues -- 2.24142 2.26040 2.26144 2.27467 2.29466 Alpha virt. eigenvalues -- 2.29998 2.31795 2.33499 2.34127 2.34430 Alpha virt. eigenvalues -- 2.37141 2.37936 2.38600 2.40550 2.42898 Alpha virt. eigenvalues -- 2.44024 2.47500 2.48330 2.51388 2.52808 Alpha virt. eigenvalues -- 2.52867 2.54403 2.54627 2.55284 2.56176 Alpha virt. eigenvalues -- 2.56767 2.57331 2.58675 2.60948 2.62249 Alpha virt. eigenvalues -- 2.66708 2.68344 2.68358 2.69353 2.70243 Alpha virt. eigenvalues -- 2.70549 2.71098 2.71342 2.73779 2.76915 Alpha virt. eigenvalues -- 2.77770 2.79552 2.81127 2.82324 2.83584 Alpha virt. eigenvalues -- 2.84427 2.87745 2.87785 2.87932 2.89978 Alpha virt. eigenvalues -- 2.90055 2.91962 2.92569 2.93105 2.94381 Alpha virt. eigenvalues -- 2.95747 2.96194 2.96522 2.99057 2.99538 Alpha virt. eigenvalues -- 3.01228 3.01467 3.01983 3.02830 3.04357 Alpha virt. eigenvalues -- 3.05278 3.06839 3.06906 3.07507 3.09775 Alpha virt. eigenvalues -- 3.12703 3.15554 3.16877 3.17789 3.18420 Alpha virt. eigenvalues -- 3.19473 3.20520 3.24700 3.25099 3.26784 Alpha virt. eigenvalues -- 3.27714 3.30983 3.31674 3.32542 3.33119 Alpha virt. eigenvalues -- 3.33119 3.35270 3.36273 3.38650 3.40140 Alpha virt. eigenvalues -- 3.40407 3.41757 3.45082 3.45140 3.46149 Alpha virt. eigenvalues -- 3.47085 3.49720 3.50237 3.55063 3.55228 Alpha virt. eigenvalues -- 3.55482 3.55679 3.58345 3.58938 3.62443 Alpha virt. eigenvalues -- 3.62718 3.66484 3.67340 3.67624 3.69586 Alpha virt. eigenvalues -- 3.75011 3.75104 3.76411 3.76789 3.81354 Alpha virt. eigenvalues -- 3.81622 3.82337 3.90717 3.90880 3.91148 Alpha virt. eigenvalues -- 3.95292 3.95866 3.96367 3.97027 3.98158 Alpha virt. eigenvalues -- 3.99953 4.01555 4.03051 4.03756 4.07586 Alpha virt. eigenvalues -- 4.09031 4.09039 4.14126 4.14129 4.20982 Alpha virt. eigenvalues -- 4.21457 4.24927 4.25781 4.29462 4.37110 Alpha virt. eigenvalues -- 4.42488 4.44203 4.48070 4.48592 4.53605 Alpha virt. eigenvalues -- 4.60498 4.81520 4.83245 4.90565 5.10890 Alpha virt. eigenvalues -- 5.11312 5.15634 5.18470 5.28610 5.28717 Alpha virt. eigenvalues -- 5.46385 5.46395 5.52452 5.52629 5.57491 Alpha virt. eigenvalues -- 5.58765 5.69101 5.69340 5.72529 5.73116 Alpha virt. eigenvalues -- 5.76960 5.77464 5.77842 5.77918 5.79520 Alpha virt. eigenvalues -- 5.81840 5.82333 5.83384 5.83628 5.84088 Alpha virt. eigenvalues -- 5.85795 5.87525 5.90454 5.90764 5.90807 Alpha virt. eigenvalues -- 5.93030 5.93031 5.93201 5.94362 5.95056 Alpha virt. eigenvalues -- 5.99811 5.99815 6.05291 6.05745 6.06113 Alpha virt. eigenvalues -- 6.06568 6.06573 6.13446 6.14252 6.17264 Alpha virt. eigenvalues -- 6.21293 6.23064 6.23697 6.23878 6.26453 Alpha virt. eigenvalues -- 6.26963 6.28017 6.30285 6.30634 6.32309 Alpha virt. eigenvalues -- 6.33530 6.35315 6.35883 6.36602 6.38115 Alpha virt. eigenvalues -- 6.38783 6.39278 6.43320 6.45924 6.46683 Alpha virt. eigenvalues -- 6.47599 6.47963 6.50198 6.51091 6.52346 Alpha virt. eigenvalues -- 6.55441 6.55864 6.59802 6.64642 6.65275 Alpha virt. eigenvalues -- 6.68482 6.68934 6.69603 6.70362 6.75067 Alpha virt. eigenvalues -- 6.75428 6.76607 6.80006 6.80489 6.82653 Alpha virt. eigenvalues -- 6.83186 6.85130 6.87542 6.88089 6.94202 Alpha virt. eigenvalues -- 6.99957 7.01247 7.01745 7.05766 7.06099 Alpha virt. eigenvalues -- 7.08666 7.16557 7.17463 7.22107 7.24506 Alpha virt. eigenvalues -- 7.25767 7.36397 7.36990 7.37231 7.38436 Alpha virt. eigenvalues -- 7.39674 7.40091 7.40583 7.42198 7.43511 Alpha virt. eigenvalues -- 7.44073 7.48286 7.48340 7.48932 7.49781 Alpha virt. eigenvalues -- 7.50151 7.50402 7.50618 7.57086 7.57511 Alpha virt. eigenvalues -- 7.63414 7.66439 7.66597 7.68741 7.72601 Alpha virt. eigenvalues -- 7.73490 7.73880 7.75591 7.78252 7.79910 Alpha virt. eigenvalues -- 7.80480 7.81431 7.82725 7.84961 7.86036 Alpha virt. eigenvalues -- 7.86114 7.95345 7.96393 7.97022 7.98583 Alpha virt. eigenvalues -- 7.98885 7.99505 8.02027 8.03497 8.04202 Alpha virt. eigenvalues -- 8.05402 8.05743 8.07921 8.09366 8.13489 Alpha virt. eigenvalues -- 8.13522 8.14231 8.14659 8.16989 8.18661 Alpha virt. eigenvalues -- 8.19199 8.19373 8.22226 8.22560 8.23587 Alpha virt. eigenvalues -- 8.23856 8.26963 8.33794 8.36405 8.36649 Alpha virt. eigenvalues -- 8.38935 8.39682 8.40261 8.41337 8.41802 Alpha virt. eigenvalues -- 8.44796 8.45916 8.48049 8.48411 8.49389 Alpha virt. eigenvalues -- 8.49627 8.51434 8.51747 8.52175 8.52841 Alpha virt. eigenvalues -- 8.54344 8.57954 8.58749 8.59082 8.60508 Alpha virt. eigenvalues -- 8.60679 8.63710 8.67037 8.67634 8.71108 Alpha virt. eigenvalues -- 8.73431 8.79545 8.85671 8.85838 8.87841 Alpha virt. eigenvalues -- 8.89655 8.89727 8.90596 8.91272 8.91915 Alpha virt. eigenvalues -- 8.93600 8.96787 8.98184 8.98353 9.00594 Alpha virt. eigenvalues -- 9.02379 9.03802 9.05130 9.06282 9.07743 Alpha virt. eigenvalues -- 9.08620 9.13424 9.13552 9.13684 9.16822 Alpha virt. eigenvalues -- 9.16927 9.23307 9.31569 9.43267 9.43274 Alpha virt. eigenvalues -- 9.48807 9.67661 9.73013 9.73568 9.76856 Alpha virt. eigenvalues -- 9.79398 9.79530 9.81287 9.83687 9.84467 Alpha virt. eigenvalues -- 9.85670 9.88156 9.88656 9.88888 9.90667 Alpha virt. eigenvalues -- 9.91023 9.92852 9.94280 9.96188 10.12186 Alpha virt. eigenvalues -- 10.12559 10.13108 10.22557 10.22568 10.26063 Alpha virt. eigenvalues -- 10.27651 10.28057 10.32773 10.40837 10.43143 Alpha virt. eigenvalues -- 10.44677 10.46062 10.58163 10.58783 10.62311 Alpha virt. eigenvalues -- 10.62445 10.68579 10.71190 10.78026 11.01343 Alpha virt. eigenvalues -- 11.35793 11.35838 12.09027 12.29660 12.33137 Alpha virt. eigenvalues -- 12.33802 12.35207 12.35432 12.44248 13.29104 Alpha virt. eigenvalues -- 13.36608 13.36883 24.76582 28.76145 29.05419 Alpha virt. eigenvalues -- 29.09819 29.09963 29.14180 29.18868 38.10132 Alpha virt. eigenvalues -- 84.18532 148.14890 148.15343 148.15634 197.46180 Alpha virt. eigenvalues -- 451.22639 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929000 0.221371 -0.053943 -0.052642 -0.053943 0.237558 2 C 0.221371 4.663926 0.427060 0.435313 0.427060 -0.068775 3 H -0.053943 0.427060 0.636777 -0.021926 -0.012816 -0.003799 4 H -0.052642 0.435313 -0.021926 0.631726 -0.021926 0.002833 5 H -0.053943 0.427060 -0.012816 -0.021926 0.636777 -0.008391 6 C 0.237558 -0.068775 -0.003799 0.002833 -0.008391 4.637957 7 H -0.052918 0.003986 0.001056 0.006714 -0.000446 0.436371 8 H -0.052033 -0.005185 0.002773 0.001145 -0.000024 0.422706 9 H -0.055766 -0.009913 -0.000617 -0.000370 -0.000921 0.423582 10 C 0.237558 -0.068775 -0.008391 0.002833 -0.003799 -0.073340 11 H -0.052033 -0.005185 -0.000024 0.001145 0.002773 -0.008469 12 H -0.052918 0.003986 -0.000446 0.006714 0.001056 0.004182 13 H -0.055766 -0.009913 -0.000921 -0.000370 -0.000617 -0.004638 14 H 0.086239 -0.009915 0.003152 -0.002548 0.003152 -0.009108 15 S -0.050866 0.012167 0.001447 -0.000383 0.001447 0.003999 16 H 0.004377 -0.001090 0.000015 -0.000101 0.000015 0.000183 7 8 9 10 11 12 1 N -0.052918 -0.052033 -0.055766 0.237558 -0.052033 -0.052918 2 C 0.003986 -0.005185 -0.009913 -0.068775 -0.005185 0.003986 3 H 0.001056 0.002773 -0.000617 -0.008391 -0.000024 -0.000446 4 H 0.006714 0.001145 -0.000370 0.002833 0.001145 0.006714 5 H -0.000446 -0.000024 -0.000921 -0.003799 0.002773 0.001056 6 C 0.436371 0.422706 0.423582 -0.073340 -0.008469 0.004182 7 H 0.610681 -0.024116 -0.021236 0.004182 -0.000256 0.007922 8 H -0.024116 0.632730 -0.008246 -0.008469 -0.000940 -0.000256 9 H -0.021236 -0.008246 0.647738 -0.004638 -0.000029 0.001902 10 C 0.004182 -0.008469 -0.004638 4.637957 0.422706 0.436371 11 H -0.000256 -0.000940 -0.000029 0.422706 0.632730 -0.024116 12 H 0.007922 -0.000256 0.001902 0.436371 -0.024116 0.610681 13 H 0.001902 -0.000029 0.001474 0.423582 -0.008246 -0.021236 14 H -0.001670 0.002794 0.001258 -0.009108 0.002794 -0.001670 15 S -0.000126 0.001829 -0.000522 0.003999 0.001829 -0.000126 16 H 0.000068 0.000025 -0.000222 0.000183 0.000025 0.000068 13 14 15 16 1 N -0.055766 0.086239 -0.050866 0.004377 2 C -0.009913 -0.009915 0.012167 -0.001090 3 H -0.000921 0.003152 0.001447 0.000015 4 H -0.000370 -0.002548 -0.000383 -0.000101 5 H -0.000617 0.003152 0.001447 0.000015 6 C -0.004638 -0.009108 0.003999 0.000183 7 H 0.001902 -0.001670 -0.000126 0.000068 8 H -0.000029 0.002794 0.001829 0.000025 9 H 0.001474 0.001258 -0.000522 -0.000222 10 C 0.423582 -0.009108 0.003999 0.000183 11 H -0.008246 0.002794 0.001829 0.000025 12 H -0.021236 -0.001670 -0.000126 0.000068 13 H 0.647738 0.001258 -0.000522 -0.000222 14 H 0.001258 0.496360 0.293928 -0.003673 15 S -0.000522 0.293928 15.658487 0.343869 16 H -0.000222 -0.003673 0.343869 0.600153 Mulliken charges: 1 1 N -0.183275 2 C -0.016119 3 H 0.030603 4 H 0.011845 5 H 0.030603 6 C 0.007150 7 H 0.027885 8 H 0.035297 9 H 0.026527 10 C 0.007150 11 H 0.035297 12 H 0.027885 13 H 0.026527 14 H 0.146759 15 S -0.270457 16 H 0.056325 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183275 2 C 0.056932 6 C 0.096858 10 C 0.096858 15 S -0.067374 APT charges: 1 1 N -0.730220 2 C 0.319731 3 H -0.009142 4 H -0.079876 5 H -0.009142 6 C 0.325816 7 H -0.084271 8 H -0.007685 9 H -0.013081 10 C 0.325816 11 H -0.007685 12 H -0.084271 13 H -0.013081 14 H 0.361741 15 S -0.326823 16 H 0.032174 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730220 2 C 0.221572 6 C 0.220778 10 C 0.220778 15 S 0.067092 Electronic spatial extent (au): = 929.4581 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6738 Y= -0.8288 Z= 0.0000 Tot= 2.7993 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8847 YY= -39.8600 ZZ= -43.0201 XY= -2.6963 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6298 YY= 3.3950 ZZ= 0.2348 XY= -2.6963 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1563 YYY= -1.7365 ZZZ= 0.0000 XYY= 1.6717 XXY= -8.2927 XXZ= 0.0000 XZZ= -6.1610 YZZ= 0.0108 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8323 YYYY= -220.2620 ZZZZ= -219.9024 XXXY= -48.3382 XXXZ= 0.0000 YYYX= -26.9665 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.4500 XXZZ= -198.1467 YYZZ= -74.1949 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6184 N-N= 2.356419105252D+02 E-N=-1.825771636116D+03 KE= 5.723938857724D+02 Exact polarizability: 90.693 0.829 74.247 0.000 0.000 75.382 Approx polarizability: 117.867 -0.238 106.437 0.000 0.000 102.999 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000012976 -0.000048792 0.000000000 2 6 0.000788463 0.000215902 0.000000000 3 1 -0.000538934 -0.000372246 0.000470517 4 1 0.000068023 0.000500780 0.000000000 5 1 -0.000538934 -0.000372246 -0.000470517 6 6 -0.000393922 0.000053170 -0.000153170 7 1 -0.000032421 0.000187421 -0.000175052 8 1 0.000221873 -0.000338647 0.000085427 9 1 0.000321729 0.000136412 0.000284101 10 6 -0.000393922 0.000053170 0.000153170 11 1 0.000221873 -0.000338647 -0.000085427 12 1 -0.000032421 0.000187421 0.000175051 13 1 0.000321729 0.000136412 -0.000284100 14 1 0.000005008 -0.000015490 0.000000000 15 16 0.000005249 0.000018080 0.000000000 16 1 -0.000010416 -0.000002699 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788463 RMS 0.000268965 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 26 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6522633763 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6411754498 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.42D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000001 -0.000033 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016597949 A.U. after 6 cycles NFock= 6 Conv=0.50D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68574510D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.38D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.57D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.61D-04 4.63D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.56D-06 2.38D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.60D-09 9.69D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.69D-12 3.44D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.94D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33160 -10.20063 -10.20063 -10.20061 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93968 Alpha occ. eigenvalues -- -0.72142 -0.72140 -0.71536 -0.60716 -0.48922 Alpha occ. eigenvalues -- -0.48389 -0.48330 -0.41748 -0.41030 -0.40883 Alpha occ. eigenvalues -- -0.38493 -0.37958 -0.37890 -0.34592 -0.24271 Alpha occ. eigenvalues -- -0.23658 Alpha virt. eigenvalues -- -0.01287 0.01025 0.01506 0.01695 0.03136 Alpha virt. eigenvalues -- 0.04156 0.04408 0.04799 0.05432 0.05918 Alpha virt. eigenvalues -- 0.06214 0.08308 0.08845 0.08928 0.10100 Alpha virt. eigenvalues -- 0.10618 0.10805 0.11461 0.12241 0.12469 Alpha virt. eigenvalues -- 0.13894 0.14119 0.16267 0.16626 0.16941 Alpha virt. eigenvalues -- 0.17497 0.18310 0.19545 0.19618 0.19747 Alpha virt. eigenvalues -- 0.19837 0.20377 0.20972 0.21996 0.22765 Alpha virt. eigenvalues -- 0.23233 0.24271 0.24868 0.25256 0.25602 Alpha virt. eigenvalues -- 0.26206 0.26533 0.26599 0.26626 0.27257 Alpha virt. eigenvalues -- 0.28082 0.28641 0.28727 0.28755 0.29523 Alpha virt. eigenvalues -- 0.29685 0.30079 0.31211 0.32430 0.32919 Alpha virt. eigenvalues -- 0.33401 0.33626 0.34351 0.34407 0.35687 Alpha virt. eigenvalues -- 0.35796 0.36490 0.36868 0.37174 0.37336 Alpha virt. eigenvalues -- 0.38223 0.38884 0.38895 0.40246 0.41321 Alpha virt. eigenvalues -- 0.42183 0.42995 0.43023 0.44230 0.44670 Alpha virt. eigenvalues -- 0.44795 0.46082 0.46123 0.47078 0.47630 Alpha virt. eigenvalues -- 0.47998 0.48697 0.49196 0.49882 0.49911 Alpha virt. eigenvalues -- 0.50968 0.52652 0.53999 0.54565 0.55560 Alpha virt. eigenvalues -- 0.55806 0.56265 0.56852 0.57598 0.58223 Alpha virt. eigenvalues -- 0.59762 0.59876 0.60197 0.61221 0.63702 Alpha virt. eigenvalues -- 0.64497 0.64624 0.65084 0.67457 0.67599 Alpha virt. eigenvalues -- 0.67940 0.73410 0.73649 0.74542 0.75035 Alpha virt. eigenvalues -- 0.76834 0.78270 0.78679 0.79458 0.81234 Alpha virt. eigenvalues -- 0.81900 0.82911 0.83228 0.84277 0.87191 Alpha virt. eigenvalues -- 0.87735 0.88205 0.88325 0.88898 0.91470 Alpha virt. eigenvalues -- 0.92762 0.93344 0.93392 0.96465 0.97369 Alpha virt. eigenvalues -- 0.99232 0.99335 1.00762 1.01061 1.02720 Alpha virt. eigenvalues -- 1.03038 1.03910 1.04736 1.04841 1.05908 Alpha virt. eigenvalues -- 1.06615 1.08893 1.09455 1.09863 1.10522 Alpha virt. eigenvalues -- 1.11198 1.12302 1.12945 1.12971 1.14252 Alpha virt. eigenvalues -- 1.15967 1.16109 1.17688 1.18741 1.19148 Alpha virt. eigenvalues -- 1.21207 1.23561 1.23738 1.24782 1.24807 Alpha virt. eigenvalues -- 1.25474 1.26019 1.26636 1.30020 1.31618 Alpha virt. eigenvalues -- 1.32248 1.32265 1.32922 1.36177 1.37572 Alpha virt. eigenvalues -- 1.37907 1.38307 1.40569 1.42176 1.44217 Alpha virt. eigenvalues -- 1.44317 1.45722 1.45846 1.47222 1.47870 Alpha virt. eigenvalues -- 1.49427 1.49864 1.50206 1.56915 1.57487 Alpha virt. eigenvalues -- 1.58833 1.59964 1.60989 1.61342 1.65535 Alpha virt. eigenvalues -- 1.66251 1.67800 1.73394 1.75785 1.80160 Alpha virt. eigenvalues -- 1.80292 1.83636 1.84284 1.84418 1.88601 Alpha virt. eigenvalues -- 1.89338 1.89958 1.94983 1.98684 1.99050 Alpha virt. eigenvalues -- 2.00175 2.03521 2.03978 2.04258 2.05682 Alpha virt. eigenvalues -- 2.06757 2.07821 2.09485 2.09901 2.13883 Alpha virt. eigenvalues -- 2.14685 2.14986 2.16314 2.16458 2.17043 Alpha virt. eigenvalues -- 2.17825 2.20457 2.20838 2.22358 2.23595 Alpha virt. eigenvalues -- 2.24266 2.25961 2.26192 2.27494 2.29363 Alpha virt. eigenvalues -- 2.30062 2.31660 2.33492 2.34018 2.34469 Alpha virt. eigenvalues -- 2.37180 2.37888 2.38544 2.40570 2.42921 Alpha virt. eigenvalues -- 2.44032 2.47444 2.48539 2.51245 2.52789 Alpha virt. eigenvalues -- 2.52818 2.54440 2.54585 2.55146 2.56089 Alpha virt. eigenvalues -- 2.56741 2.57542 2.58702 2.61018 2.62242 Alpha virt. eigenvalues -- 2.66743 2.68334 2.68440 2.69326 2.70213 Alpha virt. eigenvalues -- 2.70569 2.71209 2.71234 2.73775 2.76917 Alpha virt. eigenvalues -- 2.77694 2.79547 2.81064 2.82256 2.83607 Alpha virt. eigenvalues -- 2.84523 2.87736 2.87778 2.88004 2.90147 Alpha virt. eigenvalues -- 2.90176 2.91915 2.92647 2.93040 2.94228 Alpha virt. eigenvalues -- 2.95712 2.96203 2.96587 2.99073 2.99345 Alpha virt. eigenvalues -- 3.00979 3.01634 3.02088 3.02761 3.04352 Alpha virt. eigenvalues -- 3.05609 3.06512 3.07058 3.07514 3.09896 Alpha virt. eigenvalues -- 3.12696 3.15637 3.16627 3.17879 3.18449 Alpha virt. eigenvalues -- 3.19516 3.20556 3.24699 3.25154 3.26679 Alpha virt. eigenvalues -- 3.27847 3.30947 3.31489 3.32724 3.33094 Alpha virt. eigenvalues -- 3.33117 3.35216 3.36203 3.38762 3.40071 Alpha virt. eigenvalues -- 3.40422 3.41839 3.44753 3.45155 3.46360 Alpha virt. eigenvalues -- 3.47195 3.49727 3.50193 3.55055 3.55174 Alpha virt. eigenvalues -- 3.55508 3.55717 3.58215 3.59023 3.62458 Alpha virt. eigenvalues -- 3.62711 3.66705 3.67297 3.67339 3.69666 Alpha virt. eigenvalues -- 3.74941 3.75212 3.76444 3.76733 3.81276 Alpha virt. eigenvalues -- 3.81865 3.82071 3.90657 3.90841 3.91210 Alpha virt. eigenvalues -- 3.95175 3.95830 3.96770 3.96982 3.97948 Alpha virt. eigenvalues -- 3.99929 4.01670 4.03028 4.03854 4.07617 Alpha virt. eigenvalues -- 4.09041 4.09061 4.13960 4.14212 4.21141 Alpha virt. eigenvalues -- 4.21314 4.24920 4.25793 4.29462 4.37219 Alpha virt. eigenvalues -- 4.42509 4.44046 4.48011 4.48651 4.53605 Alpha virt. eigenvalues -- 4.60439 4.81860 4.82948 4.90578 5.10915 Alpha virt. eigenvalues -- 5.11279 5.15629 5.18507 5.28378 5.28904 Alpha virt. eigenvalues -- 5.46134 5.46683 5.52536 5.52556 5.57480 Alpha virt. eigenvalues -- 5.58757 5.69159 5.69240 5.72535 5.73106 Alpha virt. eigenvalues -- 5.76909 5.77383 5.77827 5.77957 5.79634 Alpha virt. eigenvalues -- 5.81840 5.82352 5.83492 5.83561 5.84057 Alpha virt. eigenvalues -- 5.85784 5.87544 5.90569 5.90734 5.90771 Alpha virt. eigenvalues -- 5.92715 5.92982 5.93443 5.94382 5.95102 Alpha virt. eigenvalues -- 5.99687 5.99916 6.05260 6.05750 6.06032 Alpha virt. eigenvalues -- 6.06550 6.06741 6.13271 6.14462 6.17185 Alpha virt. eigenvalues -- 6.21268 6.23112 6.23573 6.23941 6.26414 Alpha virt. eigenvalues -- 6.27040 6.28007 6.30296 6.30595 6.32325 Alpha virt. eigenvalues -- 6.33644 6.35077 6.35919 6.36890 6.38234 Alpha virt. eigenvalues -- 6.38652 6.39123 6.43305 6.46042 6.46627 Alpha virt. eigenvalues -- 6.47639 6.47971 6.50211 6.51086 6.52316 Alpha virt. eigenvalues -- 6.55375 6.55849 6.59832 6.64552 6.65340 Alpha virt. eigenvalues -- 6.68616 6.68717 6.69615 6.70391 6.74989 Alpha virt. eigenvalues -- 6.75434 6.76670 6.80024 6.80547 6.82820 Alpha virt. eigenvalues -- 6.82985 6.85122 6.87518 6.88088 6.94249 Alpha virt. eigenvalues -- 6.99933 7.01200 7.01850 7.05750 7.06113 Alpha virt. eigenvalues -- 7.08587 7.16530 7.17539 7.22094 7.24506 Alpha virt. eigenvalues -- 7.25695 7.36463 7.37149 7.37632 7.37780 Alpha virt. eigenvalues -- 7.39890 7.39960 7.40290 7.42576 7.43675 Alpha virt. eigenvalues -- 7.43898 7.48161 7.48530 7.48860 7.49751 Alpha virt. eigenvalues -- 7.50334 7.50369 7.50633 7.57016 7.57618 Alpha virt. eigenvalues -- 7.63404 7.66382 7.66683 7.68754 7.72635 Alpha virt. eigenvalues -- 7.73374 7.74034 7.75609 7.78266 7.80206 Alpha virt. eigenvalues -- 7.80211 7.81734 7.82157 7.85075 7.86058 Alpha virt. eigenvalues -- 7.86260 7.95389 7.96324 7.97058 7.98742 Alpha virt. eigenvalues -- 7.98849 7.99383 8.02081 8.03321 8.04180 Alpha virt. eigenvalues -- 8.05439 8.05805 8.07722 8.09408 8.13470 Alpha virt. eigenvalues -- 8.13555 8.14248 8.14658 8.17100 8.18716 Alpha virt. eigenvalues -- 8.19272 8.19414 8.22280 8.22288 8.23718 Alpha virt. eigenvalues -- 8.23744 8.26890 8.33797 8.36433 8.36543 Alpha virt. eigenvalues -- 8.38936 8.39590 8.40366 8.41320 8.41844 Alpha virt. eigenvalues -- 8.45134 8.45588 8.48006 8.48400 8.49484 Alpha virt. eigenvalues -- 8.49660 8.51411 8.51855 8.52158 8.52813 Alpha virt. eigenvalues -- 8.54314 8.57991 8.58711 8.59127 8.60417 Alpha virt. eigenvalues -- 8.60711 8.63884 8.66919 8.67685 8.70987 Alpha virt. eigenvalues -- 8.73494 8.79376 8.85419 8.85844 8.87898 Alpha virt. eigenvalues -- 8.89460 8.89907 8.90675 8.91800 8.91832 Alpha virt. eigenvalues -- 8.93769 8.96647 8.98179 8.98417 9.00731 Alpha virt. eigenvalues -- 9.01524 9.03477 9.05770 9.06108 9.07139 Alpha virt. eigenvalues -- 9.09368 9.13265 9.13597 9.13598 9.16601 Alpha virt. eigenvalues -- 9.17267 9.23299 9.31628 9.42626 9.43796 Alpha virt. eigenvalues -- 9.48929 9.67749 9.72795 9.73393 9.77096 Alpha virt. eigenvalues -- 9.79168 9.79570 9.81269 9.83980 9.84823 Alpha virt. eigenvalues -- 9.84986 9.88124 9.88489 9.89083 9.90248 Alpha virt. eigenvalues -- 9.91284 9.93829 9.94646 9.95431 10.12081 Alpha virt. eigenvalues -- 10.12640 10.13155 10.22518 10.22614 10.25796 Alpha virt. eigenvalues -- 10.27923 10.28130 10.32732 10.40854 10.42795 Alpha virt. eigenvalues -- 10.45105 10.45974 10.58449 10.58586 10.62332 Alpha virt. eigenvalues -- 10.62372 10.68568 10.71206 10.77976 11.01360 Alpha virt. eigenvalues -- 11.35753 11.35917 12.09024 12.29630 12.33090 Alpha virt. eigenvalues -- 12.33821 12.35066 12.35680 12.44318 13.29078 Alpha virt. eigenvalues -- 13.36595 13.36854 24.76584 28.76147 29.05409 Alpha virt. eigenvalues -- 29.09785 29.10000 29.14193 29.18880 38.10165 Alpha virt. eigenvalues -- 84.18535 148.14877 148.15298 148.15686 197.46214 Alpha virt. eigenvalues -- 451.22644 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929571 0.222425 -0.054618 -0.051488 -0.054618 0.236942 2 C 0.222425 4.664070 0.428723 0.432765 0.428723 -0.069354 3 H -0.054618 0.428723 0.635876 -0.022244 -0.012628 -0.003653 4 H -0.051488 0.432765 -0.022244 0.634039 -0.022244 0.003227 5 H -0.054618 0.428723 -0.012628 -0.022244 0.635876 -0.008642 6 C 0.236942 -0.069354 -0.003653 0.003227 -0.008642 4.637449 7 H -0.053494 0.003618 0.001025 0.006730 -0.000501 0.437622 8 H -0.051700 -0.005377 0.002877 0.001173 -0.000051 0.421817 9 H -0.055548 -0.010002 -0.000604 -0.000346 -0.000934 0.422780 10 C 0.236942 -0.069354 -0.008642 0.003227 -0.003653 -0.071980 11 H -0.051700 -0.005377 -0.000051 0.001173 0.002877 -0.008152 12 H -0.053494 0.003618 -0.000501 0.006730 0.001025 0.004151 13 H -0.055548 -0.010002 -0.000934 -0.000346 -0.000604 -0.004601 14 H 0.086202 -0.009700 0.002980 -0.002675 0.002980 -0.009191 15 S -0.050782 0.012170 0.001542 -0.000339 0.001542 0.004078 16 H 0.004388 -0.001050 0.000009 -0.000100 0.000009 0.000176 7 8 9 10 11 12 1 N -0.053494 -0.051700 -0.055548 0.236942 -0.051700 -0.053494 2 C 0.003618 -0.005377 -0.010002 -0.069354 -0.005377 0.003618 3 H 0.001025 0.002877 -0.000604 -0.008642 -0.000051 -0.000501 4 H 0.006730 0.001173 -0.000346 0.003227 0.001173 0.006730 5 H -0.000501 -0.000051 -0.000934 -0.003653 0.002877 0.001025 6 C 0.437622 0.421817 0.422780 -0.071980 -0.008152 0.004151 7 H 0.609334 -0.024095 -0.020770 0.004151 -0.000231 0.007883 8 H -0.024095 0.633390 -0.008234 -0.008152 -0.000915 -0.000231 9 H -0.020770 -0.008234 0.648117 -0.004601 -0.000019 0.001891 10 C 0.004151 -0.008152 -0.004601 4.637449 0.421817 0.437622 11 H -0.000231 -0.000915 -0.000019 0.421817 0.633390 -0.024095 12 H 0.007883 -0.000231 0.001891 0.437622 -0.024095 0.609334 13 H 0.001891 -0.000019 0.001231 0.422780 -0.008234 -0.020770 14 H -0.001612 0.002995 0.001214 -0.009191 0.002995 -0.001612 15 S -0.000143 0.001762 -0.000574 0.004078 0.001762 -0.000143 16 H 0.000070 0.000019 -0.000230 0.000176 0.000019 0.000070 13 14 15 16 1 N -0.055548 0.086202 -0.050782 0.004388 2 C -0.010002 -0.009700 0.012170 -0.001050 3 H -0.000934 0.002980 0.001542 0.000009 4 H -0.000346 -0.002675 -0.000339 -0.000100 5 H -0.000604 0.002980 0.001542 0.000009 6 C -0.004601 -0.009191 0.004078 0.000176 7 H 0.001891 -0.001612 -0.000143 0.000070 8 H -0.000019 0.002995 0.001762 0.000019 9 H 0.001231 0.001214 -0.000574 -0.000230 10 C 0.422780 -0.009191 0.004078 0.000176 11 H -0.008234 0.002995 0.001762 0.000019 12 H -0.020770 -0.001612 -0.000143 0.000070 13 H 0.648117 0.001214 -0.000574 -0.000230 14 H 0.001214 0.495989 0.294158 -0.003646 15 S -0.000574 0.294158 15.658329 0.343805 16 H -0.000230 -0.003646 0.343805 0.600210 Mulliken charges: 1 1 N -0.183479 2 C -0.015897 3 H 0.030845 4 H 0.010719 5 H 0.030845 6 C 0.007329 7 H 0.028520 8 H 0.034742 9 H 0.026627 10 C 0.007329 11 H 0.034742 12 H 0.028520 13 H 0.026627 14 H 0.146898 15 S -0.270671 16 H 0.056304 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183479 2 C 0.056512 6 C 0.097218 10 C 0.097218 15 S -0.067469 APT charges: 1 1 N -0.730219 2 C 0.320812 3 H -0.008704 4 H -0.081993 5 H -0.008704 6 C 0.325295 7 H -0.083197 8 H -0.008122 9 H -0.013114 10 C 0.325295 11 H -0.008122 12 H -0.083197 13 H -0.013114 14 H 0.361652 15 S -0.326705 16 H 0.032136 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730219 2 C 0.221410 6 C 0.220863 10 C 0.220863 15 S 0.067083 Electronic spatial extent (au): = 929.4617 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6734 Y= -0.8342 Z= 0.0000 Tot= 2.8005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8851 YY= -39.8956 ZZ= -42.9819 XY= -2.7275 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6309 YY= 3.3586 ZZ= 0.2723 XY= -2.7275 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1569 YYY= -1.7406 ZZZ= 0.0000 XYY= 1.6818 XXY= -8.2331 XXZ= 0.0000 XZZ= -6.1652 YZZ= -0.0034 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8323 YYYY= -220.4676 ZZZZ= -219.9145 XXXY= -48.1943 XXXZ= 0.0000 YYYX= -27.0712 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.4254 XXZZ= -198.1780 YYZZ= -74.0771 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6460 N-N= 2.356411754498D+02 E-N=-1.825770213548D+03 KE= 5.723939359669D+02 Exact polarizability: 90.690 0.745 74.221 0.000 0.000 75.413 Approx polarizability: 117.865 -0.387 106.375 0.000 0.000 103.068 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000012127 0.000048538 0.000000000 2 6 -0.000781303 -0.000208213 0.000000000 3 1 0.000535159 0.000368119 -0.000474115 4 1 -0.000067834 -0.000499886 0.000000000 5 1 0.000535159 0.000368119 0.000474115 6 6 0.000396484 -0.000054938 0.000154809 7 1 0.000032584 -0.000187407 0.000175450 8 1 -0.000223016 0.000338401 -0.000086886 9 1 -0.000322802 -0.000134513 -0.000284550 10 6 0.000396484 -0.000054937 -0.000154809 11 1 -0.000223016 0.000338400 0.000086886 12 1 0.000032584 -0.000187407 -0.000175450 13 1 -0.000322801 -0.000134513 0.000284550 14 1 -0.000004787 0.000015638 0.000000000 15 16 -0.000005690 -0.000017895 0.000000000 16 1 0.000010669 0.000002494 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781303 RMS 0.000268380 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 26 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6526289087 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6415405527 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 -0.000003 0.000000 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016597896 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68613464D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.75D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.63D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.89D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20063 -10.20063 -10.20061 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93967 Alpha occ. eigenvalues -- -0.72146 -0.72137 -0.71536 -0.60715 -0.48920 Alpha occ. eigenvalues -- -0.48374 -0.48348 -0.41745 -0.40990 -0.40927 Alpha occ. eigenvalues -- -0.38491 -0.37931 -0.37921 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05433 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08302 0.08846 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10613 0.10813 0.11461 0.12243 0.12464 Alpha virt. eigenvalues -- 0.13903 0.14109 0.16267 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17495 0.18314 0.19543 0.19616 0.19752 Alpha virt. eigenvalues -- 0.19827 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23231 0.24273 0.24860 0.25257 0.25611 Alpha virt. eigenvalues -- 0.26193 0.26525 0.26610 0.26631 0.27257 Alpha virt. eigenvalues -- 0.28085 0.28644 0.28724 0.28760 0.29515 Alpha virt. eigenvalues -- 0.29688 0.30080 0.31212 0.32433 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34358 0.34397 0.35680 Alpha virt. eigenvalues -- 0.35798 0.36492 0.36867 0.37174 0.37340 Alpha virt. eigenvalues -- 0.38220 0.38887 0.38895 0.40233 0.41344 Alpha virt. eigenvalues -- 0.42183 0.42989 0.43033 0.44201 0.44653 Alpha virt. eigenvalues -- 0.44800 0.46075 0.46103 0.47089 0.47616 Alpha virt. eigenvalues -- 0.48050 0.48691 0.49207 0.49873 0.49903 Alpha virt. eigenvalues -- 0.50963 0.52643 0.53931 0.54637 0.55566 Alpha virt. eigenvalues -- 0.55780 0.56292 0.56870 0.57602 0.58191 Alpha virt. eigenvalues -- 0.59767 0.59861 0.60201 0.61204 0.63765 Alpha virt. eigenvalues -- 0.64419 0.64640 0.65120 0.67447 0.67575 Alpha virt. eigenvalues -- 0.67954 0.73412 0.73665 0.74550 0.75035 Alpha virt. eigenvalues -- 0.76833 0.78264 0.78687 0.79448 0.81232 Alpha virt. eigenvalues -- 0.81900 0.82920 0.83214 0.84267 0.87191 Alpha virt. eigenvalues -- 0.87711 0.88219 0.88338 0.88902 0.91487 Alpha virt. eigenvalues -- 0.92777 0.93335 0.93374 0.96483 0.97386 Alpha virt. eigenvalues -- 0.99228 0.99310 1.00750 1.01090 1.02726 Alpha virt. eigenvalues -- 1.03027 1.03983 1.04652 1.04830 1.05938 Alpha virt. eigenvalues -- 1.06616 1.08890 1.09457 1.09850 1.10503 Alpha virt. eigenvalues -- 1.11214 1.12301 1.12918 1.12995 1.14225 Alpha virt. eigenvalues -- 1.15964 1.16125 1.17706 1.18744 1.19121 Alpha virt. eigenvalues -- 1.21192 1.23616 1.23749 1.24712 1.24808 Alpha virt. eigenvalues -- 1.25455 1.26047 1.26635 1.29942 1.31674 Alpha virt. eigenvalues -- 1.32253 1.32284 1.32916 1.36155 1.37586 Alpha virt. eigenvalues -- 1.37911 1.38337 1.40563 1.42125 1.44133 Alpha virt. eigenvalues -- 1.44341 1.45690 1.45843 1.47257 1.47952 Alpha virt. eigenvalues -- 1.49401 1.49849 1.50244 1.56896 1.57535 Alpha virt. eigenvalues -- 1.58771 1.59967 1.60983 1.61366 1.65524 Alpha virt. eigenvalues -- 1.66233 1.67803 1.73398 1.75783 1.80065 Alpha virt. eigenvalues -- 1.80396 1.83670 1.84180 1.84480 1.88756 Alpha virt. eigenvalues -- 1.89348 1.89831 1.94995 1.98657 1.99050 Alpha virt. eigenvalues -- 2.00178 2.03427 2.04060 2.04275 2.05703 Alpha virt. eigenvalues -- 2.06757 2.07788 2.09477 2.09928 2.13867 Alpha virt. eigenvalues -- 2.14765 2.14961 2.16219 2.16577 2.17018 Alpha virt. eigenvalues -- 2.17851 2.20405 2.20825 2.22353 2.23582 Alpha virt. eigenvalues -- 2.24208 2.26035 2.26134 2.27475 2.29415 Alpha virt. eigenvalues -- 2.30028 2.31727 2.33491 2.34072 2.34452 Alpha virt. eigenvalues -- 2.37163 2.37913 2.38573 2.40561 2.42907 Alpha virt. eigenvalues -- 2.44029 2.47478 2.48433 2.51316 2.52816 Alpha virt. eigenvalues -- 2.52829 2.54421 2.54615 2.55217 2.56130 Alpha virt. eigenvalues -- 2.56751 2.57445 2.58674 2.60982 2.62243 Alpha virt. eigenvalues -- 2.66729 2.68350 2.68406 2.69329 2.70215 Alpha virt. eigenvalues -- 2.70559 2.71124 2.71319 2.73773 2.76909 Alpha virt. eigenvalues -- 2.77730 2.79552 2.81095 2.82284 2.83594 Alpha virt. eigenvalues -- 2.84480 2.87740 2.87791 2.87974 2.90038 Alpha virt. eigenvalues -- 2.90135 2.91931 2.92617 2.93076 2.94305 Alpha virt. eigenvalues -- 2.95733 2.96193 2.96568 2.99047 2.99448 Alpha virt. eigenvalues -- 3.01104 3.01559 3.02029 3.02792 3.04332 Alpha virt. eigenvalues -- 3.05452 3.06708 3.06951 3.07527 3.09830 Alpha virt. eigenvalues -- 3.12701 3.15588 3.16751 3.17834 3.18435 Alpha virt. eigenvalues -- 3.19491 3.20542 3.24699 3.25131 3.26739 Alpha virt. eigenvalues -- 3.27782 3.30965 3.31580 3.32631 3.33094 Alpha virt. eigenvalues -- 3.33130 3.35242 3.36236 3.38707 3.40098 Alpha virt. eigenvalues -- 3.40411 3.41797 3.44919 3.45149 3.46251 Alpha virt. eigenvalues -- 3.47141 3.49725 3.50213 3.55122 3.55165 Alpha virt. eigenvalues -- 3.55430 3.55746 3.58279 3.58981 3.62450 Alpha virt. eigenvalues -- 3.62713 3.66598 3.67319 3.67483 3.69626 Alpha virt. eigenvalues -- 3.74973 3.75161 3.76430 3.76766 3.81319 Alpha virt. eigenvalues -- 3.81737 3.82194 3.90696 3.90974 3.91050 Alpha virt. eigenvalues -- 3.95239 3.95777 3.96554 3.97054 3.98079 Alpha virt. eigenvalues -- 3.99947 4.01609 4.03041 4.03807 4.07603 Alpha virt. eigenvalues -- 4.09035 4.09048 4.14047 4.14171 4.21062 Alpha virt. eigenvalues -- 4.21389 4.24903 4.25814 4.29462 4.37164 Alpha virt. eigenvalues -- 4.42499 4.44124 4.48037 4.48618 4.53606 Alpha virt. eigenvalues -- 4.60469 4.81689 4.83096 4.90570 5.10905 Alpha virt. eigenvalues -- 5.11298 5.15629 5.18494 5.28544 5.28752 Alpha virt. eigenvalues -- 5.46267 5.46535 5.52496 5.52592 5.57485 Alpha virt. eigenvalues -- 5.58755 5.69129 5.69292 5.72511 5.73137 Alpha virt. eigenvalues -- 5.76932 5.77426 5.77869 5.77894 5.79577 Alpha virt. eigenvalues -- 5.81840 5.82348 5.83436 5.83602 5.84065 Alpha virt. eigenvalues -- 5.85792 5.87536 5.90525 5.90758 5.90790 Alpha virt. eigenvalues -- 5.92862 5.93006 5.93313 5.94361 5.95079 Alpha virt. eigenvalues -- 5.99747 5.99862 6.05252 6.05723 6.06079 Alpha virt. eigenvalues -- 6.06556 6.06687 6.13371 6.14375 6.17234 Alpha virt. eigenvalues -- 6.21286 6.23082 6.23762 6.23800 6.26382 Alpha virt. eigenvalues -- 6.27005 6.28008 6.30294 6.30618 6.32240 Alpha virt. eigenvalues -- 6.33680 6.35455 6.35596 6.36753 6.38216 Alpha virt. eigenvalues -- 6.38694 6.39223 6.43321 6.45971 6.46652 Alpha virt. eigenvalues -- 6.47613 6.47979 6.50216 6.51086 6.52334 Alpha virt. eigenvalues -- 6.55395 6.55860 6.59815 6.64596 6.65307 Alpha virt. eigenvalues -- 6.68609 6.68779 6.69599 6.70370 6.75029 Alpha virt. eigenvalues -- 6.75431 6.76634 6.79983 6.80543 6.82741 Alpha virt. eigenvalues -- 6.83098 6.85129 6.87529 6.88082 6.94228 Alpha virt. eigenvalues -- 6.99948 7.01220 7.01798 7.05753 7.06109 Alpha virt. eigenvalues -- 7.08631 7.16544 7.17504 7.22101 7.24500 Alpha virt. eigenvalues -- 7.25729 7.36396 7.37126 7.37378 7.38075 Alpha virt. eigenvalues -- 7.39809 7.40159 7.40281 7.42422 7.43574 Alpha virt. eigenvalues -- 7.43960 7.48360 7.48584 7.48656 7.49861 Alpha virt. eigenvalues -- 7.50148 7.50458 7.50575 7.57265 7.57353 Alpha virt. eigenvalues -- 7.63403 7.66418 7.66647 7.68734 7.72621 Alpha virt. eigenvalues -- 7.73429 7.73952 7.75606 7.78262 7.80051 Alpha virt. eigenvalues -- 7.80315 7.81607 7.82465 7.85014 7.86055 Alpha virt. eigenvalues -- 7.86177 7.95366 7.96356 7.97045 7.98712 Alpha virt. eigenvalues -- 7.98826 7.99439 8.02042 8.03410 8.04191 Alpha virt. eigenvalues -- 8.05425 8.05771 8.07827 8.09389 8.13460 Alpha virt. eigenvalues -- 8.13568 8.14223 8.14671 8.17044 8.18683 Alpha virt. eigenvalues -- 8.19234 8.19394 8.22249 8.22421 8.23650 Alpha virt. eigenvalues -- 8.23803 8.26926 8.33795 8.36418 8.36602 Alpha virt. eigenvalues -- 8.38926 8.39635 8.40305 8.41331 8.41820 Alpha virt. eigenvalues -- 8.44970 8.45750 8.48031 8.48406 8.49444 Alpha virt. eigenvalues -- 8.49653 8.51443 8.51804 8.52169 8.52779 Alpha virt. eigenvalues -- 8.54338 8.57996 8.58854 8.58945 8.60548 Alpha virt. eigenvalues -- 8.60631 8.63799 8.66973 8.67662 8.71048 Alpha virt. eigenvalues -- 8.73460 8.79468 8.85565 8.85841 8.87820 Alpha virt. eigenvalues -- 8.89565 8.89799 8.90656 8.91458 8.91992 Alpha virt. eigenvalues -- 8.93680 8.96760 8.98131 8.98395 9.00641 Alpha virt. eigenvalues -- 9.01906 9.03660 9.05579 9.06128 9.07433 Alpha virt. eigenvalues -- 9.08944 9.13299 9.13538 9.13591 9.16791 Alpha virt. eigenvalues -- 9.17179 9.23306 9.31589 9.42938 9.43538 Alpha virt. eigenvalues -- 9.48858 9.67715 9.72898 9.73466 9.76966 Alpha virt. eigenvalues -- 9.79349 9.79488 9.81264 9.83792 9.84664 Alpha virt. eigenvalues -- 9.85340 9.88322 9.88539 9.88659 9.90550 Alpha virt. eigenvalues -- 9.91244 9.93521 9.94868 9.95284 10.12147 Alpha virt. eigenvalues -- 10.12596 10.13115 10.22543 10.22586 10.25979 Alpha virt. eigenvalues -- 10.27885 10.27927 10.32771 10.40844 10.42968 Alpha virt. eigenvalues -- 10.44885 10.45998 10.58316 10.58686 10.62316 Alpha virt. eigenvalues -- 10.62419 10.68569 10.71200 10.78002 11.01353 Alpha virt. eigenvalues -- 11.35795 11.35855 12.09034 12.29644 12.33110 Alpha virt. eigenvalues -- 12.33834 12.35119 12.35559 12.44275 13.29091 Alpha virt. eigenvalues -- 13.36597 13.36871 24.76583 28.76146 29.05414 Alpha virt. eigenvalues -- 29.09801 29.09983 29.14187 29.18874 38.10148 Alpha virt. eigenvalues -- 84.18534 148.14884 148.15319 148.15661 197.46196 Alpha virt. eigenvalues -- 451.22642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929292 0.221919 -0.054073 -0.052060 -0.054486 0.237240 2 C 0.221919 4.664009 0.426785 0.434044 0.428992 -0.069031 3 H -0.054073 0.426785 0.637324 -0.021994 -0.012719 -0.003584 4 H -0.052060 0.434044 -0.021994 0.632881 -0.022173 0.003207 5 H -0.054486 0.428992 -0.012719 -0.022173 0.635305 -0.008347 6 C 0.237240 -0.069031 -0.003584 0.003207 -0.008347 4.637788 7 H -0.053182 0.003594 0.000993 0.006708 -0.000482 0.436956 8 H -0.052059 -0.005404 0.002825 0.001198 -0.000045 0.423351 9 H -0.055482 -0.010129 -0.000601 -0.000352 -0.000929 0.422042 10 C 0.237241 -0.069113 -0.008684 0.002847 -0.003874 -0.072656 11 H -0.051677 -0.005164 -0.000031 0.001118 0.002826 -0.008471 12 H -0.053218 0.004006 -0.000464 0.006738 0.001087 0.003998 13 H -0.055832 -0.009788 -0.000925 -0.000363 -0.000621 -0.004764 14 H 0.086209 -0.009807 0.003084 -0.002612 0.003052 -0.009174 15 S -0.050824 0.012162 0.001482 -0.000361 0.001506 0.003995 16 H 0.004382 -0.001070 0.000016 -0.000100 0.000008 0.000179 7 8 9 10 11 12 1 N -0.053182 -0.052059 -0.055482 0.237241 -0.051677 -0.053218 2 C 0.003594 -0.005404 -0.010129 -0.069113 -0.005164 0.004006 3 H 0.000993 0.002825 -0.000601 -0.008684 -0.000031 -0.000464 4 H 0.006708 0.001198 -0.000352 0.002847 0.001118 0.006738 5 H -0.000482 -0.000045 -0.000929 -0.003874 0.002826 0.001087 6 C 0.436956 0.423351 0.422042 -0.072656 -0.008471 0.003998 7 H 0.610064 -0.024201 -0.020879 0.004331 -0.000236 0.007903 8 H -0.024201 0.631966 -0.008219 -0.008150 -0.000928 -0.000251 9 H -0.020879 -0.008219 0.648905 -0.004476 -0.000015 0.001854 10 C 0.004331 -0.008150 -0.004476 4.637652 0.421165 0.437041 11 H -0.000236 -0.000928 -0.000015 0.421165 0.634156 -0.024007 12 H 0.007903 -0.000251 0.001854 0.437041 -0.024007 0.609959 13 H 0.001938 -0.000034 0.001355 0.424311 -0.008253 -0.021125 14 H -0.001638 0.002866 0.001240 -0.009125 0.002924 -0.001645 15 S -0.000134 0.001812 -0.000553 0.004083 0.001779 -0.000134 16 H 0.000069 0.000023 -0.000223 0.000181 0.000021 0.000069 13 14 15 16 1 N -0.055832 0.086209 -0.050824 0.004382 2 C -0.009788 -0.009807 0.012162 -0.001070 3 H -0.000925 0.003084 0.001482 0.000016 4 H -0.000363 -0.002612 -0.000361 -0.000100 5 H -0.000621 0.003052 0.001506 0.000008 6 C -0.004764 -0.009174 0.003995 0.000179 7 H 0.001938 -0.001638 -0.000134 0.000069 8 H -0.000034 0.002866 0.001812 0.000023 9 H 0.001355 0.001240 -0.000553 -0.000223 10 C 0.424311 -0.009125 0.004083 0.000181 11 H -0.008253 0.002924 0.001779 0.000021 12 H -0.021125 -0.001645 -0.000134 0.000069 13 H 0.646946 0.001235 -0.000542 -0.000228 14 H 0.001235 0.496176 0.294048 -0.003659 15 S -0.000542 0.294048 15.658408 0.343837 16 H -0.000228 -0.003659 0.343837 0.600181 Mulliken charges: 1 1 N -0.183390 2 C -0.016007 3 H 0.030568 4 H 0.011276 5 H 0.030899 6 C 0.007273 7 H 0.028196 8 H 0.035248 9 H 0.026461 10 C 0.007225 11 H 0.034791 12 H 0.028191 13 H 0.026692 14 H 0.146826 15 S -0.270564 16 H 0.056314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183390 2 C 0.056737 6 C 0.097179 10 C 0.096899 15 S -0.067424 APT charges: 1 1 N -0.730227 2 C 0.320277 3 H -0.009376 4 H -0.080932 5 H -0.008477 6 C 0.325569 7 H -0.083752 8 H -0.007433 9 H -0.013566 10 C 0.325540 11 H -0.008374 12 H -0.083709 13 H -0.012628 14 H 0.361700 15 S -0.326766 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730227 2 C 0.221492 6 C 0.220819 10 C 0.220828 15 S 0.067088 Electronic spatial extent (au): = 929.4600 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6735 Y= -0.8315 Z= -0.0001 Tot= 2.7998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8851 YY= -39.8778 ZZ= -43.0010 XY= -2.7119 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6305 YY= 3.3769 ZZ= 0.2536 XY= -2.7119 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1557 YYY= -1.7385 ZZZ= -0.0240 XYY= 1.6766 XXY= -8.2628 XXZ= 0.0000 XZZ= -6.1631 YZZ= 0.0040 YYZ= 0.0232 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8361 YYYY= -220.3646 ZZZZ= -219.9086 XXXY= -48.2667 XXXZ= 0.0010 YYYX= -27.0190 YYYZ= -0.0045 ZZZX= 0.1072 ZZZY= 0.0026 XXYY= -179.4376 XXZZ= -198.1624 YYZZ= -74.1358 XXYZ= -0.0019 YYXZ= -0.1075 ZZXY= -8.6323 N-N= 2.356415405527D+02 E-N=-1.825770904888D+03 KE= 5.723939068086D+02 Exact polarizability: 90.692 0.787 74.234 -0.001 -0.001 75.398 Approx polarizability: 117.867 -0.313 106.406 -0.001 -0.001 103.034 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000262 -0.000000169 -0.000004245 2 6 -0.000002050 0.000000699 0.000625882 3 1 0.000397787 -0.000166294 -0.000053205 4 1 0.000001458 -0.000000540 -0.000644446 5 1 -0.000397263 0.000165965 -0.000051367 6 6 -0.000015884 -0.000559993 -0.000309149 7 1 0.000003508 0.000574588 0.000318827 8 1 -0.000395648 -0.000040915 0.000171723 9 1 0.000412986 0.000132962 -0.000118873 10 6 0.000011884 0.000559150 -0.000310350 11 1 0.000396174 0.000039392 0.000172954 12 1 -0.000000256 -0.000574025 0.000319807 13 1 -0.000412433 -0.000130883 -0.000119524 14 1 0.000000021 0.000000067 0.000000564 15 16 -0.000000148 0.000000100 0.000002064 16 1 0.000000126 -0.000000103 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644446 RMS 0.000275602 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 27 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6526289018 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6415405458 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 0.000003 0.000000 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016597896 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68613469D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.75D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.62D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.90D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20063 -10.20063 -10.20061 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93967 Alpha occ. eigenvalues -- -0.72146 -0.72137 -0.71536 -0.60715 -0.48920 Alpha occ. eigenvalues -- -0.48374 -0.48348 -0.41745 -0.40990 -0.40927 Alpha occ. eigenvalues -- -0.38491 -0.37931 -0.37921 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05433 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08302 0.08846 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10613 0.10813 0.11461 0.12243 0.12464 Alpha virt. eigenvalues -- 0.13903 0.14109 0.16267 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17495 0.18314 0.19543 0.19616 0.19752 Alpha virt. eigenvalues -- 0.19827 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23231 0.24273 0.24860 0.25257 0.25611 Alpha virt. eigenvalues -- 0.26193 0.26525 0.26610 0.26631 0.27257 Alpha virt. eigenvalues -- 0.28085 0.28644 0.28724 0.28760 0.29515 Alpha virt. eigenvalues -- 0.29688 0.30080 0.31212 0.32433 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34358 0.34397 0.35680 Alpha virt. eigenvalues -- 0.35798 0.36492 0.36867 0.37174 0.37340 Alpha virt. eigenvalues -- 0.38220 0.38887 0.38895 0.40233 0.41344 Alpha virt. eigenvalues -- 0.42183 0.42989 0.43033 0.44201 0.44653 Alpha virt. eigenvalues -- 0.44800 0.46075 0.46103 0.47089 0.47616 Alpha virt. eigenvalues -- 0.48050 0.48691 0.49207 0.49873 0.49903 Alpha virt. eigenvalues -- 0.50963 0.52643 0.53931 0.54637 0.55566 Alpha virt. eigenvalues -- 0.55780 0.56292 0.56870 0.57602 0.58191 Alpha virt. eigenvalues -- 0.59767 0.59861 0.60201 0.61204 0.63765 Alpha virt. eigenvalues -- 0.64419 0.64640 0.65120 0.67447 0.67575 Alpha virt. eigenvalues -- 0.67954 0.73412 0.73665 0.74550 0.75035 Alpha virt. eigenvalues -- 0.76833 0.78264 0.78687 0.79448 0.81232 Alpha virt. eigenvalues -- 0.81900 0.82920 0.83214 0.84267 0.87191 Alpha virt. eigenvalues -- 0.87711 0.88219 0.88338 0.88902 0.91487 Alpha virt. eigenvalues -- 0.92777 0.93335 0.93374 0.96483 0.97386 Alpha virt. eigenvalues -- 0.99228 0.99310 1.00750 1.01090 1.02726 Alpha virt. eigenvalues -- 1.03027 1.03983 1.04652 1.04830 1.05938 Alpha virt. eigenvalues -- 1.06616 1.08890 1.09457 1.09850 1.10503 Alpha virt. eigenvalues -- 1.11214 1.12301 1.12918 1.12995 1.14225 Alpha virt. eigenvalues -- 1.15964 1.16125 1.17706 1.18744 1.19121 Alpha virt. eigenvalues -- 1.21192 1.23616 1.23749 1.24712 1.24808 Alpha virt. eigenvalues -- 1.25455 1.26047 1.26635 1.29942 1.31674 Alpha virt. eigenvalues -- 1.32253 1.32284 1.32916 1.36155 1.37586 Alpha virt. eigenvalues -- 1.37911 1.38337 1.40563 1.42125 1.44133 Alpha virt. eigenvalues -- 1.44341 1.45690 1.45843 1.47257 1.47952 Alpha virt. eigenvalues -- 1.49401 1.49849 1.50244 1.56896 1.57535 Alpha virt. eigenvalues -- 1.58771 1.59967 1.60983 1.61366 1.65524 Alpha virt. eigenvalues -- 1.66233 1.67803 1.73398 1.75783 1.80065 Alpha virt. eigenvalues -- 1.80396 1.83670 1.84180 1.84480 1.88756 Alpha virt. eigenvalues -- 1.89348 1.89831 1.94995 1.98657 1.99050 Alpha virt. eigenvalues -- 2.00178 2.03427 2.04060 2.04275 2.05703 Alpha virt. eigenvalues -- 2.06757 2.07788 2.09477 2.09928 2.13867 Alpha virt. eigenvalues -- 2.14765 2.14961 2.16219 2.16577 2.17018 Alpha virt. eigenvalues -- 2.17851 2.20405 2.20825 2.22353 2.23582 Alpha virt. eigenvalues -- 2.24208 2.26035 2.26134 2.27475 2.29415 Alpha virt. eigenvalues -- 2.30028 2.31727 2.33491 2.34072 2.34452 Alpha virt. eigenvalues -- 2.37163 2.37913 2.38573 2.40561 2.42907 Alpha virt. eigenvalues -- 2.44029 2.47478 2.48433 2.51316 2.52816 Alpha virt. eigenvalues -- 2.52829 2.54421 2.54615 2.55217 2.56130 Alpha virt. eigenvalues -- 2.56751 2.57445 2.58674 2.60982 2.62243 Alpha virt. eigenvalues -- 2.66729 2.68350 2.68406 2.69329 2.70215 Alpha virt. eigenvalues -- 2.70559 2.71124 2.71319 2.73773 2.76909 Alpha virt. eigenvalues -- 2.77730 2.79552 2.81095 2.82284 2.83594 Alpha virt. eigenvalues -- 2.84480 2.87740 2.87791 2.87974 2.90038 Alpha virt. eigenvalues -- 2.90135 2.91931 2.92617 2.93076 2.94305 Alpha virt. eigenvalues -- 2.95733 2.96193 2.96568 2.99047 2.99448 Alpha virt. eigenvalues -- 3.01104 3.01559 3.02029 3.02792 3.04332 Alpha virt. eigenvalues -- 3.05452 3.06708 3.06951 3.07527 3.09830 Alpha virt. eigenvalues -- 3.12701 3.15588 3.16751 3.17834 3.18435 Alpha virt. eigenvalues -- 3.19491 3.20542 3.24699 3.25131 3.26739 Alpha virt. eigenvalues -- 3.27782 3.30965 3.31580 3.32631 3.33094 Alpha virt. eigenvalues -- 3.33130 3.35242 3.36236 3.38707 3.40098 Alpha virt. eigenvalues -- 3.40411 3.41797 3.44919 3.45149 3.46251 Alpha virt. eigenvalues -- 3.47141 3.49725 3.50213 3.55122 3.55165 Alpha virt. eigenvalues -- 3.55430 3.55746 3.58279 3.58981 3.62450 Alpha virt. eigenvalues -- 3.62713 3.66598 3.67319 3.67483 3.69626 Alpha virt. eigenvalues -- 3.74973 3.75161 3.76430 3.76766 3.81319 Alpha virt. eigenvalues -- 3.81737 3.82194 3.90696 3.90974 3.91050 Alpha virt. eigenvalues -- 3.95239 3.95777 3.96554 3.97054 3.98079 Alpha virt. eigenvalues -- 3.99947 4.01609 4.03041 4.03807 4.07603 Alpha virt. eigenvalues -- 4.09035 4.09048 4.14047 4.14171 4.21062 Alpha virt. eigenvalues -- 4.21389 4.24903 4.25814 4.29462 4.37164 Alpha virt. eigenvalues -- 4.42499 4.44124 4.48037 4.48618 4.53606 Alpha virt. eigenvalues -- 4.60469 4.81689 4.83096 4.90570 5.10905 Alpha virt. eigenvalues -- 5.11298 5.15629 5.18494 5.28544 5.28752 Alpha virt. eigenvalues -- 5.46267 5.46535 5.52496 5.52592 5.57485 Alpha virt. eigenvalues -- 5.58755 5.69129 5.69292 5.72511 5.73137 Alpha virt. eigenvalues -- 5.76932 5.77426 5.77869 5.77894 5.79577 Alpha virt. eigenvalues -- 5.81840 5.82348 5.83436 5.83602 5.84065 Alpha virt. eigenvalues -- 5.85792 5.87536 5.90525 5.90758 5.90790 Alpha virt. eigenvalues -- 5.92862 5.93006 5.93313 5.94361 5.95079 Alpha virt. eigenvalues -- 5.99747 5.99862 6.05252 6.05723 6.06079 Alpha virt. eigenvalues -- 6.06556 6.06687 6.13371 6.14375 6.17234 Alpha virt. eigenvalues -- 6.21286 6.23082 6.23762 6.23800 6.26382 Alpha virt. eigenvalues -- 6.27005 6.28008 6.30294 6.30618 6.32240 Alpha virt. eigenvalues -- 6.33680 6.35455 6.35596 6.36753 6.38216 Alpha virt. eigenvalues -- 6.38694 6.39223 6.43321 6.45971 6.46652 Alpha virt. eigenvalues -- 6.47613 6.47979 6.50216 6.51086 6.52334 Alpha virt. eigenvalues -- 6.55395 6.55860 6.59815 6.64596 6.65307 Alpha virt. eigenvalues -- 6.68609 6.68779 6.69599 6.70370 6.75029 Alpha virt. eigenvalues -- 6.75431 6.76634 6.79983 6.80543 6.82741 Alpha virt. eigenvalues -- 6.83098 6.85129 6.87529 6.88082 6.94228 Alpha virt. eigenvalues -- 6.99948 7.01220 7.01798 7.05753 7.06109 Alpha virt. eigenvalues -- 7.08631 7.16544 7.17504 7.22101 7.24500 Alpha virt. eigenvalues -- 7.25729 7.36396 7.37126 7.37378 7.38075 Alpha virt. eigenvalues -- 7.39809 7.40159 7.40281 7.42422 7.43574 Alpha virt. eigenvalues -- 7.43960 7.48360 7.48584 7.48656 7.49861 Alpha virt. eigenvalues -- 7.50148 7.50458 7.50575 7.57265 7.57353 Alpha virt. eigenvalues -- 7.63403 7.66418 7.66647 7.68734 7.72621 Alpha virt. eigenvalues -- 7.73429 7.73952 7.75606 7.78262 7.80051 Alpha virt. eigenvalues -- 7.80315 7.81607 7.82465 7.85014 7.86055 Alpha virt. eigenvalues -- 7.86177 7.95366 7.96356 7.97045 7.98712 Alpha virt. eigenvalues -- 7.98826 7.99439 8.02042 8.03410 8.04191 Alpha virt. eigenvalues -- 8.05425 8.05771 8.07827 8.09389 8.13460 Alpha virt. eigenvalues -- 8.13568 8.14223 8.14671 8.17044 8.18683 Alpha virt. eigenvalues -- 8.19234 8.19394 8.22249 8.22421 8.23650 Alpha virt. eigenvalues -- 8.23803 8.26926 8.33795 8.36418 8.36602 Alpha virt. eigenvalues -- 8.38926 8.39635 8.40305 8.41331 8.41820 Alpha virt. eigenvalues -- 8.44970 8.45750 8.48031 8.48406 8.49444 Alpha virt. eigenvalues -- 8.49653 8.51443 8.51804 8.52169 8.52779 Alpha virt. eigenvalues -- 8.54338 8.57996 8.58854 8.58945 8.60548 Alpha virt. eigenvalues -- 8.60631 8.63799 8.66973 8.67662 8.71048 Alpha virt. eigenvalues -- 8.73460 8.79468 8.85565 8.85841 8.87820 Alpha virt. eigenvalues -- 8.89565 8.89799 8.90656 8.91458 8.91992 Alpha virt. eigenvalues -- 8.93680 8.96760 8.98131 8.98395 9.00641 Alpha virt. eigenvalues -- 9.01906 9.03660 9.05579 9.06128 9.07433 Alpha virt. eigenvalues -- 9.08944 9.13299 9.13538 9.13591 9.16791 Alpha virt. eigenvalues -- 9.17179 9.23306 9.31589 9.42938 9.43538 Alpha virt. eigenvalues -- 9.48858 9.67715 9.72898 9.73466 9.76966 Alpha virt. eigenvalues -- 9.79349 9.79488 9.81264 9.83792 9.84664 Alpha virt. eigenvalues -- 9.85340 9.88322 9.88539 9.88659 9.90550 Alpha virt. eigenvalues -- 9.91244 9.93521 9.94868 9.95284 10.12147 Alpha virt. eigenvalues -- 10.12596 10.13115 10.22543 10.22586 10.25979 Alpha virt. eigenvalues -- 10.27885 10.27926 10.32771 10.40844 10.42968 Alpha virt. eigenvalues -- 10.44885 10.45998 10.58315 10.58686 10.62316 Alpha virt. eigenvalues -- 10.62419 10.68569 10.71200 10.78002 11.01353 Alpha virt. eigenvalues -- 11.35795 11.35855 12.09034 12.29644 12.33110 Alpha virt. eigenvalues -- 12.33834 12.35119 12.35559 12.44275 13.29091 Alpha virt. eigenvalues -- 13.36597 13.36871 24.76583 28.76146 29.05414 Alpha virt. eigenvalues -- 29.09801 29.09983 29.14187 29.18874 38.10148 Alpha virt. eigenvalues -- 84.18534 148.14884 148.15319 148.15661 197.46196 Alpha virt. eigenvalues -- 451.22642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929292 0.221919 -0.054486 -0.052060 -0.054073 0.237241 2 C 0.221919 4.664009 0.428992 0.434044 0.426785 -0.069113 3 H -0.054486 0.428992 0.635305 -0.022173 -0.012719 -0.003874 4 H -0.052060 0.434044 -0.022173 0.632881 -0.021994 0.002847 5 H -0.054073 0.426785 -0.012719 -0.021994 0.637324 -0.008684 6 C 0.237241 -0.069113 -0.003874 0.002847 -0.008684 4.637652 7 H -0.053218 0.004006 0.001087 0.006738 -0.000464 0.437041 8 H -0.051677 -0.005164 0.002826 0.001118 -0.000031 0.421165 9 H -0.055832 -0.009788 -0.000621 -0.000363 -0.000925 0.424311 10 C 0.237240 -0.069031 -0.008347 0.003207 -0.003584 -0.072656 11 H -0.052059 -0.005404 -0.000045 0.001198 0.002825 -0.008150 12 H -0.053182 0.003594 -0.000482 0.006708 0.000993 0.004331 13 H -0.055482 -0.010129 -0.000929 -0.000352 -0.000601 -0.004476 14 H 0.086209 -0.009807 0.003052 -0.002612 0.003084 -0.009125 15 S -0.050824 0.012162 0.001506 -0.000361 0.001482 0.004083 16 H 0.004382 -0.001070 0.000008 -0.000100 0.000016 0.000181 7 8 9 10 11 12 1 N -0.053218 -0.051677 -0.055832 0.237240 -0.052059 -0.053182 2 C 0.004006 -0.005164 -0.009788 -0.069031 -0.005404 0.003594 3 H 0.001087 0.002826 -0.000621 -0.008347 -0.000045 -0.000482 4 H 0.006738 0.001118 -0.000363 0.003207 0.001198 0.006708 5 H -0.000464 -0.000031 -0.000925 -0.003584 0.002825 0.000993 6 C 0.437041 0.421165 0.424311 -0.072656 -0.008150 0.004331 7 H 0.609959 -0.024007 -0.021125 0.003998 -0.000251 0.007903 8 H -0.024007 0.634156 -0.008253 -0.008471 -0.000928 -0.000236 9 H -0.021125 -0.008253 0.646946 -0.004764 -0.000034 0.001938 10 C 0.003998 -0.008471 -0.004764 4.637788 0.423351 0.436956 11 H -0.000251 -0.000928 -0.000034 0.423351 0.631966 -0.024201 12 H 0.007903 -0.000236 0.001938 0.436956 -0.024201 0.610064 13 H 0.001854 -0.000015 0.001355 0.422042 -0.008219 -0.020879 14 H -0.001645 0.002924 0.001235 -0.009174 0.002866 -0.001638 15 S -0.000134 0.001779 -0.000542 0.003995 0.001812 -0.000134 16 H 0.000069 0.000021 -0.000228 0.000179 0.000023 0.000069 13 14 15 16 1 N -0.055482 0.086209 -0.050824 0.004382 2 C -0.010129 -0.009807 0.012162 -0.001070 3 H -0.000929 0.003052 0.001506 0.000008 4 H -0.000352 -0.002612 -0.000361 -0.000100 5 H -0.000601 0.003084 0.001482 0.000016 6 C -0.004476 -0.009125 0.004083 0.000181 7 H 0.001854 -0.001645 -0.000134 0.000069 8 H -0.000015 0.002924 0.001779 0.000021 9 H 0.001355 0.001235 -0.000542 -0.000228 10 C 0.422042 -0.009174 0.003995 0.000179 11 H -0.008219 0.002866 0.001812 0.000023 12 H -0.020879 -0.001638 -0.000134 0.000069 13 H 0.648905 0.001240 -0.000553 -0.000223 14 H 0.001240 0.496176 0.294048 -0.003659 15 S -0.000553 0.294048 15.658408 0.343837 16 H -0.000223 -0.003659 0.343837 0.600181 Mulliken charges: 1 1 N -0.183390 2 C -0.016007 3 H 0.030899 4 H 0.011276 5 H 0.030568 6 C 0.007225 7 H 0.028191 8 H 0.034791 9 H 0.026692 10 C 0.007273 11 H 0.035248 12 H 0.028196 13 H 0.026461 14 H 0.146826 15 S -0.270564 16 H 0.056314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183390 2 C 0.056737 6 C 0.096899 10 C 0.097179 15 S -0.067424 APT charges: 1 1 N -0.730227 2 C 0.320277 3 H -0.008477 4 H -0.080932 5 H -0.009376 6 C 0.325540 7 H -0.083709 8 H -0.008374 9 H -0.012628 10 C 0.325569 11 H -0.007433 12 H -0.083752 13 H -0.013566 14 H 0.361700 15 S -0.326766 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730227 2 C 0.221492 6 C 0.220828 10 C 0.220819 15 S 0.067088 Electronic spatial extent (au): = 929.4600 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6735 Y= -0.8315 Z= 0.0001 Tot= 2.7998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8851 YY= -39.8778 ZZ= -43.0010 XY= -2.7119 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6305 YY= 3.3769 ZZ= 0.2536 XY= -2.7119 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1557 YYY= -1.7385 ZZZ= 0.0240 XYY= 1.6766 XXY= -8.2628 XXZ= 0.0000 XZZ= -6.1631 YZZ= 0.0040 YYZ= -0.0232 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8361 YYYY= -220.3646 ZZZZ= -219.9086 XXXY= -48.2667 XXXZ= -0.0010 YYYX= -27.0190 YYYZ= 0.0045 ZZZX= -0.1072 ZZZY= -0.0026 XXYY= -179.4376 XXZZ= -198.1624 YYZZ= -74.1358 XXYZ= 0.0019 YYXZ= 0.1075 ZZXY= -8.6323 N-N= 2.356415405458D+02 E-N=-1.825770904873D+03 KE= 5.723939068050D+02 Exact polarizability: 90.692 0.787 74.234 0.001 0.001 75.398 Approx polarizability: 117.867 -0.313 106.406 0.001 0.001 103.034 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000261 -0.000000169 0.000004244 2 6 -0.000002050 0.000000695 -0.000625882 3 1 -0.000397263 0.000165966 0.000051367 4 1 0.000001458 -0.000000539 0.000644446 5 1 0.000397787 -0.000166293 0.000053205 6 6 0.000011885 0.000559152 0.000310347 7 1 -0.000000256 -0.000574026 -0.000319806 8 1 0.000396173 0.000039391 -0.000172953 9 1 -0.000412434 -0.000130883 0.000119526 10 6 -0.000015883 -0.000559992 0.000309153 11 1 -0.000395649 -0.000040916 -0.000171723 12 1 0.000003508 0.000574587 -0.000318828 13 1 0.000412986 0.000132962 0.000118872 14 1 0.000000021 0.000000067 -0.000000564 15 16 -0.000000149 0.000000100 -0.000002064 16 1 0.000000126 -0.000000103 0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644446 RMS 0.000275602 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 27 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6504564193 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6393634494 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.48D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000102 -0.000005 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016597888 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.70213055D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 7.00D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.41D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.61D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.52D-04 4.62D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.62D-09 9.73D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.60D-12 3.40D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.92D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.27D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83012 -14.33125 -10.20066 -10.20066 -10.20064 Alpha occ. eigenvalues -- -7.91265 -5.87549 -5.87242 -5.86772 -0.93934 Alpha occ. eigenvalues -- -0.72140 -0.72130 -0.71530 -0.60665 -0.48940 Alpha occ. eigenvalues -- -0.48347 -0.48320 -0.41744 -0.41016 -0.40949 Alpha occ. eigenvalues -- -0.38525 -0.37924 -0.37916 -0.34588 -0.24269 Alpha occ. eigenvalues -- -0.23636 Alpha virt. eigenvalues -- -0.01290 0.01026 0.01506 0.01703 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04792 0.05410 0.05911 Alpha virt. eigenvalues -- 0.06214 0.08290 0.08838 0.08920 0.10094 Alpha virt. eigenvalues -- 0.10614 0.10814 0.11459 0.12249 0.12461 Alpha virt. eigenvalues -- 0.13899 0.14116 0.16263 0.16646 0.16930 Alpha virt. eigenvalues -- 0.17497 0.18313 0.19550 0.19610 0.19737 Alpha virt. eigenvalues -- 0.19825 0.20384 0.20967 0.21968 0.22760 Alpha virt. eigenvalues -- 0.23243 0.24266 0.24856 0.25259 0.25605 Alpha virt. eigenvalues -- 0.26181 0.26535 0.26612 0.26633 0.27258 Alpha virt. eigenvalues -- 0.28086 0.28642 0.28723 0.28752 0.29515 Alpha virt. eigenvalues -- 0.29697 0.30085 0.31215 0.32451 0.32910 Alpha virt. eigenvalues -- 0.33389 0.33615 0.34358 0.34416 0.35679 Alpha virt. eigenvalues -- 0.35797 0.36490 0.36855 0.37178 0.37336 Alpha virt. eigenvalues -- 0.38229 0.38884 0.38893 0.40199 0.41340 Alpha virt. eigenvalues -- 0.42203 0.42984 0.43026 0.44174 0.44646 Alpha virt. eigenvalues -- 0.44770 0.46079 0.46120 0.47103 0.47674 Alpha virt. eigenvalues -- 0.48115 0.48675 0.49198 0.49891 0.49912 Alpha virt. eigenvalues -- 0.50956 0.52662 0.53818 0.54544 0.55576 Alpha virt. eigenvalues -- 0.55784 0.56271 0.56878 0.57577 0.58179 Alpha virt. eigenvalues -- 0.59761 0.59867 0.60202 0.61195 0.63710 Alpha virt. eigenvalues -- 0.64398 0.64670 0.65096 0.67434 0.67575 Alpha virt. eigenvalues -- 0.67971 0.73397 0.73626 0.74525 0.75022 Alpha virt. eigenvalues -- 0.76815 0.78188 0.78723 0.79454 0.81219 Alpha virt. eigenvalues -- 0.81895 0.82911 0.83213 0.84231 0.87178 Alpha virt. eigenvalues -- 0.87720 0.88223 0.88350 0.88917 0.91468 Alpha virt. eigenvalues -- 0.92747 0.93321 0.93343 0.96499 0.97383 Alpha virt. eigenvalues -- 0.99215 0.99312 1.00693 1.01134 1.02746 Alpha virt. eigenvalues -- 1.02974 1.04034 1.04685 1.04796 1.05956 Alpha virt. eigenvalues -- 1.06643 1.08879 1.09486 1.09823 1.10477 Alpha virt. eigenvalues -- 1.11308 1.12334 1.12836 1.12988 1.14231 Alpha virt. eigenvalues -- 1.15998 1.16132 1.17722 1.18753 1.19111 Alpha virt. eigenvalues -- 1.21193 1.23605 1.23788 1.24735 1.24880 Alpha virt. eigenvalues -- 1.25440 1.26005 1.26598 1.29997 1.31699 Alpha virt. eigenvalues -- 1.32294 1.32304 1.32980 1.36094 1.37780 Alpha virt. eigenvalues -- 1.37956 1.38391 1.40552 1.42199 1.44139 Alpha virt. eigenvalues -- 1.44175 1.45633 1.45656 1.47153 1.47914 Alpha virt. eigenvalues -- 1.49338 1.49867 1.50194 1.56821 1.57559 Alpha virt. eigenvalues -- 1.58683 1.59982 1.60991 1.61436 1.65485 Alpha virt. eigenvalues -- 1.66275 1.67824 1.73404 1.75856 1.80178 Alpha virt. eigenvalues -- 1.80512 1.83750 1.84325 1.84612 1.88802 Alpha virt. eigenvalues -- 1.89393 1.89865 1.94952 1.98577 1.98976 Alpha virt. eigenvalues -- 2.00163 2.03461 2.04072 2.04205 2.05671 Alpha virt. eigenvalues -- 2.06808 2.07774 2.09431 2.09879 2.13948 Alpha virt. eigenvalues -- 2.14595 2.14864 2.16210 2.16592 2.16968 Alpha virt. eigenvalues -- 2.17915 2.20459 2.20734 2.22261 2.23637 Alpha virt. eigenvalues -- 2.24097 2.25946 2.26109 2.27508 2.29347 Alpha virt. eigenvalues -- 2.29989 2.31794 2.33570 2.34097 2.34504 Alpha virt. eigenvalues -- 2.37241 2.37941 2.38686 2.40692 2.42933 Alpha virt. eigenvalues -- 2.44085 2.47424 2.48306 2.51326 2.52864 Alpha virt. eigenvalues -- 2.52970 2.54497 2.54695 2.55321 2.56163 Alpha virt. eigenvalues -- 2.56790 2.57475 2.58877 2.61053 2.62338 Alpha virt. eigenvalues -- 2.66828 2.68442 2.68459 2.69299 2.70333 Alpha virt. eigenvalues -- 2.70557 2.71273 2.71525 2.73794 2.76909 Alpha virt. eigenvalues -- 2.77600 2.79563 2.81036 2.82312 2.83561 Alpha virt. eigenvalues -- 2.84371 2.87542 2.87636 2.87961 2.89934 Alpha virt. eigenvalues -- 2.90106 2.91909 2.92600 2.93007 2.94304 Alpha virt. eigenvalues -- 2.95599 2.96019 2.96516 2.98794 2.99454 Alpha virt. eigenvalues -- 3.00990 3.01440 3.02031 3.02795 3.04184 Alpha virt. eigenvalues -- 3.05209 3.06517 3.06889 3.07160 3.09650 Alpha virt. eigenvalues -- 3.12644 3.15611 3.16762 3.17882 3.18445 Alpha virt. eigenvalues -- 3.19518 3.20530 3.24784 3.25172 3.26720 Alpha virt. eigenvalues -- 3.27742 3.30996 3.31599 3.32680 3.33057 Alpha virt. eigenvalues -- 3.33313 3.35230 3.36355 3.38660 3.40237 Alpha virt. eigenvalues -- 3.40625 3.41916 3.44802 3.45195 3.46311 Alpha virt. eigenvalues -- 3.47227 3.49831 3.50284 3.55124 3.55164 Alpha virt. eigenvalues -- 3.55333 3.55515 3.58407 3.59145 3.62468 Alpha virt. eigenvalues -- 3.62810 3.66592 3.67386 3.67477 3.69862 Alpha virt. eigenvalues -- 3.74864 3.74947 3.76609 3.76969 3.81278 Alpha virt. eigenvalues -- 3.81814 3.82227 3.90425 3.90688 3.90748 Alpha virt. eigenvalues -- 3.95152 3.95637 3.96546 3.97000 3.98168 Alpha virt. eigenvalues -- 3.99802 4.01579 4.03082 4.03846 4.07691 Alpha virt. eigenvalues -- 4.09040 4.09114 4.14027 4.14168 4.21076 Alpha virt. eigenvalues -- 4.21462 4.25121 4.26125 4.29550 4.37208 Alpha virt. eigenvalues -- 4.42522 4.44229 4.48186 4.48775 4.53668 Alpha virt. eigenvalues -- 4.60537 4.81790 4.83156 4.90575 5.10719 Alpha virt. eigenvalues -- 5.11118 5.15810 5.18309 5.28409 5.28617 Alpha virt. eigenvalues -- 5.46246 5.46521 5.52438 5.52544 5.57408 Alpha virt. eigenvalues -- 5.58820 5.69193 5.69339 5.72463 5.73149 Alpha virt. eigenvalues -- 5.76888 5.77419 5.77912 5.77926 5.79605 Alpha virt. eigenvalues -- 5.81833 5.82347 5.83334 5.83497 5.84068 Alpha virt. eigenvalues -- 5.85763 5.87577 5.90477 5.90708 5.90744 Alpha virt. eigenvalues -- 5.92928 5.93164 5.93388 5.94143 5.95049 Alpha virt. eigenvalues -- 5.99867 5.99993 6.05273 6.05722 6.05999 Alpha virt. eigenvalues -- 6.06457 6.06553 6.13035 6.14001 6.17111 Alpha virt. eigenvalues -- 6.21226 6.23304 6.23867 6.23902 6.25931 Alpha virt. eigenvalues -- 6.26960 6.27986 6.30365 6.30700 6.32110 Alpha virt. eigenvalues -- 6.33400 6.35481 6.35767 6.36653 6.38065 Alpha virt. eigenvalues -- 6.38833 6.39121 6.43310 6.45908 6.46591 Alpha virt. eigenvalues -- 6.47610 6.48002 6.50211 6.51200 6.52338 Alpha virt. eigenvalues -- 6.55659 6.56227 6.59912 6.64788 6.65496 Alpha virt. eigenvalues -- 6.68766 6.69065 6.69684 6.70315 6.75041 Alpha virt. eigenvalues -- 6.75393 6.76578 6.80137 6.80287 6.82882 Alpha virt. eigenvalues -- 6.83238 6.85143 6.87559 6.88363 6.94203 Alpha virt. eigenvalues -- 6.99896 7.01119 7.01696 7.05851 7.05932 Alpha virt. eigenvalues -- 7.08924 7.16978 7.17656 7.22229 7.24690 Alpha virt. eigenvalues -- 7.25823 7.36495 7.36887 7.37088 7.37844 Alpha virt. eigenvalues -- 7.39503 7.39954 7.40035 7.41964 7.43120 Alpha virt. eigenvalues -- 7.43555 7.48069 7.48147 7.48308 7.49675 Alpha virt. eigenvalues -- 7.49942 7.50239 7.50341 7.56796 7.56868 Alpha virt. eigenvalues -- 7.63303 7.66140 7.66372 7.68735 7.72361 Alpha virt. eigenvalues -- 7.73347 7.73843 7.75542 7.77833 7.79804 Alpha virt. eigenvalues -- 7.80061 7.81625 7.82534 7.84977 7.86014 Alpha virt. eigenvalues -- 7.86371 7.95367 7.96385 7.97088 7.98869 Alpha virt. eigenvalues -- 7.98922 7.99520 8.02202 8.03559 8.04089 Alpha virt. eigenvalues -- 8.05514 8.06054 8.07900 8.09451 8.13439 Alpha virt. eigenvalues -- 8.13772 8.14054 8.14980 8.16944 8.18724 Alpha virt. eigenvalues -- 8.19103 8.19460 8.22055 8.22197 8.23806 Alpha virt. eigenvalues -- 8.23937 8.27054 8.33933 8.36456 8.36626 Alpha virt. eigenvalues -- 8.38971 8.39724 8.40416 8.41198 8.41644 Alpha virt. eigenvalues -- 8.44829 8.45659 8.48104 8.48315 8.49242 Alpha virt. eigenvalues -- 8.49553 8.51264 8.51633 8.52175 8.52935 Alpha virt. eigenvalues -- 8.54391 8.57669 8.58901 8.58929 8.60886 Alpha virt. eigenvalues -- 8.60919 8.63851 8.67027 8.67696 8.71012 Alpha virt. eigenvalues -- 8.73657 8.79725 8.85861 8.86106 8.87989 Alpha virt. eigenvalues -- 8.89383 8.89608 8.90638 8.91847 8.91889 Alpha virt. eigenvalues -- 8.93710 8.96865 8.98035 8.98449 9.00704 Alpha virt. eigenvalues -- 9.02153 9.03834 9.05727 9.06446 9.07531 Alpha virt. eigenvalues -- 9.09177 9.13346 9.13662 9.13810 9.16995 Alpha virt. eigenvalues -- 9.17365 9.23328 9.31683 9.42857 9.43470 Alpha virt. eigenvalues -- 9.48868 9.67621 9.73073 9.73558 9.77197 Alpha virt. eigenvalues -- 9.79759 9.79843 9.81599 9.83708 9.84460 Alpha virt. eigenvalues -- 9.85051 9.87561 9.88373 9.88431 9.90412 Alpha virt. eigenvalues -- 9.91026 9.93139 9.94517 9.94946 10.11759 Alpha virt. eigenvalues -- 10.12446 10.12777 10.22629 10.22694 10.26271 Alpha virt. eigenvalues -- 10.27344 10.27476 10.32756 10.40594 10.42836 Alpha virt. eigenvalues -- 10.44882 10.45956 10.57974 10.58359 10.62462 Alpha virt. eigenvalues -- 10.62579 10.68653 10.71135 10.78287 11.01098 Alpha virt. eigenvalues -- 11.35482 11.35542 12.09036 12.29394 12.32851 Alpha virt. eigenvalues -- 12.33665 12.35002 12.35471 12.44120 13.29513 Alpha virt. eigenvalues -- 13.36937 13.37204 24.76559 28.76147 29.05229 Alpha virt. eigenvalues -- 29.09796 29.09982 29.14185 29.18850 38.10106 Alpha virt. eigenvalues -- 84.18513 148.14655 148.15333 148.15671 197.46145 Alpha virt. eigenvalues -- 451.22603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.933992 0.221144 -0.054414 -0.052337 -0.054414 0.236509 2 C 0.221144 4.665812 0.427636 0.433686 0.427636 -0.068457 3 H -0.054414 0.427636 0.635302 -0.022302 -0.012920 -0.003600 4 H -0.052337 0.433686 -0.022302 0.632811 -0.022302 0.003189 5 H -0.054414 0.427636 -0.012920 -0.022302 0.635302 -0.008390 6 C 0.236509 -0.068457 -0.003600 0.003189 -0.008390 4.639734 7 H -0.053542 0.003939 0.001103 0.006775 -0.000473 0.436704 8 H -0.051985 -0.005180 0.002947 0.001215 -0.000015 0.422054 9 H -0.055762 -0.009826 -0.000594 -0.000355 -0.000936 0.423043 10 C 0.236509 -0.068457 -0.008390 0.003189 -0.003600 -0.072054 11 H -0.051985 -0.005180 -0.000015 0.001215 0.002947 -0.008207 12 H -0.053542 0.003939 -0.000473 0.006775 0.001103 0.004301 13 H -0.055762 -0.009826 -0.000936 -0.000355 -0.000594 -0.004490 14 H 0.086740 -0.009859 0.003093 -0.002640 0.003093 -0.009194 15 S -0.051209 0.012144 0.001522 -0.000355 0.001522 0.004082 16 H 0.004379 -0.001070 0.000014 -0.000100 0.000014 0.000183 7 8 9 10 11 12 1 N -0.053542 -0.051985 -0.055762 0.236509 -0.051985 -0.053542 2 C 0.003939 -0.005180 -0.009826 -0.068457 -0.005180 0.003939 3 H 0.001103 0.002947 -0.000594 -0.008390 -0.000015 -0.000473 4 H 0.006775 0.001215 -0.000355 0.003189 0.001215 0.006775 5 H -0.000473 -0.000015 -0.000936 -0.003600 0.002947 0.001103 6 C 0.436704 0.422054 0.423043 -0.072054 -0.008207 0.004301 7 H 0.609922 -0.024268 -0.021188 0.004301 -0.000243 0.007961 8 H -0.024268 0.632079 -0.008442 -0.008207 -0.000939 -0.000243 9 H -0.021188 -0.008442 0.646897 -0.004490 -0.000010 0.001962 10 C 0.004301 -0.008207 -0.004490 4.639734 0.422054 0.436704 11 H -0.000243 -0.000939 -0.000010 0.422054 0.632079 -0.024268 12 H 0.007961 -0.000243 0.001962 0.436704 -0.024268 0.609922 13 H 0.001962 -0.000010 0.001441 0.423043 -0.008442 -0.021188 14 H -0.001668 0.002917 0.001250 -0.009194 0.002917 -0.001668 15 S -0.000135 0.001790 -0.000554 0.004082 0.001790 -0.000135 16 H 0.000068 0.000022 -0.000226 0.000183 0.000022 0.000068 13 14 15 16 1 N -0.055762 0.086740 -0.051209 0.004379 2 C -0.009826 -0.009859 0.012144 -0.001070 3 H -0.000936 0.003093 0.001522 0.000014 4 H -0.000355 -0.002640 -0.000355 -0.000100 5 H -0.000594 0.003093 0.001522 0.000014 6 C -0.004490 -0.009194 0.004082 0.000183 7 H 0.001962 -0.001668 -0.000135 0.000068 8 H -0.000010 0.002917 0.001790 0.000022 9 H 0.001441 0.001250 -0.000554 -0.000226 10 C 0.423043 -0.009194 0.004082 0.000183 11 H -0.008442 0.002917 0.001790 0.000022 12 H -0.021188 -0.001668 -0.000135 0.000068 13 H 0.646897 0.001250 -0.000554 -0.000226 14 H 0.001250 0.496482 0.293965 -0.003629 15 S -0.000554 0.293965 15.658960 0.343860 16 H -0.000226 -0.003629 0.343860 0.600219 Mulliken charges: 1 1 N -0.184320 2 C -0.018080 3 H 0.032029 4 H 0.011890 5 H 0.032029 6 C 0.004594 7 H 0.028782 8 H 0.036264 9 H 0.027789 10 C 0.004594 11 H 0.036264 12 H 0.028782 13 H 0.027789 14 H 0.146146 15 S -0.270773 16 H 0.056220 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.184320 2 C 0.057869 6 C 0.097430 10 C 0.097430 15 S -0.068408 APT charges: 1 1 N -0.730340 2 C 0.319425 3 H -0.008611 4 H -0.080678 5 H -0.008611 6 C 0.324645 7 H -0.083422 8 H -0.007578 9 H -0.012795 10 C 0.324645 11 H -0.007578 12 H -0.083422 13 H -0.012795 14 H 0.362512 15 S -0.327523 16 H 0.032128 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730340 2 C 0.221525 6 C 0.220849 10 C 0.220849 15 S 0.067117 Electronic spatial extent (au): = 929.3550 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6753 Y= -0.8319 Z= 0.0000 Tot= 2.8016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8892 YY= -39.8931 ZZ= -43.0160 XY= -2.7120 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6231 YY= 3.3730 ZZ= 0.2501 XY= -2.7120 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.2206 YYY= -1.7910 ZZZ= 0.0000 XYY= 1.7136 XXY= -8.2637 XXZ= 0.0000 XZZ= -6.1240 YZZ= 0.0596 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8502 YYYY= -220.4157 ZZZZ= -219.9774 XXXY= -48.2600 XXXZ= 0.0000 YYYX= -26.9582 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.5156 XXZZ= -198.2461 YYZZ= -74.1638 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.7066 N-N= 2.356393634494D+02 E-N=-1.825768522069D+03 KE= 5.723929077016D+02 Exact polarizability: 90.763 0.789 74.225 0.000 0.000 75.390 Approx polarizability: 117.964 -0.309 106.410 0.000 0.000 103.039 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000228029 -0.000021889 0.000000000 2 6 0.000231823 -0.001285525 0.000000001 3 1 -0.000180350 0.000409401 -0.000196999 4 1 0.000071063 0.000461944 -0.000000001 5 1 -0.000180351 0.000409401 0.000196999 6 6 0.000269401 0.000640530 -0.001120054 7 1 0.000074598 -0.000234357 0.000426943 8 1 -0.000213498 -0.000352152 0.000258025 9 1 -0.000195826 -0.000040211 0.000425564 10 6 0.000269402 0.000640531 0.001120053 11 1 -0.000213497 -0.000352152 -0.000258025 12 1 0.000074598 -0.000234359 -0.000426942 13 1 -0.000195828 -0.000040211 -0.000425564 14 1 0.000046370 0.000015871 0.000000000 15 16 -0.000090686 -0.000018063 0.000000000 16 1 0.000004754 0.000001238 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285525 RMS 0.000391069 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 28 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6548628515 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6437793364 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.35D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.91D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= -0.000102 0.000005 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016597869 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.66870391D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.98D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.00D+00 6.37D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.58D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.50D-04 4.55D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.38D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.57D-09 9.76D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.65D-12 3.44D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.87D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83018 -14.33193 -10.20060 -10.20060 -10.20058 Alpha occ. eigenvalues -- -7.91271 -5.87556 -5.87248 -5.86778 -0.94001 Alpha occ. eigenvalues -- -0.72152 -0.72143 -0.71542 -0.60766 -0.48900 Alpha occ. eigenvalues -- -0.48400 -0.48376 -0.41746 -0.40964 -0.40905 Alpha occ. eigenvalues -- -0.38458 -0.37939 -0.37927 -0.34592 -0.24274 Alpha occ. eigenvalues -- -0.23679 Alpha virt. eigenvalues -- -0.01284 0.01026 0.01497 0.01692 0.03137 Alpha virt. eigenvalues -- 0.04157 0.04406 0.04808 0.05456 0.05921 Alpha virt. eigenvalues -- 0.06220 0.08314 0.08855 0.08940 0.10098 Alpha virt. eigenvalues -- 0.10615 0.10809 0.11464 0.12237 0.12465 Alpha virt. eigenvalues -- 0.13906 0.14101 0.16271 0.16632 0.16938 Alpha virt. eigenvalues -- 0.17494 0.18314 0.19535 0.19620 0.19767 Alpha virt. eigenvalues -- 0.19828 0.20392 0.20975 0.22012 0.22770 Alpha virt. eigenvalues -- 0.23218 0.24281 0.24865 0.25256 0.25616 Alpha virt. eigenvalues -- 0.26207 0.26515 0.26611 0.26628 0.27257 Alpha virt. eigenvalues -- 0.28085 0.28643 0.28734 0.28764 0.29515 Alpha virt. eigenvalues -- 0.29679 0.30074 0.31209 0.32414 0.32927 Alpha virt. eigenvalues -- 0.33412 0.33637 0.34360 0.34376 0.35681 Alpha virt. eigenvalues -- 0.35800 0.36492 0.36878 0.37171 0.37345 Alpha virt. eigenvalues -- 0.38211 0.38892 0.38895 0.40267 0.41348 Alpha virt. eigenvalues -- 0.42164 0.42977 0.43056 0.44232 0.44659 Alpha virt. eigenvalues -- 0.44829 0.46071 0.46084 0.47088 0.47559 Alpha virt. eigenvalues -- 0.47985 0.48714 0.49198 0.49863 0.49883 Alpha virt. eigenvalues -- 0.50970 0.52623 0.54044 0.54731 0.55557 Alpha virt. eigenvalues -- 0.55775 0.56312 0.56863 0.57625 0.58203 Alpha virt. eigenvalues -- 0.59775 0.59855 0.60202 0.61206 0.63820 Alpha virt. eigenvalues -- 0.64437 0.64609 0.65150 0.67463 0.67574 Alpha virt. eigenvalues -- 0.67939 0.73425 0.73703 0.74576 0.75049 Alpha virt. eigenvalues -- 0.76850 0.78347 0.78647 0.79440 0.81247 Alpha virt. eigenvalues -- 0.81903 0.82929 0.83214 0.84303 0.87204 Alpha virt. eigenvalues -- 0.87701 0.88212 0.88325 0.88886 0.91503 Alpha virt. eigenvalues -- 0.92808 0.93346 0.93407 0.96479 0.97381 Alpha virt. eigenvalues -- 0.99239 0.99296 1.00802 1.01048 1.02712 Alpha virt. eigenvalues -- 1.03077 1.03930 1.04634 1.04856 1.05916 Alpha virt. eigenvalues -- 1.06585 1.08897 1.09427 1.09863 1.10528 Alpha virt. eigenvalues -- 1.11121 1.12283 1.13000 1.13001 1.14221 Alpha virt. eigenvalues -- 1.15930 1.16118 1.17693 1.18735 1.19131 Alpha virt. eigenvalues -- 1.21191 1.23630 1.23701 1.24715 1.24725 Alpha virt. eigenvalues -- 1.25477 1.26084 1.26665 1.29888 1.31647 Alpha virt. eigenvalues -- 1.32225 1.32250 1.32857 1.36217 1.37386 Alpha virt. eigenvalues -- 1.37869 1.38281 1.40572 1.42048 1.44215 Alpha virt. eigenvalues -- 1.44418 1.45755 1.46028 1.47365 1.47975 Alpha virt. eigenvalues -- 1.49472 1.49824 1.50295 1.56983 1.57501 Alpha virt. eigenvalues -- 1.58863 1.59947 1.60977 1.61291 1.65553 Alpha virt. eigenvalues -- 1.66194 1.67787 1.73391 1.75711 1.79952 Alpha virt. eigenvalues -- 1.80281 1.83586 1.84035 1.84353 1.88701 Alpha virt. eigenvalues -- 1.89302 1.89791 1.95041 1.98734 1.99122 Alpha virt. eigenvalues -- 2.00192 2.03397 2.04050 2.04345 2.05733 Alpha virt. eigenvalues -- 2.06702 2.07805 2.09522 2.09974 2.13794 Alpha virt. eigenvalues -- 2.14941 2.15054 2.16238 2.16563 2.17069 Alpha virt. eigenvalues -- 2.17778 2.20352 2.20908 2.22458 2.23534 Alpha virt. eigenvalues -- 2.24315 2.26125 2.26143 2.27438 2.29480 Alpha virt. eigenvalues -- 2.30069 2.31662 2.33424 2.34049 2.34394 Alpha virt. eigenvalues -- 2.37080 2.37883 2.38455 2.40431 2.42883 Alpha virt. eigenvalues -- 2.43970 2.47517 2.48578 2.51308 2.52666 Alpha virt. eigenvalues -- 2.52795 2.54341 2.54524 2.55094 2.56096 Alpha virt. eigenvalues -- 2.56716 2.57406 2.58508 2.60911 2.62149 Alpha virt. eigenvalues -- 2.66614 2.68264 2.68311 2.69380 2.70122 Alpha virt. eigenvalues -- 2.70561 2.71025 2.71084 2.73760 2.76919 Alpha virt. eigenvalues -- 2.77859 2.79536 2.81155 2.82263 2.83623 Alpha virt. eigenvalues -- 2.84582 2.87800 2.87932 2.88114 2.90089 Alpha virt. eigenvalues -- 2.90227 2.91962 2.92612 2.93146 2.94303 Alpha virt. eigenvalues -- 2.95855 2.96356 2.96607 2.99313 2.99426 Alpha virt. eigenvalues -- 3.01223 3.01687 3.02038 3.02809 3.04514 Alpha virt. eigenvalues -- 3.05682 3.06794 3.07121 3.07863 3.09998 Alpha virt. eigenvalues -- 3.12764 3.15586 3.16754 3.17784 3.18424 Alpha virt. eigenvalues -- 3.19474 3.20547 3.24614 3.25085 3.26747 Alpha virt. eigenvalues -- 3.27819 3.30930 3.31564 3.32589 3.32912 Alpha virt. eigenvalues -- 3.33178 3.35252 3.36108 3.38749 3.39977 Alpha virt. eigenvalues -- 3.40198 3.41682 3.45003 3.45095 3.46215 Alpha virt. eigenvalues -- 3.47059 3.49614 3.50148 3.55104 3.55178 Alpha virt. eigenvalues -- 3.55596 3.55884 3.58154 3.58817 3.62417 Alpha virt. eigenvalues -- 3.62636 3.66598 3.67253 3.67481 3.69394 Alpha virt. eigenvalues -- 3.75083 3.75331 3.75949 3.76930 3.81362 Alpha virt. eigenvalues -- 3.81662 3.82165 3.90966 3.91291 3.91363 Alpha virt. eigenvalues -- 3.95352 3.96060 3.96586 3.97068 3.97829 Alpha virt. eigenvalues -- 4.00076 4.01638 4.03000 4.03762 4.07513 Alpha virt. eigenvalues -- 4.08998 4.09032 4.14065 4.14166 4.21049 Alpha virt. eigenvalues -- 4.21312 4.24727 4.25454 4.29373 4.37118 Alpha virt. eigenvalues -- 4.42473 4.44018 4.47897 4.48472 4.53544 Alpha virt. eigenvalues -- 4.60397 4.81589 4.83039 4.90570 5.11087 Alpha virt. eigenvalues -- 5.11473 5.15449 5.18668 5.28668 5.28877 Alpha virt. eigenvalues -- 5.46282 5.46544 5.52549 5.52634 5.57558 Alpha virt. eigenvalues -- 5.58699 5.69072 5.69250 5.72598 5.73091 Alpha virt. eigenvalues -- 5.76981 5.77418 5.77802 5.77881 5.79532 Alpha virt. eigenvalues -- 5.81847 5.82356 5.83541 5.83707 5.84066 Alpha virt. eigenvalues -- 5.85820 5.87492 5.90565 5.90801 5.90830 Alpha virt. eigenvalues -- 5.92802 5.92839 5.93247 5.94583 5.95107 Alpha virt. eigenvalues -- 5.99644 5.99744 6.05281 6.05768 6.06158 Alpha virt. eigenvalues -- 6.06646 6.06775 6.13674 6.14706 6.17353 Alpha virt. eigenvalues -- 6.21343 6.22909 6.23672 6.23708 6.26801 Alpha virt. eigenvalues -- 6.27055 6.28035 6.30240 6.30532 6.32575 Alpha virt. eigenvalues -- 6.33742 6.35451 6.35459 6.36879 6.38304 Alpha virt. eigenvalues -- 6.38566 6.39287 6.43312 6.46029 6.46717 Alpha virt. eigenvalues -- 6.47623 6.47927 6.50202 6.50986 6.52321 Alpha virt. eigenvalues -- 6.55155 6.55462 6.59727 6.64410 6.65130 Alpha virt. eigenvalues -- 6.68286 6.68435 6.69690 6.70484 6.75023 Alpha virt. eigenvalues -- 6.75477 6.76707 6.79745 6.80914 6.82577 Alpha virt. eigenvalues -- 6.82939 6.85110 6.87450 6.87852 6.94247 Alpha virt. eigenvalues -- 6.99999 7.01321 7.01901 7.05556 7.06348 Alpha virt. eigenvalues -- 7.08326 7.16105 7.17353 7.21972 7.24320 Alpha virt. eigenvalues -- 7.25645 7.36606 7.37290 7.37712 7.38334 Alpha virt. eigenvalues -- 7.40033 7.40280 7.40556 7.42850 7.44063 Alpha virt. eigenvalues -- 7.44391 7.48677 7.48959 7.48979 7.50082 Alpha virt. eigenvalues -- 7.50335 7.50573 7.50814 7.57733 7.57832 Alpha virt. eigenvalues -- 7.63515 7.66692 7.66918 7.68770 7.72873 Alpha virt. eigenvalues -- 7.73520 7.74073 7.75691 7.78691 7.80294 Alpha virt. eigenvalues -- 7.80610 7.81573 7.82392 7.85046 7.85980 Alpha virt. eigenvalues -- 7.86098 7.95352 7.96312 7.96998 7.98493 Alpha virt. eigenvalues -- 7.98750 7.99346 8.01873 8.03255 8.04269 Alpha virt. eigenvalues -- 8.05325 8.05504 8.07758 8.09337 8.13299 Alpha virt. eigenvalues -- 8.13498 8.14326 8.14414 8.17113 8.18632 Alpha virt. eigenvalues -- 8.19183 8.19546 8.22430 8.22652 8.23455 Alpha virt. eigenvalues -- 8.23780 8.26801 8.33653 8.36381 8.36568 Alpha virt. eigenvalues -- 8.38917 8.39557 8.40205 8.41457 8.41997 Alpha virt. eigenvalues -- 8.45124 8.45855 8.47907 8.48577 8.49661 Alpha virt. eigenvalues -- 8.49741 8.51632 8.51989 8.52166 8.52676 Alpha virt. eigenvalues -- 8.54252 8.58314 8.58848 8.58933 8.60230 Alpha virt. eigenvalues -- 8.60318 8.63747 8.66933 8.67625 8.71080 Alpha virt. eigenvalues -- 8.73269 8.79204 8.84979 8.85823 8.87764 Alpha virt. eigenvalues -- 8.89768 8.90035 8.90666 8.91267 8.91790 Alpha virt. eigenvalues -- 8.93659 8.96654 8.98330 8.98341 9.00574 Alpha virt. eigenvalues -- 9.01640 9.03446 9.05306 9.05793 9.07256 Alpha virt. eigenvalues -- 9.08712 9.13213 9.13494 9.13649 9.16417 Alpha virt. eigenvalues -- 9.16807 9.23276 9.31507 9.43033 9.43621 Alpha virt. eigenvalues -- 9.48839 9.67808 9.72702 9.73367 9.76772 Alpha virt. eigenvalues -- 9.78972 9.79116 9.80943 9.83941 9.84775 Alpha virt. eigenvalues -- 9.85597 9.88919 9.89041 9.89329 9.90466 Alpha virt. eigenvalues -- 9.91258 9.93917 9.95215 9.95615 10.12491 Alpha virt. eigenvalues -- 10.12726 10.13431 10.22454 10.22477 10.25638 Alpha virt. eigenvalues -- 10.28433 10.28442 10.32766 10.41080 10.43118 Alpha virt. eigenvalues -- 10.44880 10.46037 10.58658 10.59007 10.62169 Alpha virt. eigenvalues -- 10.62253 10.68468 10.71262 10.77720 11.01609 Alpha virt. eigenvalues -- 11.36112 11.36172 12.09021 12.29908 12.33391 Alpha virt. eigenvalues -- 12.34008 12.35228 12.35644 12.44427 13.28669 Alpha virt. eigenvalues -- 13.36256 13.36537 24.76606 28.76145 29.05596 Alpha virt. eigenvalues -- 29.09805 29.09983 29.14188 29.18898 38.10186 Alpha virt. eigenvalues -- 84.18555 148.15103 148.15304 148.15654 197.46243 Alpha virt. eigenvalues -- 451.22680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.924486 0.222715 -0.054140 -0.051792 -0.054140 0.237979 2 C 0.222715 4.662227 0.428148 0.434401 0.428148 -0.069696 3 H -0.054140 0.428148 0.637324 -0.021866 -0.012521 -0.003854 4 H -0.051792 0.434401 -0.021866 0.632942 -0.021866 0.002867 5 H -0.054140 0.428148 -0.012521 -0.021866 0.637324 -0.008645 6 C 0.237979 -0.069696 -0.003854 0.002867 -0.008645 4.635729 7 H -0.052868 0.003666 0.000979 0.006669 -0.000473 0.437294 8 H -0.051747 -0.005384 0.002703 0.001102 -0.000061 0.422472 9 H -0.055550 -0.010094 -0.000628 -0.000361 -0.000919 0.423317 10 C 0.237979 -0.069696 -0.008645 0.002867 -0.003854 -0.073265 11 H -0.051747 -0.005384 -0.000061 0.001102 0.002703 -0.008416 12 H -0.052868 0.003666 -0.000473 0.006669 0.000979 0.004030 13 H -0.055550 -0.010094 -0.000919 -0.000361 -0.000628 -0.004746 14 H 0.085667 -0.009749 0.003042 -0.002584 0.003042 -0.009101 15 S -0.050444 0.012180 0.001466 -0.000368 0.001466 0.003995 16 H 0.004384 -0.001069 0.000011 -0.000100 0.000011 0.000177 7 8 9 10 11 12 1 N -0.052868 -0.051747 -0.055550 0.237979 -0.051747 -0.052868 2 C 0.003666 -0.005384 -0.010094 -0.069696 -0.005384 0.003666 3 H 0.000979 0.002703 -0.000628 -0.008645 -0.000061 -0.000473 4 H 0.006669 0.001102 -0.000361 0.002867 0.001102 0.006669 5 H -0.000473 -0.000061 -0.000919 -0.003854 0.002703 0.000979 6 C 0.437294 0.422472 0.423317 -0.073265 -0.008416 0.004030 7 H 0.610095 -0.023943 -0.020818 0.004030 -0.000244 0.007842 8 H -0.023943 0.634039 -0.008033 -0.008416 -0.000916 -0.000244 9 H -0.020818 -0.008033 0.648952 -0.004746 -0.000038 0.001832 10 C 0.004030 -0.008416 -0.004746 4.635729 0.422472 0.437294 11 H -0.000244 -0.000916 -0.000038 0.422472 0.634039 -0.023943 12 H 0.007842 -0.000244 0.001832 0.437294 -0.023943 0.610095 13 H 0.001832 -0.000038 0.001267 0.423317 -0.008033 -0.020818 14 H -0.001615 0.002873 0.001224 -0.009101 0.002873 -0.001615 15 S -0.000133 0.001802 -0.000542 0.003995 0.001802 -0.000133 16 H 0.000069 0.000022 -0.000225 0.000177 0.000022 0.000069 13 14 15 16 1 N -0.055550 0.085667 -0.050444 0.004384 2 C -0.010094 -0.009749 0.012180 -0.001069 3 H -0.000919 0.003042 0.001466 0.000011 4 H -0.000361 -0.002584 -0.000368 -0.000100 5 H -0.000628 0.003042 0.001466 0.000011 6 C -0.004746 -0.009101 0.003995 0.000177 7 H 0.001832 -0.001615 -0.000133 0.000069 8 H -0.000038 0.002873 0.001802 0.000022 9 H 0.001267 0.001224 -0.000542 -0.000225 10 C 0.423317 -0.009101 0.003995 0.000177 11 H -0.008033 0.002873 0.001802 0.000022 12 H -0.020818 -0.001615 -0.000133 0.000069 13 H 0.648952 0.001224 -0.000542 -0.000225 14 H 0.001224 0.495857 0.294129 -0.003689 15 S -0.000542 0.294129 15.657862 0.343816 16 H -0.000225 -0.003689 0.343816 0.600141 Mulliken charges: 1 1 N -0.182364 2 C -0.013984 3 H 0.029433 4 H 0.010678 5 H 0.029433 6 C 0.009863 7 H 0.027618 8 H 0.033770 9 H 0.025361 10 C 0.009863 11 H 0.033770 12 H 0.027618 13 H 0.025361 14 H 0.147523 15 S -0.270353 16 H 0.056410 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.182364 2 C 0.055560 6 C 0.096612 10 C 0.096612 15 S -0.066420 APT charges: 1 1 N -0.730089 2 C 0.321123 3 H -0.009241 4 H -0.081189 5 H -0.009241 6 C 0.326458 7 H -0.084043 8 H -0.008227 9 H -0.013398 10 C 0.326458 11 H -0.008227 12 H -0.084043 13 H -0.013398 14 H 0.360882 15 S -0.326006 16 H 0.032182 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730089 2 C 0.221452 6 C 0.220790 10 C 0.220790 15 S 0.067058 Electronic spatial extent (au): = 929.5649 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6718 Y= -0.8311 Z= 0.0000 Tot= 2.7981 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8809 YY= -39.8625 ZZ= -42.9860 XY= -2.7119 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6378 YY= 3.3806 ZZ= 0.2571 XY= -2.7119 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.0915 YYY= -1.6856 ZZZ= 0.0000 XYY= 1.6397 XXY= -8.2619 XXZ= 0.0000 XZZ= -6.2022 YZZ= -0.0520 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8172 YYYY= -220.3133 ZZZZ= -219.8397 XXXY= -48.2733 XXXZ= 0.0000 YYYX= -27.0807 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.3599 XXZZ= -198.0790 YYZZ= -74.1077 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.5572 N-N= 2.356437793364D+02 E-N=-1.825773402079D+03 KE= 5.723949096849D+02 Exact polarizability: 90.620 0.785 74.244 0.000 0.000 75.406 Approx polarizability: 117.768 -0.316 106.401 0.000 0.000 103.028 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000226183 0.000021681 0.000000000 2 6 -0.000233723 0.001295241 -0.000000001 3 1 0.000179271 -0.000412026 0.000193772 4 1 -0.000067950 -0.000462898 0.000000001 5 1 0.000179272 -0.000412026 -0.000193772 6 6 -0.000271323 -0.000645304 0.001128703 7 1 -0.000071093 0.000234821 -0.000427887 8 1 0.000212424 0.000350576 -0.000262000 9 1 0.000194822 0.000044368 -0.000426204 10 6 -0.000271323 -0.000645305 -0.001128702 11 1 0.000212423 0.000350576 0.000261999 12 1 -0.000071093 0.000234823 0.000427887 13 1 0.000194823 0.000044368 0.000426204 14 1 -0.000046357 -0.000015753 0.000000000 15 16 0.000090522 0.000018299 0.000000000 16 1 -0.000004513 -0.000001441 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001295241 RMS 0.000393269 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 28 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6561699845 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6450747665 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.44D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.88D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000233 -0.000008 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016597498 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.67862833D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.00D+00 6.40D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.46D-04 4.59D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.49D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.67D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-12 3.41D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.95D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83019 -14.33148 -10.20059 -10.20059 -10.20058 Alpha occ. eigenvalues -- -7.91272 -5.87556 -5.87249 -5.86779 -0.93966 Alpha occ. eigenvalues -- -0.72144 -0.72135 -0.71538 -0.60708 -0.48976 Alpha occ. eigenvalues -- -0.48339 -0.48311 -0.41754 -0.41016 -0.40954 Alpha occ. eigenvalues -- -0.38428 -0.37935 -0.37922 -0.34595 -0.24275 Alpha occ. eigenvalues -- -0.23653 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01699 0.03135 Alpha virt. eigenvalues -- 0.04155 0.04406 0.04795 0.05429 0.05920 Alpha virt. eigenvalues -- 0.06220 0.08310 0.08839 0.08936 0.10095 Alpha virt. eigenvalues -- 0.10616 0.10817 0.11458 0.12240 0.12448 Alpha virt. eigenvalues -- 0.13883 0.14099 0.16274 0.16649 0.16952 Alpha virt. eigenvalues -- 0.17499 0.18311 0.19542 0.19630 0.19760 Alpha virt. eigenvalues -- 0.19827 0.20372 0.20962 0.21982 0.22758 Alpha virt. eigenvalues -- 0.23239 0.24268 0.24853 0.25266 0.25609 Alpha virt. eigenvalues -- 0.26213 0.26534 0.26623 0.26632 0.27260 Alpha virt. eigenvalues -- 0.28084 0.28649 0.28714 0.28753 0.29505 Alpha virt. eigenvalues -- 0.29690 0.30078 0.31213 0.32406 0.32920 Alpha virt. eigenvalues -- 0.33407 0.33621 0.34367 0.34402 0.35677 Alpha virt. eigenvalues -- 0.35798 0.36469 0.36867 0.37154 0.37334 Alpha virt. eigenvalues -- 0.38222 0.38866 0.38899 0.40207 0.41348 Alpha virt. eigenvalues -- 0.42180 0.43007 0.43075 0.44233 0.44671 Alpha virt. eigenvalues -- 0.44823 0.46097 0.46125 0.47134 0.47565 Alpha virt. eigenvalues -- 0.48001 0.48673 0.49198 0.49865 0.49879 Alpha virt. eigenvalues -- 0.50963 0.52646 0.53987 0.54698 0.55570 Alpha virt. eigenvalues -- 0.55803 0.56315 0.56878 0.57586 0.58221 Alpha virt. eigenvalues -- 0.59773 0.59871 0.60161 0.61179 0.63777 Alpha virt. eigenvalues -- 0.64390 0.64614 0.65136 0.67420 0.67609 Alpha virt. eigenvalues -- 0.67986 0.73409 0.73658 0.74522 0.75019 Alpha virt. eigenvalues -- 0.76827 0.78266 0.78676 0.79458 0.81258 Alpha virt. eigenvalues -- 0.81889 0.82944 0.83199 0.84268 0.87183 Alpha virt. eigenvalues -- 0.87728 0.88218 0.88341 0.88877 0.91469 Alpha virt. eigenvalues -- 0.92806 0.93392 0.93401 0.96496 0.97369 Alpha virt. eigenvalues -- 0.99204 0.99296 1.00780 1.01113 1.02733 Alpha virt. eigenvalues -- 1.03020 1.04038 1.04659 1.04814 1.05938 Alpha virt. eigenvalues -- 1.06626 1.08889 1.09454 1.09885 1.10585 Alpha virt. eigenvalues -- 1.11242 1.12302 1.12896 1.12975 1.14275 Alpha virt. eigenvalues -- 1.15983 1.16106 1.17750 1.18760 1.19119 Alpha virt. eigenvalues -- 1.21174 1.23640 1.23738 1.24788 1.24822 Alpha virt. eigenvalues -- 1.25507 1.25968 1.26650 1.30000 1.31661 Alpha virt. eigenvalues -- 1.32214 1.32270 1.32936 1.36146 1.37569 Alpha virt. eigenvalues -- 1.37883 1.38315 1.40546 1.42086 1.44104 Alpha virt. eigenvalues -- 1.44260 1.45742 1.45876 1.47187 1.48006 Alpha virt. eigenvalues -- 1.49508 1.49822 1.50244 1.56926 1.57544 Alpha virt. eigenvalues -- 1.58775 1.59976 1.60985 1.61322 1.65548 Alpha virt. eigenvalues -- 1.66246 1.67820 1.73390 1.75726 1.79951 Alpha virt. eigenvalues -- 1.80267 1.83769 1.84140 1.84469 1.88773 Alpha virt. eigenvalues -- 1.89350 1.89869 1.95054 1.98683 1.99080 Alpha virt. eigenvalues -- 2.00148 2.03430 2.04088 2.04181 2.05685 Alpha virt. eigenvalues -- 2.06734 2.07772 2.09419 2.09909 2.13847 Alpha virt. eigenvalues -- 2.14908 2.15031 2.16158 2.16495 2.16998 Alpha virt. eigenvalues -- 2.17886 2.20341 2.20940 2.22430 2.23559 Alpha virt. eigenvalues -- 2.24320 2.26036 2.26219 2.27523 2.29350 Alpha virt. eigenvalues -- 2.29968 2.31781 2.33537 2.34124 2.34537 Alpha virt. eigenvalues -- 2.37154 2.37892 2.38643 2.40501 2.42901 Alpha virt. eigenvalues -- 2.44045 2.47473 2.48452 2.51250 2.52800 Alpha virt. eigenvalues -- 2.52841 2.54456 2.54573 2.55088 2.56091 Alpha virt. eigenvalues -- 2.56802 2.57425 2.58564 2.61014 2.62276 Alpha virt. eigenvalues -- 2.66851 2.68390 2.68600 2.69375 2.70328 Alpha virt. eigenvalues -- 2.70578 2.71225 2.71276 2.73786 2.76886 Alpha virt. eigenvalues -- 2.77655 2.79526 2.81118 2.82344 2.83621 Alpha virt. eigenvalues -- 2.84465 2.87713 2.87761 2.87887 2.90107 Alpha virt. eigenvalues -- 2.90130 2.92007 2.92546 2.93018 2.94326 Alpha virt. eigenvalues -- 2.95675 2.96211 2.96499 2.98684 2.99460 Alpha virt. eigenvalues -- 3.01026 3.01505 3.02033 3.02803 3.04290 Alpha virt. eigenvalues -- 3.05669 3.06847 3.07100 3.07355 3.09870 Alpha virt. eigenvalues -- 3.12736 3.15430 3.16686 3.17830 3.18381 Alpha virt. eigenvalues -- 3.19450 3.20525 3.24648 3.25147 3.26787 Alpha virt. eigenvalues -- 3.27669 3.30945 3.31540 3.32702 3.33035 Alpha virt. eigenvalues -- 3.33321 3.35198 3.36301 3.38617 3.40165 Alpha virt. eigenvalues -- 3.40461 3.41856 3.44844 3.45059 3.46172 Alpha virt. eigenvalues -- 3.47158 3.49716 3.50269 3.55202 3.55223 Alpha virt. eigenvalues -- 3.55557 3.55679 3.58212 3.58917 3.62444 Alpha virt. eigenvalues -- 3.62669 3.66469 3.67331 3.67407 3.69587 Alpha virt. eigenvalues -- 3.75027 3.75275 3.76240 3.76854 3.81361 Alpha virt. eigenvalues -- 3.81793 3.82227 3.90799 3.90827 3.90840 Alpha virt. eigenvalues -- 3.95276 3.95711 3.96673 3.97167 3.98310 Alpha virt. eigenvalues -- 4.00061 4.01668 4.03209 4.03909 4.07619 Alpha virt. eigenvalues -- 4.09025 4.09043 4.13990 4.14091 4.21036 Alpha virt. eigenvalues -- 4.21336 4.25090 4.25779 4.29361 4.36954 Alpha virt. eigenvalues -- 4.42466 4.43979 4.48102 4.48691 4.53805 Alpha virt. eigenvalues -- 4.60394 4.81696 4.83141 4.90503 5.10908 Alpha virt. eigenvalues -- 5.11304 5.15731 5.18470 5.28497 5.28689 Alpha virt. eigenvalues -- 5.46570 5.46849 5.52557 5.52665 5.57325 Alpha virt. eigenvalues -- 5.58564 5.69094 5.69242 5.72713 5.72958 Alpha virt. eigenvalues -- 5.76903 5.77462 5.77738 5.77758 5.79651 Alpha virt. eigenvalues -- 5.81839 5.82297 5.83560 5.83720 5.84059 Alpha virt. eigenvalues -- 5.85742 5.87521 5.90437 5.90639 5.91028 Alpha virt. eigenvalues -- 5.92816 5.93106 5.93259 5.94469 5.95011 Alpha virt. eigenvalues -- 5.99712 5.99829 6.05325 6.05808 6.06166 Alpha virt. eigenvalues -- 6.06547 6.06691 6.13290 6.14297 6.17316 Alpha virt. eigenvalues -- 6.21363 6.23145 6.23876 6.23906 6.25935 Alpha virt. eigenvalues -- 6.26994 6.27931 6.30419 6.30694 6.32752 Alpha virt. eigenvalues -- 6.33434 6.35618 6.35763 6.36865 6.38014 Alpha virt. eigenvalues -- 6.38720 6.38945 6.43277 6.45965 6.46756 Alpha virt. eigenvalues -- 6.47609 6.48015 6.50159 6.50980 6.52276 Alpha virt. eigenvalues -- 6.55158 6.55986 6.59824 6.64667 6.65369 Alpha virt. eigenvalues -- 6.68428 6.68605 6.69507 6.70334 6.75002 Alpha virt. eigenvalues -- 6.75331 6.76506 6.80064 6.80813 6.82877 Alpha virt. eigenvalues -- 6.83246 6.85099 6.87501 6.88124 6.94197 Alpha virt. eigenvalues -- 6.99914 7.01096 7.01692 7.05803 7.06153 Alpha virt. eigenvalues -- 7.08718 7.16551 7.17453 7.22056 7.24576 Alpha virt. eigenvalues -- 7.25786 7.35709 7.37196 7.37734 7.38339 Alpha virt. eigenvalues -- 7.39643 7.40272 7.40334 7.42597 7.43418 Alpha virt. eigenvalues -- 7.43831 7.48396 7.48401 7.48609 7.49564 Alpha virt. eigenvalues -- 7.49953 7.50311 7.50746 7.57394 7.57469 Alpha virt. eigenvalues -- 7.63413 7.66369 7.66616 7.68564 7.72941 Alpha virt. eigenvalues -- 7.73410 7.73934 7.75650 7.78304 7.80070 Alpha virt. eigenvalues -- 7.80347 7.81431 7.82423 7.84776 7.85863 Alpha virt. eigenvalues -- 7.86255 7.95366 7.96396 7.97049 7.98764 Alpha virt. eigenvalues -- 7.98860 7.99346 8.02061 8.03319 8.04152 Alpha virt. eigenvalues -- 8.05430 8.05742 8.07991 8.09571 8.13546 Alpha virt. eigenvalues -- 8.13571 8.14281 8.14321 8.17102 8.18976 Alpha virt. eigenvalues -- 8.19444 8.19574 8.22142 8.22497 8.23695 Alpha virt. eigenvalues -- 8.23801 8.26972 8.33636 8.36308 8.36498 Alpha virt. eigenvalues -- 8.38838 8.39645 8.40320 8.41413 8.41899 Alpha virt. eigenvalues -- 8.44939 8.45730 8.48148 8.48430 8.49444 Alpha virt. eigenvalues -- 8.49527 8.51591 8.51958 8.52161 8.52910 Alpha virt. eigenvalues -- 8.54759 8.57937 8.59046 8.59118 8.60273 Alpha virt. eigenvalues -- 8.60356 8.63749 8.67026 8.67684 8.70901 Alpha virt. eigenvalues -- 8.73506 8.79373 8.85553 8.85834 8.87741 Alpha virt. eigenvalues -- 8.89593 8.89792 8.90664 8.91296 8.92297 Alpha virt. eigenvalues -- 8.93599 8.96532 8.98180 8.98341 9.00483 Alpha virt. eigenvalues -- 9.01305 9.03379 9.05552 9.05860 9.07680 Alpha virt. eigenvalues -- 9.08779 9.13503 9.13678 9.13914 9.17277 Alpha virt. eigenvalues -- 9.17598 9.23154 9.32410 9.42751 9.43320 Alpha virt. eigenvalues -- 9.48586 9.67788 9.72757 9.73356 9.76879 Alpha virt. eigenvalues -- 9.79515 9.79591 9.81412 9.83657 9.84757 Alpha virt. eigenvalues -- 9.85488 9.87852 9.88259 9.88428 9.90040 Alpha virt. eigenvalues -- 9.90729 9.94226 9.95461 9.95794 10.12103 Alpha virt. eigenvalues -- 10.12532 10.13060 10.22507 10.22552 10.26198 Alpha virt. eigenvalues -- 10.28085 10.28162 10.32627 10.40792 10.43060 Alpha virt. eigenvalues -- 10.45037 10.46138 10.58350 10.58732 10.62379 Alpha virt. eigenvalues -- 10.62532 10.68670 10.71162 10.77665 11.01394 Alpha virt. eigenvalues -- 11.35873 11.35920 12.08965 12.29455 12.32920 Alpha virt. eigenvalues -- 12.34017 12.35222 12.35683 12.44338 13.29103 Alpha virt. eigenvalues -- 13.36607 13.36884 24.76569 28.76139 29.05374 Alpha virt. eigenvalues -- 29.09763 29.09941 29.14184 29.18850 38.10195 Alpha virt. eigenvalues -- 84.18520 148.14829 148.15274 148.15607 197.46238 Alpha virt. eigenvalues -- 451.22620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.933022 0.221233 -0.054080 -0.052550 -0.054080 0.236701 2 C 0.221233 4.662745 0.427475 0.435082 0.427475 -0.068529 3 H -0.054080 0.427475 0.636075 -0.022029 -0.012875 -0.003668 4 H -0.052550 0.435082 -0.022029 0.632344 -0.022029 0.002966 5 H -0.054080 0.427475 -0.012875 -0.022029 0.636075 -0.008358 6 C 0.236701 -0.068529 -0.003668 0.002966 -0.008358 4.636784 7 H -0.053612 0.003709 0.001007 0.006697 -0.000474 0.437934 8 H -0.051669 -0.005167 0.002839 0.001133 -0.000019 0.421908 9 H -0.055479 -0.009774 -0.000591 -0.000356 -0.000909 0.422780 10 C 0.236701 -0.068529 -0.008358 0.002966 -0.003668 -0.072226 11 H -0.051669 -0.005167 -0.000019 0.001133 0.002839 -0.008199 12 H -0.053612 0.003709 -0.000474 0.006697 0.001007 0.004083 13 H -0.055479 -0.009774 -0.000909 -0.000356 -0.000591 -0.004552 14 H 0.086832 -0.009919 0.003028 -0.002611 0.003028 -0.009236 15 S -0.050751 0.012162 0.001503 -0.000358 0.001503 0.004097 16 H 0.004424 -0.001072 0.000014 -0.000101 0.000014 0.000177 7 8 9 10 11 12 1 N -0.053612 -0.051669 -0.055479 0.236701 -0.051669 -0.053612 2 C 0.003709 -0.005167 -0.009774 -0.068529 -0.005167 0.003709 3 H 0.001007 0.002839 -0.000591 -0.008358 -0.000019 -0.000474 4 H 0.006697 0.001133 -0.000356 0.002966 0.001133 0.006697 5 H -0.000474 -0.000019 -0.000909 -0.003668 0.002839 0.001007 6 C 0.437934 0.421908 0.422780 -0.072226 -0.008199 0.004083 7 H 0.609497 -0.023995 -0.020939 0.004083 -0.000244 0.007891 8 H -0.023995 0.632665 -0.008350 -0.008199 -0.000914 -0.000244 9 H -0.020939 -0.008350 0.647633 -0.004552 -0.000010 0.001864 10 C 0.004083 -0.008199 -0.004552 4.636784 0.421908 0.437934 11 H -0.000244 -0.000914 -0.000010 0.421908 0.632665 -0.023995 12 H 0.007891 -0.000244 0.001864 0.437934 -0.023995 0.609497 13 H 0.001864 -0.000010 0.001361 0.422780 -0.008350 -0.020939 14 H -0.001637 0.002854 0.001219 -0.009236 0.002854 -0.001637 15 S -0.000135 0.001788 -0.000571 0.004097 0.001788 -0.000135 16 H 0.000068 0.000017 -0.000229 0.000177 0.000017 0.000068 13 14 15 16 1 N -0.055479 0.086832 -0.050751 0.004424 2 C -0.009774 -0.009919 0.012162 -0.001072 3 H -0.000909 0.003028 0.001503 0.000014 4 H -0.000356 -0.002611 -0.000358 -0.000101 5 H -0.000591 0.003028 0.001503 0.000014 6 C -0.004552 -0.009236 0.004097 0.000177 7 H 0.001864 -0.001637 -0.000135 0.000068 8 H -0.000010 0.002854 0.001788 0.000017 9 H 0.001361 0.001219 -0.000571 -0.000229 10 C 0.422780 -0.009236 0.004097 0.000177 11 H -0.008350 0.002854 0.001788 0.000017 12 H -0.020939 -0.001637 -0.000135 0.000068 13 H 0.647633 0.001219 -0.000571 -0.000229 14 H 0.001219 0.496246 0.294177 -0.003653 15 S -0.000571 0.294177 15.658107 0.343768 16 H -0.000229 -0.003653 0.343768 0.600228 Mulliken charges: 1 1 N -0.185931 2 C -0.015658 3 H 0.031063 4 H 0.011372 5 H 0.031063 6 C 0.007338 7 H 0.028287 8 H 0.035361 9 H 0.026905 10 C 0.007338 11 H 0.035361 12 H 0.028287 13 H 0.026905 14 H 0.146474 15 S -0.270472 16 H 0.056310 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.185931 2 C 0.057839 6 C 0.097891 10 C 0.097891 15 S -0.067688 APT charges: 1 1 N -0.730375 2 C 0.320080 3 H -0.009056 4 H -0.080401 5 H -0.009056 6 C 0.325332 7 H -0.083222 8 H -0.007990 9 H -0.013232 10 C 0.325332 11 H -0.007990 12 H -0.083222 13 H -0.013232 14 H 0.361817 15 S -0.326950 16 H 0.032166 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730375 2 C 0.221566 6 C 0.220888 10 C 0.220888 15 S 0.067033 Electronic spatial extent (au): = 929.4201 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6662 Y= -0.8317 Z= 0.0000 Tot= 2.7929 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8845 YY= -39.8823 ZZ= -43.0073 XY= -2.7111 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6265 YY= 3.3757 ZZ= 0.2508 XY= -2.7111 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.2156 YYY= -1.6821 ZZZ= 0.0000 XYY= 1.7239 XXY= -8.2655 XXZ= 0.0000 XZZ= -6.1117 YZZ= -0.0514 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.6250 YYYY= -220.3664 ZZZZ= -219.8968 XXXY= -48.2588 XXXZ= 0.0000 YYYX= -27.0580 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.5263 XXZZ= -198.2586 YYZZ= -74.1225 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6047 N-N= 2.356450747665D+02 E-N=-1.825778485422D+03 KE= 5.723939749662D+02 Exact polarizability: 90.711 0.790 74.230 0.000 0.000 75.391 Approx polarizability: 117.906 -0.307 106.392 0.000 0.000 103.014 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000696975 -0.000033523 0.000000000 2 6 0.000503772 0.000125886 0.000000000 3 1 -0.000398298 -0.000286108 0.000354180 4 1 0.000059606 0.000410353 0.000000000 5 1 -0.000398298 -0.000286108 -0.000354180 6 6 0.000483469 -0.000078498 0.000081239 7 1 0.000057933 -0.000170820 0.000356756 8 1 -0.000399950 0.000432698 -0.000058004 9 1 -0.000362027 -0.000147427 -0.000415991 10 6 0.000483469 -0.000078498 -0.000081239 11 1 -0.000399950 0.000432698 0.000058004 12 1 0.000057933 -0.000170820 -0.000356756 13 1 -0.000362027 -0.000147427 0.000415991 14 1 0.000018687 0.000005247 0.000000000 15 16 -0.000042039 -0.000007770 0.000000000 16 1 0.000000745 0.000000118 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696975 RMS 0.000282400 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 29 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6491075629 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6380262904 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.39D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.93D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= -0.000233 0.000008 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016597520 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.69325749D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.98D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.37D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.55D-04 4.57D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.53D-06 2.38D-04. 33 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.60D-09 9.82D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.63D-12 3.44D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.80D-15 9.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 282 with 51 vectors. Isotropic polarizability for W= 0.000000 80.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83011 -14.33170 -10.20066 -10.20066 -10.20065 Alpha occ. eigenvalues -- -7.91264 -5.87549 -5.87241 -5.86771 -0.93969 Alpha occ. eigenvalues -- -0.72147 -0.72139 -0.71534 -0.60723 -0.48864 Alpha occ. eigenvalues -- -0.48408 -0.48384 -0.41736 -0.40967 -0.40902 Alpha occ. eigenvalues -- -0.38554 -0.37926 -0.37918 -0.34586 -0.24268 Alpha occ. eigenvalues -- -0.23662 Alpha virt. eigenvalues -- -0.01288 0.01026 0.01501 0.01696 0.03139 Alpha virt. eigenvalues -- 0.04158 0.04408 0.04806 0.05436 0.05913 Alpha virt. eigenvalues -- 0.06214 0.08293 0.08854 0.08925 0.10097 Alpha virt. eigenvalues -- 0.10613 0.10805 0.11465 0.12246 0.12479 Alpha virt. eigenvalues -- 0.13923 0.14118 0.16259 0.16629 0.16916 Alpha virt. eigenvalues -- 0.17493 0.18316 0.19542 0.19601 0.19746 Alpha virt. eigenvalues -- 0.19827 0.20404 0.20980 0.21998 0.22773 Alpha virt. eigenvalues -- 0.23222 0.24279 0.24867 0.25249 0.25611 Alpha virt. eigenvalues -- 0.26174 0.26514 0.26600 0.26630 0.27254 Alpha virt. eigenvalues -- 0.28087 0.28638 0.28741 0.28763 0.29525 Alpha virt. eigenvalues -- 0.29686 0.30081 0.31211 0.32460 0.32917 Alpha virt. eigenvalues -- 0.33393 0.33630 0.34350 0.34390 0.35683 Alpha virt. eigenvalues -- 0.35799 0.36514 0.36866 0.37194 0.37347 Alpha virt. eigenvalues -- 0.38218 0.38889 0.38912 0.40260 0.41341 Alpha virt. eigenvalues -- 0.42187 0.42970 0.42993 0.44173 0.44635 Alpha virt. eigenvalues -- 0.44778 0.46053 0.46080 0.47057 0.47665 Alpha virt. eigenvalues -- 0.48097 0.48714 0.49196 0.49897 0.49910 Alpha virt. eigenvalues -- 0.50964 0.52639 0.53877 0.54578 0.55563 Alpha virt. eigenvalues -- 0.55758 0.56270 0.56863 0.57616 0.58162 Alpha virt. eigenvalues -- 0.59762 0.59851 0.60244 0.61222 0.63752 Alpha virt. eigenvalues -- 0.64444 0.64664 0.65105 0.67476 0.67541 Alpha virt. eigenvalues -- 0.67924 0.73412 0.73669 0.74580 0.75053 Alpha virt. eigenvalues -- 0.76839 0.78270 0.78694 0.79437 0.81207 Alpha virt. eigenvalues -- 0.81909 0.82896 0.83226 0.84267 0.87200 Alpha virt. eigenvalues -- 0.87695 0.88217 0.88336 0.88928 0.91503 Alpha virt. eigenvalues -- 0.92749 0.93277 0.93349 0.96478 0.97399 Alpha virt. eigenvalues -- 0.99250 0.99317 1.00710 1.01073 1.02728 Alpha virt. eigenvalues -- 1.03033 1.03929 1.04654 1.04839 1.05935 Alpha virt. eigenvalues -- 1.06609 1.08891 1.09461 1.09809 1.10419 Alpha virt. eigenvalues -- 1.11182 1.12301 1.12942 1.13013 1.14180 Alpha virt. eigenvalues -- 1.15944 1.16143 1.17664 1.18728 1.19123 Alpha virt. eigenvalues -- 1.21209 1.23594 1.23759 1.24654 1.24785 Alpha virt. eigenvalues -- 1.25404 1.26125 1.26617 1.29882 1.31686 Alpha virt. eigenvalues -- 1.32275 1.32318 1.32896 1.36166 1.37598 Alpha virt. eigenvalues -- 1.37940 1.38355 1.40583 1.42161 1.44250 Alpha virt. eigenvalues -- 1.44341 1.45648 1.45804 1.47330 1.47883 Alpha virt. eigenvalues -- 1.49301 1.49867 1.50248 1.56882 1.57519 Alpha virt. eigenvalues -- 1.58777 1.59955 1.60979 1.61409 1.65498 Alpha virt. eigenvalues -- 1.66220 1.67784 1.73406 1.75840 1.80167 Alpha virt. eigenvalues -- 1.80516 1.83569 1.84230 1.84503 1.88731 Alpha virt. eigenvalues -- 1.89345 1.89790 1.94930 1.98629 1.99019 Alpha virt. eigenvalues -- 2.00207 2.03425 2.04033 2.04379 2.05720 Alpha virt. eigenvalues -- 2.06778 2.07800 2.09534 2.09945 2.13895 Alpha virt. eigenvalues -- 2.14636 2.14894 2.16282 2.16656 2.17041 Alpha virt. eigenvalues -- 2.17811 2.20469 2.20686 2.22304 2.23604 Alpha virt. eigenvalues -- 2.24091 2.25881 2.26202 2.27427 2.29478 Alpha virt. eigenvalues -- 2.30089 2.31671 2.33453 2.34022 2.34361 Alpha virt. eigenvalues -- 2.37166 2.37930 2.38500 2.40613 2.42917 Alpha virt. eigenvalues -- 2.44012 2.47473 2.48425 2.51381 2.52815 Alpha virt. eigenvalues -- 2.52835 2.54384 2.54629 2.55352 2.56170 Alpha virt. eigenvalues -- 2.56695 2.57479 2.58808 2.60953 2.62211 Alpha virt. eigenvalues -- 2.66600 2.68095 2.68411 2.69304 2.70128 Alpha virt. eigenvalues -- 2.70544 2.71102 2.71270 2.73769 2.76941 Alpha virt. eigenvalues -- 2.77806 2.79574 2.81064 2.82233 2.83564 Alpha virt. eigenvalues -- 2.84487 2.87765 2.87793 2.88048 2.90027 Alpha virt. eigenvalues -- 2.90096 2.91872 2.92667 2.93122 2.94287 Alpha virt. eigenvalues -- 2.95779 2.96186 2.96630 2.99415 2.99431 Alpha virt. eigenvalues -- 3.01160 3.01613 3.02073 3.02820 3.04398 Alpha virt. eigenvalues -- 3.05214 3.06521 3.06840 3.07671 3.09790 Alpha virt. eigenvalues -- 3.12664 3.15758 3.16820 3.17836 3.18482 Alpha virt. eigenvalues -- 3.19546 3.20551 3.24744 3.25108 3.26685 Alpha virt. eigenvalues -- 3.27883 3.30984 3.31612 3.32570 3.32914 Alpha virt. eigenvalues -- 3.33180 3.35291 3.36171 3.38800 3.40037 Alpha virt. eigenvalues -- 3.40361 3.41748 3.44997 3.45245 3.46335 Alpha virt. eigenvalues -- 3.47125 3.49731 3.50159 3.55078 3.55083 Alpha virt. eigenvalues -- 3.55365 3.55715 3.58347 3.59045 3.62457 Alpha virt. eigenvalues -- 3.62759 3.66719 3.67312 3.67556 3.69664 Alpha virt. eigenvalues -- 3.74925 3.75035 3.76624 3.76676 3.81275 Alpha virt. eigenvalues -- 3.81687 3.82169 3.90574 3.91157 3.91257 Alpha virt. eigenvalues -- 3.95213 3.95966 3.96460 3.96904 3.97719 Alpha virt. eigenvalues -- 3.99831 4.01556 4.02876 4.03697 4.07589 Alpha virt. eigenvalues -- 4.09030 4.09076 4.14102 4.14244 4.21085 Alpha virt. eigenvalues -- 4.21436 4.24762 4.25798 4.29555 4.37369 Alpha virt. eigenvalues -- 4.42528 4.44276 4.47983 4.48553 4.53406 Alpha virt. eigenvalues -- 4.60542 4.81684 4.83053 4.90639 5.10898 Alpha virt. eigenvalues -- 5.11289 5.15536 5.18509 5.28595 5.28819 Alpha virt. eigenvalues -- 5.45963 5.46220 5.52436 5.52519 5.57642 Alpha virt. eigenvalues -- 5.58959 5.69163 5.69339 5.72358 5.73271 Alpha virt. eigenvalues -- 5.76956 5.77389 5.77991 5.78049 5.79509 Alpha virt. eigenvalues -- 5.81841 5.82393 5.83303 5.83470 5.84078 Alpha virt. eigenvalues -- 5.85837 5.87554 5.90394 5.90757 5.90879 Alpha virt. eigenvalues -- 5.92902 5.92918 5.93379 5.94264 5.95138 Alpha virt. eigenvalues -- 5.99786 5.99898 6.05214 6.05658 6.05963 Alpha virt. eigenvalues -- 6.06586 6.06680 6.13420 6.14394 6.17131 Alpha virt. eigenvalues -- 6.21211 6.23070 6.23676 6.23718 6.26883 Alpha virt. eigenvalues -- 6.27003 6.28092 6.30174 6.30536 6.31859 Alpha virt. eigenvalues -- 6.33736 6.35329 6.35434 6.36621 6.38371 Alpha virt. eigenvalues -- 6.38690 6.39462 6.43348 6.45997 6.46590 Alpha virt. eigenvalues -- 6.47622 6.47917 6.50253 6.51183 6.52387 Alpha virt. eigenvalues -- 6.55662 6.55732 6.59813 6.64520 6.65242 Alpha virt. eigenvalues -- 6.68764 6.68930 6.69708 6.70419 6.75051 Alpha virt. eigenvalues -- 6.75549 6.76784 6.79965 6.80176 6.82586 Alpha virt. eigenvalues -- 6.82935 6.85152 6.87561 6.88086 6.94254 Alpha virt. eigenvalues -- 6.99974 7.01348 7.01909 7.05698 7.06073 Alpha virt. eigenvalues -- 7.08531 7.16548 7.17545 7.22144 7.24436 Alpha virt. eigenvalues -- 7.25678 7.36929 7.36987 7.37437 7.37782 Alpha virt. eigenvalues -- 7.39831 7.40116 7.40298 7.42175 7.43701 Alpha virt. eigenvalues -- 7.44073 7.48230 7.48756 7.48793 7.50169 Alpha virt. eigenvalues -- 7.50302 7.50317 7.50688 7.57137 7.57232 Alpha virt. eigenvalues -- 7.63409 7.66462 7.66673 7.68926 7.72303 Alpha virt. eigenvalues -- 7.73450 7.73971 7.75556 7.78215 7.80065 Alpha virt. eigenvalues -- 7.80336 7.81723 7.82480 7.85241 7.86123 Alpha virt. eigenvalues -- 7.86234 7.95367 7.96316 7.97044 7.98680 Alpha virt. eigenvalues -- 7.98781 7.99534 8.02040 8.03494 8.04221 Alpha virt. eigenvalues -- 8.05411 8.05801 8.07656 8.09206 8.13393 Alpha virt. eigenvalues -- 8.13529 8.14175 8.15005 8.16994 8.18385 Alpha virt. eigenvalues -- 8.19092 8.19159 8.22338 8.22377 8.23624 Alpha virt. eigenvalues -- 8.23771 8.26876 8.33952 8.36525 8.36695 Alpha virt. eigenvalues -- 8.39035 8.39622 8.40287 8.41263 8.41759 Alpha virt. eigenvalues -- 8.44990 8.45765 8.47900 8.48387 8.49434 Alpha virt. eigenvalues -- 8.49762 8.51299 8.51667 8.52178 8.52674 Alpha virt. eigenvalues -- 8.53894 8.58019 8.58740 8.58771 8.60829 Alpha virt. eigenvalues -- 8.60859 8.63844 8.66926 8.67631 8.71183 Alpha virt. eigenvalues -- 8.73418 8.79550 8.85599 8.85847 8.88000 Alpha virt. eigenvalues -- 8.89556 8.89809 8.90622 8.91434 8.91801 Alpha virt. eigenvalues -- 8.93784 8.96935 8.98150 8.98440 9.00812 Alpha virt. eigenvalues -- 9.02539 9.03839 9.05426 9.06502 9.07193 Alpha virt. eigenvalues -- 9.09210 9.13201 9.13374 9.13528 9.16128 Alpha virt. eigenvalues -- 9.16559 9.23457 9.30769 9.43151 9.43780 Alpha virt. eigenvalues -- 9.49120 9.67613 9.73050 9.73606 9.77084 Alpha virt. eigenvalues -- 9.79223 9.79378 9.81110 9.84024 9.84499 Alpha virt. eigenvalues -- 9.85138 9.88869 9.88933 9.89069 9.90828 Alpha virt. eigenvalues -- 9.91538 9.92811 9.94267 9.94775 10.12179 Alpha virt. eigenvalues -- 10.12682 10.13162 10.22574 10.22611 10.25776 Alpha virt. eigenvalues -- 10.27705 10.27719 10.32879 10.40898 10.42896 Alpha virt. eigenvalues -- 10.44747 10.45875 10.58278 10.58639 10.62251 Alpha virt. eigenvalues -- 10.62304 10.68468 10.71234 10.78323 11.01309 Alpha virt. eigenvalues -- 11.35718 11.35791 12.09085 12.29845 12.33319 Alpha virt. eigenvalues -- 12.33669 12.34996 12.35423 12.44221 13.29078 Alpha virt. eigenvalues -- 13.36589 13.36859 24.76597 28.76153 29.05453 Alpha virt. eigenvalues -- 29.09839 29.10025 29.14190 29.18898 38.10101 Alpha virt. eigenvalues -- 84.18548 148.14937 148.15365 148.15715 197.46154 Alpha virt. eigenvalues -- 451.22663 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.925504 0.222605 -0.054476 -0.051577 -0.054476 0.237775 2 C 0.222605 4.665276 0.428311 0.433008 0.428311 -0.069627 3 H -0.054476 0.428311 0.636566 -0.022141 -0.012568 -0.003790 4 H -0.051577 0.433008 -0.022141 0.633407 -0.022141 0.003093 5 H -0.054476 0.428311 -0.012568 -0.022141 0.636566 -0.008675 6 C 0.237775 -0.069627 -0.003790 0.003093 -0.008675 4.638663 7 H -0.052793 0.003897 0.001075 0.006746 -0.000472 0.436066 8 H -0.052067 -0.005401 0.002808 0.001185 -0.000057 0.422617 9 H -0.055836 -0.010144 -0.000631 -0.000360 -0.000946 0.423583 10 C 0.237775 -0.069627 -0.008675 0.003093 -0.003790 -0.073092 11 H -0.052067 -0.005401 -0.000057 0.001185 0.002808 -0.008422 12 H -0.052793 0.003897 -0.000472 0.006746 0.001075 0.004249 13 H -0.055836 -0.010144 -0.000946 -0.000360 -0.000631 -0.004688 14 H 0.085610 -0.009695 0.003106 -0.002612 0.003106 -0.009067 15 S -0.050893 0.012166 0.001485 -0.000364 0.001485 0.003982 16 H 0.004341 -0.001068 0.000010 -0.000100 0.000010 0.000183 7 8 9 10 11 12 1 N -0.052793 -0.052067 -0.055836 0.237775 -0.052067 -0.052793 2 C 0.003897 -0.005401 -0.010144 -0.069627 -0.005401 0.003897 3 H 0.001075 0.002808 -0.000631 -0.008675 -0.000057 -0.000472 4 H 0.006746 0.001185 -0.000360 0.003093 0.001185 0.006746 5 H -0.000472 -0.000057 -0.000946 -0.003790 0.002808 0.001075 6 C 0.436066 0.422617 0.423583 -0.073092 -0.008422 0.004249 7 H 0.610513 -0.024217 -0.021067 0.004249 -0.000242 0.007912 8 H -0.024217 0.633468 -0.008127 -0.008422 -0.000942 -0.000242 9 H -0.021067 -0.008127 0.648230 -0.004688 -0.000038 0.001929 10 C 0.004249 -0.008422 -0.004688 4.638663 0.422617 0.436066 11 H -0.000242 -0.000942 -0.000038 0.422617 0.633468 -0.024217 12 H 0.007912 -0.000242 0.001929 0.436066 -0.024217 0.610513 13 H 0.001929 -0.000038 0.001344 0.423583 -0.008127 -0.021067 14 H -0.001645 0.002934 0.001255 -0.009067 0.002934 -0.001645 15 S -0.000133 0.001804 -0.000525 0.003982 0.001804 -0.000133 16 H 0.000069 0.000027 -0.000222 0.000183 0.000027 0.000069 13 14 15 16 1 N -0.055836 0.085610 -0.050893 0.004341 2 C -0.010144 -0.009695 0.012166 -0.001068 3 H -0.000946 0.003106 0.001485 0.000010 4 H -0.000360 -0.002612 -0.000364 -0.000100 5 H -0.000631 0.003106 0.001485 0.000010 6 C -0.004688 -0.009067 0.003982 0.000183 7 H 0.001929 -0.001645 -0.000133 0.000069 8 H -0.000038 0.002934 0.001804 0.000027 9 H 0.001344 0.001255 -0.000525 -0.000222 10 C 0.423583 -0.009067 0.003982 0.000183 11 H -0.008127 0.002934 0.001804 0.000027 12 H -0.021067 -0.001645 -0.000133 0.000069 13 H 0.648230 0.001255 -0.000525 -0.000222 14 H 0.001255 0.496115 0.293913 -0.003664 15 S -0.000525 0.293913 15.658707 0.343905 16 H -0.000222 -0.003664 0.343905 0.600133 Mulliken charges: 1 1 N -0.180795 2 C -0.016363 3 H 0.030394 4 H 0.011192 5 H 0.030394 6 C 0.007151 7 H 0.028112 8 H 0.034670 9 H 0.026241 10 C 0.007151 11 H 0.034670 12 H 0.028112 13 H 0.026241 14 H 0.147168 15 S -0.270657 16 H 0.056319 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.180795 2 C 0.055617 6 C 0.096174 10 C 0.096174 15 S -0.067170 APT charges: 1 1 N -0.730062 2 C 0.320472 3 H -0.008795 4 H -0.081468 5 H -0.008795 6 C 0.325775 7 H -0.084245 8 H -0.007815 9 H -0.012961 10 C 0.325775 11 H -0.007815 12 H -0.084245 13 H -0.012961 14 H 0.361576 15 S -0.326577 16 H 0.032144 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730062 2 C 0.221413 6 C 0.220753 10 C 0.220753 15 S 0.067142 Electronic spatial extent (au): = 929.4997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6809 Y= -0.8313 Z= 0.0000 Tot= 2.8068 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8852 YY= -39.8733 ZZ= -42.9948 XY= -2.7128 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6341 YY= 3.3778 ZZ= 0.2563 XY= -2.7128 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.0975 YYY= -1.7945 ZZZ= 0.0000 XYY= 1.6295 XXY= -8.2602 XXZ= 0.0000 XZZ= -6.2144 YZZ= 0.0590 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -883.0393 YYYY= -220.3632 ZZZZ= -219.9208 XXXY= -48.2743 XXXZ= 0.0000 YYYX= -26.9803 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.3490 XXZZ= -198.0663 YYZZ= -74.1492 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6598 N-N= 2.356380262904D+02 E-N=-1.825763384846D+03 KE= 5.723938488370D+02 Exact polarizability: 90.672 0.784 74.238 0.000 0.000 75.404 Approx polarizability: 117.827 -0.318 106.420 0.000 0.000 103.053 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000697959 0.000033202 0.000000000 2 6 -0.000500466 -0.000121896 0.000000000 3 1 0.000396395 0.000283999 -0.000355872 4 1 -0.000059133 -0.000409450 0.000000000 5 1 0.000396395 0.000283999 0.000355872 6 6 -0.000480123 0.000077006 -0.000077809 7 1 -0.000057274 0.000170234 -0.000356129 8 1 0.000398185 -0.000433192 0.000055339 9 1 0.000360244 0.000149756 0.000415128 10 6 -0.000480123 0.000077006 0.000077809 11 1 0.000398185 -0.000433192 -0.000055339 12 1 -0.000057274 0.000170234 0.000356129 13 1 0.000360244 0.000149756 -0.000415128 14 1 -0.000018385 -0.000005078 0.000000000 15 16 0.000041579 0.000007932 0.000000000 16 1 -0.000000492 -0.000000320 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697959 RMS 0.000281607 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 29 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6524482370 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6413597320 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.37D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000011 0.000189 0.000000 Rot= 1.000000 0.000000 0.000000 0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016597423 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.69114405D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.38D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.52D-04 4.60D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.53D-06 2.36D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.58D-09 9.81D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.67D-12 3.41D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.92D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33158 -10.20063 -10.20062 -10.20062 Alpha occ. eigenvalues -- -7.91268 -5.87552 -5.87245 -5.86775 -0.93967 Alpha occ. eigenvalues -- -0.72142 -0.72140 -0.71536 -0.60714 -0.48920 Alpha occ. eigenvalues -- -0.48387 -0.48334 -0.41738 -0.41028 -0.40899 Alpha occ. eigenvalues -- -0.38489 -0.37931 -0.37922 -0.34591 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01024 0.01505 0.01696 0.03136 Alpha virt. eigenvalues -- 0.04155 0.04409 0.04801 0.05433 0.05911 Alpha virt. eigenvalues -- 0.06219 0.08303 0.08844 0.08929 0.10100 Alpha virt. eigenvalues -- 0.10614 0.10809 0.11465 0.12242 0.12463 Alpha virt. eigenvalues -- 0.13910 0.14106 0.16260 0.16640 0.16939 Alpha virt. eigenvalues -- 0.17489 0.18311 0.19542 0.19620 0.19742 Alpha virt. eigenvalues -- 0.19827 0.20405 0.20964 0.21990 0.22764 Alpha virt. eigenvalues -- 0.23236 0.24264 0.24868 0.25258 0.25614 Alpha virt. eigenvalues -- 0.26193 0.26519 0.26609 0.26640 0.27257 Alpha virt. eigenvalues -- 0.28091 0.28651 0.28731 0.28741 0.29513 Alpha virt. eigenvalues -- 0.29689 0.30074 0.31210 0.32431 0.32925 Alpha virt. eigenvalues -- 0.33396 0.33633 0.34341 0.34401 0.35675 Alpha virt. eigenvalues -- 0.35817 0.36483 0.36886 0.37170 0.37329 Alpha virt. eigenvalues -- 0.38212 0.38894 0.38902 0.40242 0.41338 Alpha virt. eigenvalues -- 0.42184 0.42999 0.43039 0.44175 0.44674 Alpha virt. eigenvalues -- 0.44791 0.46065 0.46129 0.47090 0.47625 Alpha virt. eigenvalues -- 0.48035 0.48681 0.49169 0.49900 0.49913 Alpha virt. eigenvalues -- 0.50954 0.52651 0.53894 0.54658 0.55578 Alpha virt. eigenvalues -- 0.55769 0.56275 0.56894 0.57610 0.58202 Alpha virt. eigenvalues -- 0.59788 0.59845 0.60199 0.61199 0.63742 Alpha virt. eigenvalues -- 0.64411 0.64645 0.65136 0.67448 0.67593 Alpha virt. eigenvalues -- 0.67951 0.73413 0.73654 0.74583 0.74998 Alpha virt. eigenvalues -- 0.76836 0.78271 0.78686 0.79439 0.81210 Alpha virt. eigenvalues -- 0.81897 0.82933 0.83209 0.84277 0.87212 Alpha virt. eigenvalues -- 0.87739 0.88222 0.88309 0.88892 0.91520 Alpha virt. eigenvalues -- 0.92794 0.93345 0.93362 0.96502 0.97361 Alpha virt. eigenvalues -- 0.99199 0.99243 1.00728 1.01091 1.02757 Alpha virt. eigenvalues -- 1.03045 1.04003 1.04661 1.04787 1.05859 Alpha virt. eigenvalues -- 1.06665 1.08897 1.09463 1.09892 1.10491 Alpha virt. eigenvalues -- 1.11252 1.12297 1.12907 1.13006 1.14224 Alpha virt. eigenvalues -- 1.15914 1.16171 1.17723 1.18744 1.19118 Alpha virt. eigenvalues -- 1.21198 1.23576 1.23747 1.24741 1.24773 Alpha virt. eigenvalues -- 1.25451 1.26023 1.26654 1.29954 1.31645 Alpha virt. eigenvalues -- 1.32241 1.32274 1.32931 1.36170 1.37587 Alpha virt. eigenvalues -- 1.37913 1.38332 1.40656 1.42129 1.44185 Alpha virt. eigenvalues -- 1.44217 1.45685 1.45832 1.47284 1.47931 Alpha virt. eigenvalues -- 1.49342 1.49862 1.50265 1.56812 1.57521 Alpha virt. eigenvalues -- 1.58871 1.60005 1.60976 1.61383 1.65519 Alpha virt. eigenvalues -- 1.66248 1.67816 1.73408 1.75802 1.80065 Alpha virt. eigenvalues -- 1.80387 1.83641 1.84235 1.84446 1.88700 Alpha virt. eigenvalues -- 1.89306 1.89964 1.94994 1.98667 1.99036 Alpha virt. eigenvalues -- 2.00158 2.03455 2.04024 2.04278 2.05697 Alpha virt. eigenvalues -- 2.06753 2.07855 2.09479 2.09903 2.13894 Alpha virt. eigenvalues -- 2.14835 2.14865 2.16181 2.16557 2.17031 Alpha virt. eigenvalues -- 2.17860 2.20409 2.20864 2.22343 2.23624 Alpha virt. eigenvalues -- 2.24200 2.26064 2.26119 2.27389 2.29325 Alpha virt. eigenvalues -- 2.30135 2.31704 2.33482 2.34099 2.34433 Alpha virt. eigenvalues -- 2.37157 2.37931 2.38598 2.40537 2.42912 Alpha virt. eigenvalues -- 2.44026 2.47448 2.48429 2.51320 2.52762 Alpha virt. eigenvalues -- 2.52825 2.54461 2.54615 2.55215 2.56095 Alpha virt. eigenvalues -- 2.56813 2.57452 2.58655 2.61012 2.62204 Alpha virt. eigenvalues -- 2.66725 2.68351 2.68409 2.69405 2.70168 Alpha virt. eigenvalues -- 2.70530 2.71241 2.71341 2.73767 2.76855 Alpha virt. eigenvalues -- 2.77780 2.79532 2.81032 2.82271 2.83626 Alpha virt. eigenvalues -- 2.84563 2.87735 2.87756 2.87991 2.90077 Alpha virt. eigenvalues -- 2.90103 2.91853 2.92524 2.93000 2.94311 Alpha virt. eigenvalues -- 2.95970 2.96155 2.96509 2.99027 2.99388 Alpha virt. eigenvalues -- 3.01169 3.01477 3.02027 3.02806 3.04361 Alpha virt. eigenvalues -- 3.05448 3.06700 3.06941 3.07520 3.09820 Alpha virt. eigenvalues -- 3.12711 3.15599 3.16697 3.17870 3.18404 Alpha virt. eigenvalues -- 3.19510 3.20524 3.24728 3.25212 3.26600 Alpha virt. eigenvalues -- 3.27789 3.30959 3.31628 3.32541 3.33105 Alpha virt. eigenvalues -- 3.33247 3.35255 3.36283 3.38746 3.40053 Alpha virt. eigenvalues -- 3.40391 3.41851 3.44720 3.45144 3.46397 Alpha virt. eigenvalues -- 3.47102 3.49748 3.50248 3.55115 3.55192 Alpha virt. eigenvalues -- 3.55489 3.55704 3.58323 3.58946 3.62401 Alpha virt. eigenvalues -- 3.62732 3.66608 3.67305 3.67461 3.69650 Alpha virt. eigenvalues -- 3.74991 3.75139 3.76458 3.76753 3.81317 Alpha virt. eigenvalues -- 3.81775 3.82167 3.90679 3.90832 3.91162 Alpha virt. eigenvalues -- 3.95271 3.95640 3.96696 3.97167 3.98043 Alpha virt. eigenvalues -- 3.99909 4.01639 4.02931 4.03877 4.07584 Alpha virt. eigenvalues -- 4.09035 4.09059 4.14001 4.14188 4.21076 Alpha virt. eigenvalues -- 4.21402 4.24935 4.25816 4.29467 4.37232 Alpha virt. eigenvalues -- 4.42488 4.44063 4.48228 4.48470 4.53614 Alpha virt. eigenvalues -- 4.60479 4.81780 4.83020 4.90559 5.11010 Alpha virt. eigenvalues -- 5.11176 5.15641 5.18477 5.28409 5.28889 Alpha virt. eigenvalues -- 5.46367 5.46447 5.52394 5.52696 5.57482 Alpha virt. eigenvalues -- 5.58742 5.69145 5.69274 5.72526 5.73084 Alpha virt. eigenvalues -- 5.77064 5.77466 5.77832 5.77902 5.79525 Alpha virt. eigenvalues -- 5.81845 5.82352 5.83483 5.83516 5.84083 Alpha virt. eigenvalues -- 5.85796 5.87523 5.90500 5.90691 5.90894 Alpha virt. eigenvalues -- 5.92888 5.92998 5.93284 5.94363 5.95079 Alpha virt. eigenvalues -- 5.99774 5.99833 6.05350 6.05673 6.06115 Alpha virt. eigenvalues -- 6.06541 6.06678 6.13239 6.14400 6.17252 Alpha virt. eigenvalues -- 6.21264 6.23099 6.23757 6.23840 6.26460 Alpha virt. eigenvalues -- 6.27108 6.27893 6.30381 6.30512 6.32264 Alpha virt. eigenvalues -- 6.33572 6.35608 6.35668 6.36609 6.38036 Alpha virt. eigenvalues -- 6.38710 6.39331 6.43324 6.46149 6.46503 Alpha virt. eigenvalues -- 6.47597 6.47966 6.50225 6.51087 6.52275 Alpha virt. eigenvalues -- 6.55403 6.55819 6.59878 6.64555 6.65381 Alpha virt. eigenvalues -- 6.68600 6.68797 6.69722 6.70247 6.75057 Alpha virt. eigenvalues -- 6.75502 6.76542 6.79992 6.80523 6.82802 Alpha virt. eigenvalues -- 6.83063 6.85118 6.87530 6.88090 6.94220 Alpha virt. eigenvalues -- 6.99945 7.01189 7.01864 7.05683 7.06107 Alpha virt. eigenvalues -- 7.08646 7.16530 7.17564 7.22168 7.24384 Alpha virt. eigenvalues -- 7.25795 7.36202 7.37244 7.37396 7.38265 Alpha virt. eigenvalues -- 7.39717 7.40071 7.40438 7.42344 7.43634 Alpha virt. eigenvalues -- 7.43822 7.48226 7.48658 7.48811 7.49882 Alpha virt. eigenvalues -- 7.50087 7.50174 7.50793 7.57213 7.57371 Alpha virt. eigenvalues -- 7.63399 7.66535 7.66541 7.68718 7.72627 Alpha virt. eigenvalues -- 7.73400 7.74023 7.75570 7.78252 7.80055 Alpha virt. eigenvalues -- 7.80359 7.81824 7.82273 7.84999 7.86033 Alpha virt. eigenvalues -- 7.86165 7.95226 7.96481 7.97121 7.98657 Alpha virt. eigenvalues -- 7.98841 7.99384 8.02025 8.03415 8.04237 Alpha virt. eigenvalues -- 8.05415 8.05709 8.07757 8.09548 8.13413 Alpha virt. eigenvalues -- 8.13563 8.14176 8.14709 8.16999 8.18711 Alpha virt. eigenvalues -- 8.19236 8.19414 8.22263 8.22442 8.23758 Alpha virt. eigenvalues -- 8.23773 8.26827 8.33792 8.36494 8.36539 Alpha virt. eigenvalues -- 8.38986 8.39703 8.40265 8.41336 8.41784 Alpha virt. eigenvalues -- 8.44967 8.45737 8.48054 8.48398 8.49407 Alpha virt. eigenvalues -- 8.49646 8.51424 8.51795 8.52200 8.52782 Alpha virt. eigenvalues -- 8.54351 8.57950 8.58846 8.59050 8.60530 Alpha virt. eigenvalues -- 8.60630 8.63703 8.67161 8.67573 8.71044 Alpha virt. eigenvalues -- 8.73374 8.79503 8.85667 8.85845 8.87770 Alpha virt. eigenvalues -- 8.89363 8.90041 8.90684 8.91565 8.91837 Alpha virt. eigenvalues -- 8.93682 8.96784 8.98133 8.98438 9.00412 Alpha virt. eigenvalues -- 9.02355 9.03506 9.05623 9.06040 9.07267 Alpha virt. eigenvalues -- 9.08926 9.13349 9.13488 9.13837 9.16476 Alpha virt. eigenvalues -- 9.17338 9.23322 9.31619 9.43113 9.43324 Alpha virt. eigenvalues -- 9.48883 9.67649 9.72895 9.73449 9.77078 Alpha virt. eigenvalues -- 9.79390 9.79497 9.81262 9.83637 9.84646 Alpha virt. eigenvalues -- 9.85497 9.88149 9.88175 9.88943 9.90536 Alpha virt. eigenvalues -- 9.91428 9.93526 9.94851 9.95312 10.12111 Alpha virt. eigenvalues -- 10.12585 10.13138 10.22547 10.22575 10.25947 Alpha virt. eigenvalues -- 10.27894 10.27965 10.32755 10.40840 10.42939 Alpha virt. eigenvalues -- 10.44756 10.46218 10.58247 10.58758 10.62206 Alpha virt. eigenvalues -- 10.62522 10.68574 10.71193 10.78004 11.01367 Alpha virt. eigenvalues -- 11.35700 11.35939 12.09030 12.29823 12.32898 Alpha virt. eigenvalues -- 12.33841 12.35104 12.35603 12.44232 13.29103 Alpha virt. eigenvalues -- 13.36602 13.36886 24.76583 28.76144 29.05407 Alpha virt. eigenvalues -- 29.09806 29.09985 29.14189 29.18879 38.10150 Alpha virt. eigenvalues -- 84.18534 148.14867 148.15319 148.15683 197.46198 Alpha virt. eigenvalues -- 451.22642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929434 0.222658 -0.054034 -0.052044 -0.054034 0.236783 2 C 0.222658 4.665077 0.427780 0.434262 0.427780 -0.069705 3 H -0.054034 0.427780 0.636373 -0.022042 -0.012587 -0.003633 4 H -0.052044 0.434262 -0.022042 0.633050 -0.022042 0.002906 5 H -0.054034 0.427780 -0.012587 -0.022042 0.636373 -0.008710 6 C 0.236783 -0.069705 -0.003633 0.002906 -0.008710 4.637265 7 H -0.053276 0.003895 0.001079 0.006775 -0.000468 0.436969 8 H -0.051711 -0.005337 0.002812 0.001124 -0.000061 0.421497 9 H -0.055995 -0.010059 -0.000617 -0.000373 -0.000941 0.424071 10 C 0.236783 -0.069705 -0.008710 0.002906 -0.003633 -0.071457 11 H -0.051711 -0.005337 -0.000061 0.001124 0.002812 -0.007985 12 H -0.053276 0.003895 -0.000468 0.006775 0.001079 0.004159 13 H -0.055995 -0.010059 -0.000941 -0.000373 -0.000617 -0.004707 14 H 0.086334 -0.009643 0.003113 -0.002554 0.003113 -0.009252 15 S -0.050882 0.012027 0.001459 -0.000382 0.001459 0.004141 16 H 0.004374 -0.001077 0.000012 -0.000100 0.000012 0.000179 7 8 9 10 11 12 1 N -0.053276 -0.051711 -0.055995 0.236783 -0.051711 -0.053276 2 C 0.003895 -0.005337 -0.010059 -0.069705 -0.005337 0.003895 3 H 0.001079 0.002812 -0.000617 -0.008710 -0.000061 -0.000468 4 H 0.006775 0.001124 -0.000373 0.002906 0.001124 0.006775 5 H -0.000468 -0.000061 -0.000941 -0.003633 0.002812 0.001079 6 C 0.436969 0.421497 0.424071 -0.071457 -0.007985 0.004159 7 H 0.609960 -0.024361 -0.020810 0.004159 -0.000234 0.007811 8 H -0.024361 0.633550 -0.008328 -0.007985 -0.000896 -0.000234 9 H -0.020810 -0.008328 0.647396 -0.004707 0.000001 0.001884 10 C 0.004159 -0.007985 -0.004707 4.637265 0.421497 0.436969 11 H -0.000234 -0.000896 0.000001 0.421497 0.633550 -0.024361 12 H 0.007811 -0.000234 0.001884 0.436969 -0.024361 0.609960 13 H 0.001884 0.000001 0.001368 0.424071 -0.008328 -0.020810 14 H -0.001676 0.002908 0.001201 -0.009252 0.002908 -0.001676 15 S -0.000129 0.001806 -0.000548 0.004141 0.001806 -0.000129 16 H 0.000068 0.000025 -0.000226 0.000179 0.000025 0.000068 13 14 15 16 1 N -0.055995 0.086334 -0.050882 0.004374 2 C -0.010059 -0.009643 0.012027 -0.001077 3 H -0.000941 0.003113 0.001459 0.000012 4 H -0.000373 -0.002554 -0.000382 -0.000100 5 H -0.000617 0.003113 0.001459 0.000012 6 C -0.004707 -0.009252 0.004141 0.000179 7 H 0.001884 -0.001676 -0.000129 0.000068 8 H 0.000001 0.002908 0.001806 0.000025 9 H 0.001368 0.001201 -0.000548 -0.000226 10 C 0.424071 -0.009252 0.004141 0.000179 11 H -0.008328 0.002908 0.001806 0.000025 12 H -0.020810 -0.001676 -0.000129 0.000068 13 H 0.647396 0.001201 -0.000548 -0.000226 14 H 0.001201 0.496331 0.293953 -0.003688 15 S -0.000548 0.293953 15.658435 0.343799 16 H -0.000226 -0.003688 0.343799 0.600299 Mulliken charges: 1 1 N -0.183411 2 C -0.016453 3 H 0.030464 4 H 0.010986 5 H 0.030464 6 C 0.007478 7 H 0.028354 8 H 0.035191 9 H 0.026681 10 C 0.007478 11 H 0.035191 12 H 0.028354 13 H 0.026681 14 H 0.146678 15 S -0.270408 16 H 0.056275 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183411 2 C 0.055461 6 C 0.097703 10 C 0.097703 15 S -0.067455 APT charges: 1 1 N -0.730249 2 C 0.319820 3 H -0.008949 4 H -0.080791 5 H -0.008949 6 C 0.325766 7 H -0.083767 8 H -0.008397 9 H -0.012591 10 C 0.325766 11 H -0.008397 12 H -0.083767 13 H -0.012591 14 H 0.361688 15 S -0.326737 16 H 0.032144 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730249 2 C 0.221130 6 C 0.221012 10 C 0.221012 15 S 0.067095 Electronic spatial extent (au): = 929.4538 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6734 Y= -0.8261 Z= 0.0000 Tot= 2.7981 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8859 YY= -39.8876 ZZ= -42.9922 XY= -2.7397 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6306 YY= 3.3676 ZZ= 0.2630 XY= -2.7397 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1592 YYY= -1.7224 ZZZ= 0.0000 XYY= 1.7380 XXY= -8.1940 XXZ= 0.0000 XZZ= -6.2158 YZZ= 0.0070 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8354 YYYY= -220.3405 ZZZZ= -219.8532 XXXY= -48.3771 XXXZ= 0.0000 YYYX= -27.0640 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.5693 XXZZ= -198.0513 YYZZ= -74.1765 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6395 N-N= 2.356413597320D+02 E-N=-1.825770651191D+03 KE= 5.723939197029D+02 Exact polarizability: 90.691 0.763 74.205 0.000 0.000 75.425 Approx polarizability: 117.866 -0.367 106.360 0.000 0.000 103.078 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000034575 0.000966682 0.000000000 2 6 0.000203730 -0.000145522 0.000000000 3 1 -0.000063978 -0.000076953 0.000071448 4 1 0.000017611 0.000015168 0.000000000 5 1 -0.000063977 -0.000076953 -0.000071448 6 6 -0.000068031 0.000456800 0.000313800 7 1 -0.000005605 -0.000676527 -0.000358187 8 1 0.000516771 0.000055335 -0.000248290 9 1 -0.000507681 -0.000177213 0.000255620 10 6 -0.000068031 0.000456800 -0.000313800 11 1 0.000516772 0.000055335 0.000248290 12 1 -0.000005605 -0.000676527 0.000358187 13 1 -0.000507681 -0.000177213 -0.000255620 14 1 0.000000114 0.000002817 0.000000000 15 16 -0.000001661 -0.000002592 0.000000000 16 1 0.000002676 0.000000564 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000966682 RMS 0.000295706 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 30 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6528406890 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6417525117 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.46D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.91D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= -0.000011 -0.000189 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016597426 A.U. after 6 cycles NFock= 6 Conv=0.50D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68079119D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.00D+00 6.40D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.50D-04 4.56D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.49D-06 2.38D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.61D-09 9.68D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.57D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.88D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33160 -10.20064 -10.20063 -10.20060 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93968 Alpha occ. eigenvalues -- -0.72150 -0.72133 -0.71536 -0.60717 -0.48923 Alpha occ. eigenvalues -- -0.48413 -0.48305 -0.41752 -0.40955 -0.40955 Alpha occ. eigenvalues -- -0.38491 -0.37931 -0.37921 -0.34590 -0.24272 Alpha occ. eigenvalues -- -0.23658 Alpha virt. eigenvalues -- -0.01287 0.01028 0.01498 0.01699 0.03138 Alpha virt. eigenvalues -- 0.04158 0.04404 0.04799 0.05432 0.05922 Alpha virt. eigenvalues -- 0.06215 0.08300 0.08850 0.08931 0.10091 Alpha virt. eigenvalues -- 0.10614 0.10814 0.11457 0.12244 0.12463 Alpha virt. eigenvalues -- 0.13896 0.14112 0.16273 0.16638 0.16929 Alpha virt. eigenvalues -- 0.17502 0.18316 0.19544 0.19611 0.19763 Alpha virt. eigenvalues -- 0.19826 0.20370 0.20978 0.21990 0.22767 Alpha virt. eigenvalues -- 0.23225 0.24283 0.24853 0.25257 0.25606 Alpha virt. eigenvalues -- 0.26194 0.26530 0.26614 0.26622 0.27257 Alpha virt. eigenvalues -- 0.28080 0.28632 0.28718 0.28785 0.29517 Alpha virt. eigenvalues -- 0.29686 0.30084 0.31214 0.32435 0.32913 Alpha virt. eigenvalues -- 0.33405 0.33618 0.34376 0.34392 0.35685 Alpha virt. eigenvalues -- 0.35780 0.36501 0.36847 0.37178 0.37352 Alpha virt. eigenvalues -- 0.38229 0.38883 0.38886 0.40224 0.41351 Alpha virt. eigenvalues -- 0.42183 0.42977 0.43030 0.44230 0.44622 Alpha virt. eigenvalues -- 0.44819 0.46070 0.46087 0.47104 0.47609 Alpha virt. eigenvalues -- 0.48060 0.48709 0.49227 0.49863 0.49876 Alpha virt. eigenvalues -- 0.50973 0.52633 0.53968 0.54616 0.55554 Alpha virt. eigenvalues -- 0.55790 0.56307 0.56848 0.57591 0.58180 Alpha virt. eigenvalues -- 0.59749 0.59876 0.60207 0.61203 0.63788 Alpha virt. eigenvalues -- 0.64427 0.64635 0.65104 0.67448 0.67555 Alpha virt. eigenvalues -- 0.67960 0.73409 0.73674 0.74516 0.75071 Alpha virt. eigenvalues -- 0.76830 0.78264 0.78684 0.79455 0.81255 Alpha virt. eigenvalues -- 0.81902 0.82907 0.83218 0.84257 0.87168 Alpha virt. eigenvalues -- 0.87685 0.88215 0.88368 0.88913 0.91453 Alpha virt. eigenvalues -- 0.92758 0.93327 0.93388 0.96473 0.97408 Alpha virt. eigenvalues -- 0.99216 0.99414 1.00763 1.01089 1.02703 Alpha virt. eigenvalues -- 1.03005 1.03962 1.04645 1.04866 1.06016 Alpha virt. eigenvalues -- 1.06576 1.08882 1.09452 1.09802 1.10514 Alpha virt. eigenvalues -- 1.11178 1.12306 1.12932 1.12981 1.14226 Alpha virt. eigenvalues -- 1.16014 1.16079 1.17691 1.18744 1.19124 Alpha virt. eigenvalues -- 1.21186 1.23657 1.23750 1.24696 1.24832 Alpha virt. eigenvalues -- 1.25466 1.26071 1.26610 1.29928 1.31697 Alpha virt. eigenvalues -- 1.32256 1.32303 1.32905 1.36144 1.37563 Alpha virt. eigenvalues -- 1.37927 1.38341 1.40470 1.42120 1.44171 Alpha virt. eigenvalues -- 1.44380 1.45700 1.45842 1.47237 1.47960 Alpha virt. eigenvalues -- 1.49476 1.49831 1.50223 1.56990 1.57539 Alpha virt. eigenvalues -- 1.58681 1.59926 1.60986 1.61354 1.65530 Alpha virt. eigenvalues -- 1.66219 1.67789 1.73387 1.75763 1.80064 Alpha virt. eigenvalues -- 1.80404 1.83689 1.84126 1.84523 1.88804 Alpha virt. eigenvalues -- 1.89389 1.89693 1.94995 1.98645 1.99065 Alpha virt. eigenvalues -- 2.00197 2.03399 2.04096 2.04281 2.05709 Alpha virt. eigenvalues -- 2.06759 2.07722 2.09472 2.09957 2.13836 Alpha virt. eigenvalues -- 2.14700 2.15059 2.16269 2.16583 2.17004 Alpha virt. eigenvalues -- 2.17833 2.20403 2.20789 2.22368 2.23546 Alpha virt. eigenvalues -- 2.24210 2.26033 2.26114 2.27567 2.29503 Alpha virt. eigenvalues -- 2.29921 2.31755 2.33509 2.34044 2.34467 Alpha virt. eigenvalues -- 2.37166 2.37895 2.38550 2.40586 2.42907 Alpha virt. eigenvalues -- 2.44033 2.47504 2.48433 2.51312 2.52807 Alpha virt. eigenvalues -- 2.52895 2.54377 2.54612 2.55213 2.56165 Alpha virt. eigenvalues -- 2.56691 2.57439 2.58698 2.60957 2.62284 Alpha virt. eigenvalues -- 2.66715 2.68360 2.68394 2.69267 2.70258 Alpha virt. eigenvalues -- 2.70587 2.71122 2.71203 2.73780 2.76974 Alpha virt. eigenvalues -- 2.77682 2.79565 2.81151 2.82305 2.83562 Alpha virt. eigenvalues -- 2.84392 2.87736 2.87837 2.87952 2.90037 Alpha virt. eigenvalues -- 2.90125 2.92022 2.92676 2.93149 2.94303 Alpha virt. eigenvalues -- 2.95482 2.96203 2.96656 2.99089 2.99498 Alpha virt. eigenvalues -- 3.01029 3.01643 3.02041 3.02786 3.04333 Alpha virt. eigenvalues -- 3.05439 3.06693 3.06981 3.07515 3.09841 Alpha virt. eigenvalues -- 3.12689 3.15588 3.16818 3.17799 3.18466 Alpha virt. eigenvalues -- 3.19477 3.20554 3.24671 3.25043 3.26877 Alpha virt. eigenvalues -- 3.27774 3.30970 3.31522 3.32699 3.32997 Alpha virt. eigenvalues -- 3.33136 3.35229 3.36192 3.38661 3.40148 Alpha virt. eigenvalues -- 3.40427 3.41748 3.45116 3.45154 3.46114 Alpha virt. eigenvalues -- 3.47179 3.49699 3.50182 3.55073 3.55164 Alpha virt. eigenvalues -- 3.55486 3.55698 3.58230 3.59013 3.62507 Alpha virt. eigenvalues -- 3.62700 3.66587 3.67333 3.67503 3.69602 Alpha virt. eigenvalues -- 3.74956 3.75173 3.76397 3.76777 3.81316 Alpha virt. eigenvalues -- 3.81708 3.82229 3.90707 3.90935 3.91097 Alpha virt. eigenvalues -- 3.95228 3.95873 3.96619 3.96907 3.98012 Alpha virt. eigenvalues -- 3.99971 4.01560 4.03150 4.03745 4.07622 Alpha virt. eigenvalues -- 4.09037 4.09039 4.14092 4.14153 4.21046 Alpha virt. eigenvalues -- 4.21378 4.24915 4.25758 4.29458 4.37093 Alpha virt. eigenvalues -- 4.42509 4.44177 4.47845 4.48781 4.53607 Alpha virt. eigenvalues -- 4.60455 4.81599 4.83174 4.90581 5.10798 Alpha virt. eigenvalues -- 5.11420 5.15622 5.18502 5.28619 5.28688 Alpha virt. eigenvalues -- 5.46165 5.46619 5.52286 5.52778 5.57496 Alpha virt. eigenvalues -- 5.58789 5.69114 5.69307 5.72534 5.73137 Alpha virt. eigenvalues -- 5.76826 5.77388 5.77836 5.77955 5.79633 Alpha virt. eigenvalues -- 5.81836 5.82341 5.83374 5.83655 5.84064 Alpha virt. eigenvalues -- 5.85788 5.87548 5.90511 5.90716 5.90824 Alpha virt. eigenvalues -- 5.92840 5.93022 5.93349 5.94364 5.95075 Alpha virt. eigenvalues -- 5.99660 5.99953 6.05171 6.05601 6.06222 Alpha virt. eigenvalues -- 6.06607 6.06677 6.13474 6.14329 6.17197 Alpha virt. eigenvalues -- 6.21309 6.23100 6.23751 6.23777 6.26317 Alpha virt. eigenvalues -- 6.26896 6.28158 6.30214 6.30708 6.32265 Alpha virt. eigenvalues -- 6.33612 6.35264 6.35689 6.36897 6.38362 Alpha virt. eigenvalues -- 6.38696 6.39073 6.43319 6.45807 6.46819 Alpha virt. eigenvalues -- 6.47645 6.47974 6.50190 6.51087 6.52382 Alpha virt. eigenvalues -- 6.55417 6.55883 6.59757 6.64635 6.65237 Alpha virt. eigenvalues -- 6.68615 6.68766 6.69464 6.70492 6.75006 Alpha virt. eigenvalues -- 6.75362 6.76739 6.80033 6.80522 6.82663 Alpha virt. eigenvalues -- 6.83136 6.85138 6.87529 6.88076 6.94233 Alpha virt. eigenvalues -- 6.99946 7.01253 7.01715 7.05816 7.06113 Alpha virt. eigenvalues -- 7.08631 7.16534 7.17456 7.22030 7.24628 Alpha virt. eigenvalues -- 7.25673 7.36298 7.36855 7.37931 7.37958 Alpha virt. eigenvalues -- 7.39822 7.40079 7.40300 7.42427 7.43305 Alpha virt. eigenvalues -- 7.44287 7.48273 7.48419 7.48653 7.49939 Alpha virt. eigenvalues -- 7.50233 7.50312 7.50790 7.57326 7.57334 Alpha virt. eigenvalues -- 7.63407 7.66300 7.66756 7.68746 7.72607 Alpha virt. eigenvalues -- 7.73468 7.73877 7.75656 7.78259 7.80062 Alpha virt. eigenvalues -- 7.80322 7.81372 7.82641 7.85002 7.86071 Alpha virt. eigenvalues -- 7.86209 7.95499 7.96229 7.96958 7.98759 Alpha virt. eigenvalues -- 7.98791 7.99494 8.02094 8.03395 8.04131 Alpha virt. eigenvalues -- 8.05419 8.05851 8.07896 8.09226 8.13541 Alpha virt. eigenvalues -- 8.13545 8.14293 8.14622 8.17093 8.18655 Alpha virt. eigenvalues -- 8.19248 8.19371 8.22258 8.22386 8.23550 Alpha virt. eigenvalues -- 8.23807 8.27021 8.33798 8.36312 8.36712 Alpha virt. eigenvalues -- 8.38857 8.39570 8.40345 8.41328 8.41886 Alpha virt. eigenvalues -- 8.44953 8.45755 8.48015 8.48409 8.49487 Alpha virt. eigenvalues -- 8.49637 8.51464 8.51822 8.52139 8.52799 Alpha virt. eigenvalues -- 8.54294 8.57963 8.58775 8.59008 8.60491 Alpha virt. eigenvalues -- 8.60692 8.63893 8.66786 8.67741 8.71058 Alpha virt. eigenvalues -- 8.73553 8.79419 8.85434 8.85834 8.87871 Alpha virt. eigenvalues -- 8.89741 8.89745 8.90580 8.91562 8.91914 Alpha virt. eigenvalues -- 8.93681 8.96739 8.98059 8.98350 9.00883 Alpha virt. eigenvalues -- 9.01707 9.03755 9.05411 9.06177 9.07575 Alpha virt. eigenvalues -- 9.08946 9.13004 9.13534 9.13938 9.16934 Alpha virt. eigenvalues -- 9.16938 9.23286 9.31560 9.42762 9.43753 Alpha virt. eigenvalues -- 9.48837 9.67777 9.72903 9.73513 9.76893 Alpha virt. eigenvalues -- 9.79306 9.79438 9.81249 9.83928 9.84662 Alpha virt. eigenvalues -- 9.85206 9.87722 9.88862 9.89279 9.90725 Alpha virt. eigenvalues -- 9.90893 9.93492 9.94872 9.95232 10.12178 Alpha virt. eigenvalues -- 10.12602 10.13081 10.22505 10.22620 10.26006 Alpha virt. eigenvalues -- 10.27806 10.27972 10.32799 10.40845 10.43011 Alpha virt. eigenvalues -- 10.44999 10.45778 10.58384 10.58607 10.62101 Alpha virt. eigenvalues -- 10.62629 10.68577 10.71203 10.78007 11.01336 Alpha virt. eigenvalues -- 11.35772 11.35894 12.09023 12.29477 12.33338 Alpha virt. eigenvalues -- 12.33837 12.35122 12.35509 12.44322 13.29078 Alpha virt. eigenvalues -- 13.36586 13.36865 24.76582 28.76149 29.05420 Alpha virt. eigenvalues -- 29.09795 29.09984 29.14184 29.18869 38.10143 Alpha virt. eigenvalues -- 84.18533 148.14897 148.15319 148.15645 197.46190 Alpha virt. eigenvalues -- 451.22640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929114 0.221203 -0.054524 -0.052087 -0.054524 0.237688 2 C 0.221203 4.662901 0.428003 0.433831 0.428003 -0.068442 3 H -0.054524 0.428003 0.636251 -0.022126 -0.012857 -0.003823 4 H -0.052087 0.433831 -0.022126 0.632698 -0.022126 0.003150 5 H -0.054524 0.428003 -0.012857 -0.022126 0.636251 -0.008318 6 C 0.237688 -0.068442 -0.003823 0.003150 -0.008318 4.638201 7 H -0.053123 0.003709 0.001002 0.006670 -0.000478 0.437029 8 H -0.052021 -0.005230 0.002836 0.001193 -0.000014 0.423034 9 H -0.055320 -0.009856 -0.000606 -0.000343 -0.000914 0.422296 10 C 0.237688 -0.068442 -0.008318 0.003150 -0.003823 -0.073897 11 H -0.052021 -0.005230 -0.000014 0.001193 0.002836 -0.008641 12 H -0.053123 0.003709 -0.000478 0.006670 0.001002 0.004168 13 H -0.055320 -0.009856 -0.000914 -0.000343 -0.000606 -0.004531 14 H 0.086086 -0.009967 0.003023 -0.002669 0.003023 -0.009049 15 S -0.050767 0.012298 0.001528 -0.000341 0.001528 0.003937 16 H 0.004391 -0.001063 0.000012 -0.000100 0.000012 0.000181 7 8 9 10 11 12 1 N -0.053123 -0.052021 -0.055320 0.237688 -0.052021 -0.053123 2 C 0.003709 -0.005230 -0.009856 -0.068442 -0.005230 0.003709 3 H 0.001002 0.002836 -0.000606 -0.008318 -0.000014 -0.000478 4 H 0.006670 0.001193 -0.000343 0.003150 0.001193 0.006670 5 H -0.000478 -0.000014 -0.000914 -0.003823 0.002836 0.001002 6 C 0.437029 0.423034 0.422296 -0.073897 -0.008641 0.004168 7 H 0.610071 -0.023849 -0.021198 0.004168 -0.000253 0.007993 8 H -0.023849 0.632574 -0.008149 -0.008641 -0.000959 -0.000253 9 H -0.021198 -0.008149 0.648452 -0.004531 -0.000049 0.001908 10 C 0.004168 -0.008641 -0.004531 4.638201 0.423034 0.437029 11 H -0.000253 -0.000959 -0.000049 0.423034 0.632574 -0.023849 12 H 0.007993 -0.000253 0.001908 0.437029 -0.023849 0.610071 13 H 0.001908 -0.000049 0.001339 0.422296 -0.008149 -0.021198 14 H -0.001608 0.002882 0.001273 -0.009049 0.002882 -0.001608 15 S -0.000139 0.001787 -0.000547 0.003937 0.001787 -0.000139 16 H 0.000069 0.000020 -0.000226 0.000181 0.000020 0.000069 13 14 15 16 1 N -0.055320 0.086086 -0.050767 0.004391 2 C -0.009856 -0.009967 0.012298 -0.001063 3 H -0.000914 0.003023 0.001528 0.000012 4 H -0.000343 -0.002669 -0.000341 -0.000100 5 H -0.000606 0.003023 0.001528 0.000012 6 C -0.004531 -0.009049 0.003937 0.000181 7 H 0.001908 -0.001608 -0.000139 0.000069 8 H -0.000049 0.002882 0.001787 0.000020 9 H 0.001339 0.001273 -0.000547 -0.000226 10 C 0.422296 -0.009049 0.003937 0.000181 11 H -0.008149 0.002882 0.001787 0.000020 12 H -0.021198 -0.001608 -0.000139 0.000069 13 H 0.648452 0.001273 -0.000547 -0.000226 14 H 0.001273 0.496019 0.294142 -0.003628 15 S -0.000547 0.294142 15.658382 0.343874 16 H -0.000226 -0.003628 0.343874 0.600061 Mulliken charges: 1 1 N -0.183342 2 C -0.015570 3 H 0.031004 4 H 0.011582 5 H 0.031004 6 C 0.007019 7 H 0.028027 8 H 0.034841 9 H 0.026470 10 C 0.007019 11 H 0.034841 12 H 0.028027 13 H 0.026470 14 H 0.146974 15 S -0.270721 16 H 0.056354 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183342 2 C 0.058020 6 C 0.096358 10 C 0.096358 15 S -0.067393 APT charges: 1 1 N -0.730199 2 C 0.320741 3 H -0.008907 4 H -0.081078 5 H -0.008907 6 C 0.325340 7 H -0.083696 8 H -0.007408 9 H -0.013602 10 C 0.325340 11 H -0.007408 12 H -0.083696 13 H -0.013602 14 H 0.361709 15 S -0.326794 16 H 0.032166 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730199 2 C 0.221850 6 C 0.220634 10 C 0.220634 15 S 0.067081 Electronic spatial extent (au): = 929.4661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6737 Y= -0.8370 Z= 0.0000 Tot= 2.8016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8842 YY= -39.8679 ZZ= -43.0097 XY= -2.6842 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6303 YY= 3.3861 ZZ= 0.2442 XY= -2.6842 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1525 YYY= -1.7542 ZZZ= 0.0000 XYY= 1.6151 XXY= -8.3314 XXZ= 0.0000 XZZ= -6.1105 YZZ= 0.0011 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8348 YYYY= -220.3882 ZZZZ= -219.9643 XXXY= -48.1573 XXXZ= 0.0000 YYYX= -26.9742 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.3053 XXZZ= -198.2735 YYZZ= -74.0950 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6250 N-N= 2.356417525117D+02 E-N=-1.825771243532D+03 KE= 5.723939108552D+02 Exact polarizability: 90.693 0.811 74.263 0.000 0.000 75.371 Approx polarizability: 117.868 -0.258 106.452 0.000 0.000 102.989 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000034844 -0.000966558 0.000000000 2 6 -0.000203536 0.000146267 0.000000000 3 1 0.000063858 0.000076866 -0.000071605 4 1 -0.000017864 -0.000015233 0.000000000 5 1 0.000063858 0.000076866 0.000071605 6 6 0.000063988 -0.000458286 -0.000310440 7 1 0.000008733 0.000677157 0.000356732 8 1 -0.000516120 -0.000057668 0.000246136 9 1 0.000508194 0.000180003 -0.000254437 10 6 0.000063988 -0.000458286 0.000310440 11 1 -0.000516120 -0.000057668 -0.000246136 12 1 0.000008733 0.000677157 -0.000356732 13 1 0.000508194 0.000180003 0.000254437 14 1 0.000000057 -0.000002619 0.000000000 15 16 0.000001287 0.000002772 0.000000000 16 1 -0.000002408 -0.000000773 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000966558 RMS 0.000295564 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 30 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6526455456 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6415572040 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 0.000187 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016597414 A.U. after 6 cycles NFock= 6 Conv=0.21D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68613328D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.74D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.63D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.90D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20064 -10.20062 -10.20061 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93967 Alpha occ. eigenvalues -- -0.72147 -0.72135 -0.71536 -0.60715 -0.48922 Alpha occ. eigenvalues -- -0.48396 -0.48322 -0.41745 -0.41008 -0.40912 Alpha occ. eigenvalues -- -0.38490 -0.37931 -0.37921 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05433 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08302 0.08846 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10614 0.10812 0.11461 0.12243 0.12463 Alpha virt. eigenvalues -- 0.13903 0.14109 0.16267 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17496 0.18314 0.19542 0.19615 0.19752 Alpha virt. eigenvalues -- 0.19828 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23230 0.24273 0.24861 0.25258 0.25610 Alpha virt. eigenvalues -- 0.26193 0.26525 0.26611 0.26631 0.27257 Alpha virt. eigenvalues -- 0.28086 0.28643 0.28719 0.28766 0.29516 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31212 0.32433 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34359 0.34397 0.35680 Alpha virt. eigenvalues -- 0.35798 0.36491 0.36866 0.37174 0.37341 Alpha virt. eigenvalues -- 0.38220 0.38888 0.38894 0.40233 0.41344 Alpha virt. eigenvalues -- 0.42184 0.42989 0.43033 0.44201 0.44653 Alpha virt. eigenvalues -- 0.44801 0.46068 0.46109 0.47097 0.47614 Alpha virt. eigenvalues -- 0.48050 0.48694 0.49198 0.49873 0.49904 Alpha virt. eigenvalues -- 0.50963 0.52642 0.53930 0.54639 0.55566 Alpha virt. eigenvalues -- 0.55780 0.56293 0.56870 0.57601 0.58191 Alpha virt. eigenvalues -- 0.59762 0.59867 0.60202 0.61202 0.63765 Alpha virt. eigenvalues -- 0.64418 0.64640 0.65121 0.67448 0.67575 Alpha virt. eigenvalues -- 0.67955 0.73411 0.73665 0.74547 0.75038 Alpha virt. eigenvalues -- 0.76833 0.78267 0.78685 0.79447 0.81232 Alpha virt. eigenvalues -- 0.81900 0.82920 0.83215 0.84266 0.87191 Alpha virt. eigenvalues -- 0.87711 0.88219 0.88337 0.88904 0.91486 Alpha virt. eigenvalues -- 0.92776 0.93325 0.93386 0.96487 0.97383 Alpha virt. eigenvalues -- 0.99218 0.99317 1.00747 1.01090 1.02730 Alpha virt. eigenvalues -- 1.03028 1.03980 1.04652 1.04833 1.05929 Alpha virt. eigenvalues -- 1.06627 1.08890 1.09457 1.09847 1.10503 Alpha virt. eigenvalues -- 1.11213 1.12303 1.12920 1.12994 1.14225 Alpha virt. eigenvalues -- 1.15953 1.16136 1.17707 1.18744 1.19122 Alpha virt. eigenvalues -- 1.21192 1.23614 1.23751 1.24718 1.24806 Alpha virt. eigenvalues -- 1.25453 1.26049 1.26632 1.29939 1.31675 Alpha virt. eigenvalues -- 1.32256 1.32282 1.32916 1.36156 1.37580 Alpha virt. eigenvalues -- 1.37910 1.38340 1.40563 1.42125 1.44169 Alpha virt. eigenvalues -- 1.44304 1.45658 1.45881 1.47259 1.47946 Alpha virt. eigenvalues -- 1.49401 1.49846 1.50248 1.56899 1.57531 Alpha virt. eigenvalues -- 1.58776 1.59960 1.60983 1.61373 1.65523 Alpha virt. eigenvalues -- 1.66230 1.67806 1.73398 1.75783 1.80063 Alpha virt. eigenvalues -- 1.80396 1.83666 1.84169 1.84492 1.88743 Alpha virt. eigenvalues -- 1.89360 1.89829 1.94994 1.98656 1.99050 Alpha virt. eigenvalues -- 2.00178 2.03424 2.04063 2.04280 2.05702 Alpha virt. eigenvalues -- 2.06756 2.07787 2.09479 2.09926 2.13864 Alpha virt. eigenvalues -- 2.14769 2.14964 2.16216 2.16573 2.17024 Alpha virt. eigenvalues -- 2.17846 2.20404 2.20827 2.22354 2.23584 Alpha virt. eigenvalues -- 2.24211 2.26013 2.26150 2.27475 2.29406 Alpha virt. eigenvalues -- 2.30035 2.31732 2.33495 2.34068 2.34454 Alpha virt. eigenvalues -- 2.37162 2.37911 2.38576 2.40560 2.42909 Alpha virt. eigenvalues -- 2.44029 2.47478 2.48429 2.51318 2.52814 Alpha virt. eigenvalues -- 2.52831 2.54417 2.54615 2.55211 2.56131 Alpha virt. eigenvalues -- 2.56750 2.57451 2.58673 2.60985 2.62243 Alpha virt. eigenvalues -- 2.66727 2.68322 2.68415 2.69330 2.70240 Alpha virt. eigenvalues -- 2.70562 2.71156 2.71289 2.73775 2.76904 Alpha virt. eigenvalues -- 2.77739 2.79546 2.81098 2.82288 2.83595 Alpha virt. eigenvalues -- 2.84476 2.87741 2.87783 2.87980 2.90055 Alpha virt. eigenvalues -- 2.90120 2.91939 2.92598 2.93073 2.94295 Alpha virt. eigenvalues -- 2.95710 2.96202 2.96587 2.99055 2.99439 Alpha virt. eigenvalues -- 3.01074 3.01584 3.02033 3.02805 3.04345 Alpha virt. eigenvalues -- 3.05446 3.06705 3.06949 3.07519 3.09830 Alpha virt. eigenvalues -- 3.12698 3.15597 3.16753 3.17832 3.18434 Alpha virt. eigenvalues -- 3.19494 3.20543 3.24693 3.25135 3.26736 Alpha virt. eigenvalues -- 3.27779 3.30961 3.31579 3.32618 3.33062 Alpha virt. eigenvalues -- 3.33188 3.35241 3.36237 3.38704 3.40089 Alpha virt. eigenvalues -- 3.40422 3.41796 3.44851 3.45216 3.46255 Alpha virt. eigenvalues -- 3.47144 3.49721 3.50217 3.55067 3.55197 Alpha virt. eigenvalues -- 3.55494 3.55701 3.58280 3.58976 3.62455 Alpha virt. eigenvalues -- 3.62714 3.66600 3.67310 3.67490 3.69627 Alpha virt. eigenvalues -- 3.74972 3.75163 3.76423 3.76766 3.81317 Alpha virt. eigenvalues -- 3.81736 3.82199 3.90695 3.90860 3.91151 Alpha virt. eigenvalues -- 3.95190 3.95869 3.96512 3.97131 3.98027 Alpha virt. eigenvalues -- 3.99941 4.01605 4.03026 4.03821 4.07603 Alpha virt. eigenvalues -- 4.09013 4.09071 4.14048 4.14169 4.21061 Alpha virt. eigenvalues -- 4.21387 4.24925 4.25790 4.29462 4.37162 Alpha virt. eigenvalues -- 4.42499 4.44120 4.47997 4.48664 4.53612 Alpha virt. eigenvalues -- 4.60467 4.81686 4.83101 4.90570 5.10875 Alpha virt. eigenvalues -- 5.11326 5.15631 5.18490 5.28481 5.28821 Alpha virt. eigenvalues -- 5.46240 5.46559 5.52345 5.52732 5.57489 Alpha virt. eigenvalues -- 5.58765 5.69127 5.69294 5.72528 5.73111 Alpha virt. eigenvalues -- 5.76902 5.77469 5.77845 5.77923 5.79575 Alpha virt. eigenvalues -- 5.81840 5.82346 5.83404 5.83610 5.84073 Alpha virt. eigenvalues -- 5.85792 5.87536 5.90473 5.90774 5.90822 Alpha virt. eigenvalues -- 5.92861 5.93011 5.93319 5.94364 5.95077 Alpha virt. eigenvalues -- 5.99702 5.99908 6.05218 6.05758 6.06076 Alpha virt. eigenvalues -- 6.06558 6.06703 6.13367 6.14355 6.17229 Alpha virt. eigenvalues -- 6.21281 6.23105 6.23765 6.23798 6.26350 Alpha virt. eigenvalues -- 6.27054 6.28006 6.30260 6.30655 6.32257 Alpha virt. eigenvalues -- 6.33601 6.35508 6.35581 6.36768 6.38191 Alpha virt. eigenvalues -- 6.38694 6.39224 6.43322 6.45935 6.46709 Alpha virt. eigenvalues -- 6.47614 6.47969 6.50208 6.51087 6.52328 Alpha virt. eigenvalues -- 6.55410 6.55855 6.59816 6.64597 6.65309 Alpha virt. eigenvalues -- 6.68611 6.68778 6.69586 6.70377 6.75017 Alpha virt. eigenvalues -- 6.75441 6.76641 6.80011 6.80523 6.82731 Alpha virt. eigenvalues -- 6.83103 6.85127 6.87529 6.88084 6.94226 Alpha virt. eigenvalues -- 6.99947 7.01210 7.01800 7.05739 7.06131 Alpha virt. eigenvalues -- 7.08626 7.16541 7.17503 7.22096 7.24504 Alpha virt. eigenvalues -- 7.25740 7.36246 7.37224 7.37316 7.38294 Alpha virt. eigenvalues -- 7.39708 7.40220 7.40273 7.42387 7.43459 Alpha virt. eigenvalues -- 7.44068 7.48178 7.48426 7.48933 7.49883 Alpha virt. eigenvalues -- 7.50148 7.50481 7.50579 7.57260 7.57360 Alpha virt. eigenvalues -- 7.63406 7.66383 7.66680 7.68732 7.72615 Alpha virt. eigenvalues -- 7.73428 7.73958 7.75612 7.78257 7.80063 Alpha virt. eigenvalues -- 7.80336 7.81543 7.82503 7.85022 7.86020 Alpha virt. eigenvalues -- 7.86207 7.95344 7.96363 7.97053 7.98693 Alpha virt. eigenvalues -- 7.98831 7.99429 8.02067 8.03405 8.04200 Alpha virt. eigenvalues -- 8.05419 8.05758 8.07808 8.09405 8.13425 Alpha virt. eigenvalues -- 8.13610 8.14233 8.14666 8.17043 8.18678 Alpha virt. eigenvalues -- 8.19273 8.19370 8.22251 8.22426 8.23633 Alpha virt. eigenvalues -- 8.23803 8.26929 8.33794 8.36370 8.36658 Alpha virt. eigenvalues -- 8.38919 8.39630 8.40310 8.41348 8.41822 Alpha virt. eigenvalues -- 8.44964 8.45740 8.48034 8.48409 8.49445 Alpha virt. eigenvalues -- 8.49641 8.51445 8.51799 8.52169 8.52796 Alpha virt. eigenvalues -- 8.54321 8.57961 8.58810 8.59030 8.60496 Alpha virt. eigenvalues -- 8.60677 8.63798 8.66907 8.67725 8.71044 Alpha virt. eigenvalues -- 8.73457 8.79469 8.85559 8.85840 8.87788 Alpha virt. eigenvalues -- 8.89562 8.89892 8.90669 8.91520 8.91902 Alpha virt. eigenvalues -- 8.93680 8.96760 8.98076 8.98397 9.00696 Alpha virt. eigenvalues -- 9.01970 9.03666 9.05576 9.06017 9.07418 Alpha virt. eigenvalues -- 9.08945 9.13169 9.13540 9.13886 9.16604 Alpha virt. eigenvalues -- 9.17236 9.23302 9.31590 9.42898 9.43577 Alpha virt. eigenvalues -- 9.48860 9.67713 9.72907 9.73479 9.76971 Alpha virt. eigenvalues -- 9.79347 9.79492 9.81259 9.83679 9.84732 Alpha virt. eigenvalues -- 9.85332 9.88019 9.88493 9.89128 9.90435 Alpha virt. eigenvalues -- 9.91292 9.93519 9.94860 9.95283 10.12132 Alpha virt. eigenvalues -- 10.12605 10.13108 10.22518 10.22604 10.25980 Alpha virt. eigenvalues -- 10.27818 10.27999 10.32777 10.40843 10.42953 Alpha virt. eigenvalues -- 10.44893 10.46002 10.58298 10.58701 10.62159 Alpha virt. eigenvalues -- 10.62570 10.68576 10.71198 10.78006 11.01351 Alpha virt. eigenvalues -- 11.35733 11.35920 12.09026 12.29636 12.33119 Alpha virt. eigenvalues -- 12.33852 12.35114 12.35555 12.44277 13.29091 Alpha virt. eigenvalues -- 13.36602 13.36868 24.76583 28.76146 29.05413 Alpha virt. eigenvalues -- 29.09803 29.09983 29.14187 29.18874 38.10146 Alpha virt. eigenvalues -- 84.18534 148.14879 148.15324 148.15662 197.46194 Alpha virt. eigenvalues -- 451.22641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929272 0.221910 -0.053942 -0.052056 -0.054614 0.237833 2 C 0.221910 4.664032 0.426940 0.434041 0.428855 -0.070161 3 H -0.053942 0.426940 0.636791 -0.022354 -0.012722 -0.003731 4 H -0.052056 0.434041 -0.022354 0.632892 -0.021818 0.003033 5 H -0.054614 0.428855 -0.012722 -0.021818 0.635840 -0.008777 6 C 0.237833 -0.070161 -0.003731 0.003033 -0.008777 4.638475 7 H -0.053150 0.003703 0.001016 0.006790 -0.000493 0.437133 8 H -0.051590 -0.005128 0.002824 0.001189 -0.000054 0.421738 9 H -0.055664 -0.010261 -0.000637 -0.000362 -0.000954 0.423544 10 C 0.236657 -0.068013 -0.008259 0.003022 -0.003725 -0.072651 11 H -0.052148 -0.005438 -0.000022 0.001127 0.002825 -0.008249 12 H -0.053257 0.003895 -0.000453 0.006655 0.001065 0.004265 13 H -0.055646 -0.009657 -0.000900 -0.000353 -0.000584 -0.004701 14 H 0.086210 -0.009808 0.003103 -0.002613 0.003032 -0.008945 15 S -0.050824 0.012164 0.001485 -0.000361 0.001503 0.003989 16 H 0.004382 -0.001070 0.000014 -0.000100 0.000010 0.000190 7 8 9 10 11 12 1 N -0.053150 -0.051590 -0.055664 0.236657 -0.052148 -0.053257 2 C 0.003703 -0.005128 -0.010261 -0.068013 -0.005438 0.003895 3 H 0.001016 0.002824 -0.000637 -0.008259 -0.000022 -0.000453 4 H 0.006790 0.001189 -0.000362 0.003022 0.001127 0.006655 5 H -0.000493 -0.000054 -0.000954 -0.003725 0.002825 0.001065 6 C 0.437133 0.421738 0.423544 -0.072651 -0.008249 0.004265 7 H 0.610144 -0.024199 -0.020815 0.004066 -0.000250 0.007902 8 H -0.024199 0.633394 -0.008115 -0.008369 -0.000927 -0.000236 9 H -0.020815 -0.008115 0.647774 -0.004538 -0.000016 0.001935 10 C 0.004066 -0.008369 -0.004538 4.636950 0.422788 0.436870 11 H -0.000250 -0.000927 -0.000016 0.422788 0.632725 -0.024011 12 H 0.007902 -0.000236 0.001935 0.436870 -0.024011 0.609873 13 H 0.001857 -0.000032 0.001352 0.422818 -0.008362 -0.021189 14 H -0.001600 0.002930 0.001252 -0.009353 0.002861 -0.001683 15 S -0.000144 0.001763 -0.000558 0.004089 0.001828 -0.000124 16 H 0.000071 0.000026 -0.000217 0.000170 0.000019 0.000067 13 14 15 16 1 N -0.055646 0.086210 -0.050824 0.004382 2 C -0.009657 -0.009808 0.012164 -0.001070 3 H -0.000900 0.003103 0.001485 0.000014 4 H -0.000353 -0.002613 -0.000361 -0.000100 5 H -0.000584 0.003032 0.001503 0.000010 6 C -0.004701 -0.008945 0.003989 0.000190 7 H 0.001857 -0.001600 -0.000144 0.000071 8 H -0.000032 0.002930 0.001763 0.000026 9 H 0.001352 0.001252 -0.000558 -0.000217 10 C 0.422818 -0.009353 0.004089 0.000170 11 H -0.008362 0.002861 0.001828 0.000019 12 H -0.021189 -0.001683 -0.000124 0.000067 13 H 0.648075 0.001223 -0.000538 -0.000234 14 H 0.001223 0.496175 0.294047 -0.003659 15 S -0.000538 0.294047 15.658408 0.343837 16 H -0.000234 -0.003659 0.343837 0.600181 Mulliken charges: 1 1 N -0.183375 2 C -0.016007 3 H 0.030848 4 H 0.011268 5 H 0.030611 6 C 0.007013 7 H 0.027970 8 H 0.034787 9 H 0.026281 10 C 0.007479 11 H 0.035250 12 H 0.028427 13 H 0.026872 14 H 0.146828 15 S -0.270565 16 H 0.056314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183375 2 C 0.056720 6 C 0.096050 10 C 0.098027 15 S -0.067423 APT charges: 1 1 N -0.730223 2 C 0.320273 3 H -0.009491 4 H -0.080932 5 H -0.008358 6 C 0.325162 7 H -0.083616 8 H -0.008206 9 H -0.012831 10 C 0.325950 11 H -0.007603 12 H -0.083849 13 H -0.013364 14 H 0.361698 15 S -0.326765 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730223 2 C 0.221492 6 C 0.220508 10 C 0.221134 15 S 0.067088 Electronic spatial extent (au): = 929.4599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6735 Y= -0.8315 Z= 0.0057 Tot= 2.7999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8850 YY= -39.8778 ZZ= -43.0010 XY= -2.7119 XZ= -0.0274 YZ= 0.0087 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6304 YY= 3.3768 ZZ= 0.2536 XY= -2.7119 XZ= -0.0274 YZ= 0.0087 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1559 YYY= -1.7387 ZZZ= 0.0142 XYY= 1.6766 XXY= -8.2629 XXZ= 0.0690 XZZ= -6.1632 YZZ= 0.0039 YYZ= 0.0038 XYZ= -0.0532 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8349 YYYY= -220.3646 ZZZZ= -219.9083 XXXY= -48.2659 XXXZ= -0.1078 YYYX= -27.0190 YYYZ= 0.0463 ZZZX= -0.0305 ZZZY= -0.0343 XXYY= -179.4375 XXZZ= -198.1622 YYZZ= -74.1357 XXYZ= 0.1126 YYXZ= -0.0033 ZZXY= -8.6322 N-N= 2.356415572040D+02 E-N=-1.825770955824D+03 KE= 5.723939171024D+02 Exact polarizability: 90.692 0.787 74.234 -0.022 0.028 75.398 Approx polarizability: 117.867 -0.313 106.406 -0.052 0.046 103.033 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000082 -0.000000417 0.000978174 2 6 -0.000002933 0.000002420 0.000636463 3 1 0.000597588 -0.000322652 -0.000061281 4 1 0.000002008 -0.000001054 -0.000888676 5 1 -0.000596778 0.000321995 -0.000057376 6 6 0.000163775 0.000328081 0.000050627 7 1 0.000011461 -0.000375791 -0.000219461 8 1 0.000248897 0.000130919 -0.000179100 9 1 -0.000335822 -0.000117663 0.000043262 10 6 -0.000164839 -0.000329653 0.000049468 11 1 -0.000248908 -0.000131733 -0.000178769 12 1 -0.000010471 0.000376301 -0.000219069 13 1 0.000336057 0.000119202 0.000043093 14 1 0.000000110 0.000000028 0.000005031 15 16 -0.000000184 0.000000117 0.000001428 16 1 0.000000120 -0.000000098 -0.000003814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000978174 RMS 0.000296306 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 31 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6526455462 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6415572045 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 -0.000187 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016597415 A.U. after 6 cycles NFock= 6 Conv=0.21D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68613328D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 33 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.74D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-12 3.43D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.84D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 282 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20064 -10.20062 -10.20061 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93967 Alpha occ. eigenvalues -- -0.72147 -0.72135 -0.71536 -0.60715 -0.48922 Alpha occ. eigenvalues -- -0.48396 -0.48322 -0.41745 -0.41008 -0.40912 Alpha occ. eigenvalues -- -0.38490 -0.37931 -0.37921 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23657 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05433 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08302 0.08846 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10614 0.10812 0.11461 0.12243 0.12463 Alpha virt. eigenvalues -- 0.13903 0.14109 0.16267 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17496 0.18314 0.19542 0.19615 0.19752 Alpha virt. eigenvalues -- 0.19828 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23230 0.24273 0.24861 0.25258 0.25610 Alpha virt. eigenvalues -- 0.26193 0.26525 0.26611 0.26631 0.27257 Alpha virt. eigenvalues -- 0.28086 0.28643 0.28719 0.28766 0.29516 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31212 0.32433 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34359 0.34397 0.35680 Alpha virt. eigenvalues -- 0.35798 0.36491 0.36866 0.37174 0.37341 Alpha virt. eigenvalues -- 0.38220 0.38888 0.38894 0.40233 0.41344 Alpha virt. eigenvalues -- 0.42184 0.42989 0.43033 0.44201 0.44653 Alpha virt. eigenvalues -- 0.44801 0.46068 0.46109 0.47097 0.47614 Alpha virt. eigenvalues -- 0.48050 0.48694 0.49198 0.49873 0.49904 Alpha virt. eigenvalues -- 0.50963 0.52642 0.53930 0.54639 0.55566 Alpha virt. eigenvalues -- 0.55780 0.56293 0.56870 0.57601 0.58191 Alpha virt. eigenvalues -- 0.59762 0.59867 0.60202 0.61202 0.63765 Alpha virt. eigenvalues -- 0.64418 0.64640 0.65121 0.67448 0.67575 Alpha virt. eigenvalues -- 0.67955 0.73411 0.73665 0.74547 0.75038 Alpha virt. eigenvalues -- 0.76833 0.78267 0.78685 0.79447 0.81232 Alpha virt. eigenvalues -- 0.81900 0.82920 0.83215 0.84266 0.87191 Alpha virt. eigenvalues -- 0.87711 0.88219 0.88337 0.88904 0.91486 Alpha virt. eigenvalues -- 0.92776 0.93325 0.93386 0.96487 0.97383 Alpha virt. eigenvalues -- 0.99218 0.99317 1.00747 1.01090 1.02730 Alpha virt. eigenvalues -- 1.03028 1.03980 1.04652 1.04833 1.05929 Alpha virt. eigenvalues -- 1.06627 1.08890 1.09457 1.09847 1.10503 Alpha virt. eigenvalues -- 1.11213 1.12303 1.12920 1.12994 1.14225 Alpha virt. eigenvalues -- 1.15953 1.16136 1.17707 1.18744 1.19122 Alpha virt. eigenvalues -- 1.21192 1.23614 1.23751 1.24718 1.24806 Alpha virt. eigenvalues -- 1.25453 1.26049 1.26632 1.29939 1.31675 Alpha virt. eigenvalues -- 1.32256 1.32282 1.32916 1.36156 1.37580 Alpha virt. eigenvalues -- 1.37910 1.38340 1.40563 1.42125 1.44169 Alpha virt. eigenvalues -- 1.44304 1.45658 1.45881 1.47259 1.47946 Alpha virt. eigenvalues -- 1.49401 1.49846 1.50248 1.56899 1.57531 Alpha virt. eigenvalues -- 1.58776 1.59960 1.60983 1.61373 1.65523 Alpha virt. eigenvalues -- 1.66230 1.67806 1.73398 1.75783 1.80063 Alpha virt. eigenvalues -- 1.80396 1.83666 1.84169 1.84492 1.88743 Alpha virt. eigenvalues -- 1.89360 1.89829 1.94994 1.98656 1.99050 Alpha virt. eigenvalues -- 2.00178 2.03424 2.04063 2.04280 2.05702 Alpha virt. eigenvalues -- 2.06756 2.07787 2.09479 2.09926 2.13864 Alpha virt. eigenvalues -- 2.14769 2.14964 2.16216 2.16573 2.17024 Alpha virt. eigenvalues -- 2.17846 2.20404 2.20827 2.22354 2.23584 Alpha virt. eigenvalues -- 2.24211 2.26013 2.26150 2.27475 2.29406 Alpha virt. eigenvalues -- 2.30035 2.31732 2.33495 2.34068 2.34454 Alpha virt. eigenvalues -- 2.37162 2.37911 2.38576 2.40560 2.42909 Alpha virt. eigenvalues -- 2.44029 2.47478 2.48429 2.51318 2.52814 Alpha virt. eigenvalues -- 2.52831 2.54417 2.54615 2.55211 2.56131 Alpha virt. eigenvalues -- 2.56750 2.57451 2.58673 2.60985 2.62243 Alpha virt. eigenvalues -- 2.66727 2.68322 2.68415 2.69330 2.70240 Alpha virt. eigenvalues -- 2.70562 2.71156 2.71289 2.73775 2.76904 Alpha virt. eigenvalues -- 2.77739 2.79546 2.81098 2.82288 2.83595 Alpha virt. eigenvalues -- 2.84476 2.87741 2.87783 2.87980 2.90055 Alpha virt. eigenvalues -- 2.90120 2.91939 2.92598 2.93073 2.94295 Alpha virt. eigenvalues -- 2.95710 2.96202 2.96587 2.99055 2.99439 Alpha virt. eigenvalues -- 3.01074 3.01584 3.02033 3.02805 3.04345 Alpha virt. eigenvalues -- 3.05446 3.06705 3.06949 3.07519 3.09830 Alpha virt. eigenvalues -- 3.12698 3.15597 3.16753 3.17832 3.18434 Alpha virt. eigenvalues -- 3.19494 3.20543 3.24693 3.25135 3.26736 Alpha virt. eigenvalues -- 3.27779 3.30961 3.31579 3.32618 3.33062 Alpha virt. eigenvalues -- 3.33188 3.35241 3.36237 3.38704 3.40089 Alpha virt. eigenvalues -- 3.40422 3.41796 3.44851 3.45216 3.46255 Alpha virt. eigenvalues -- 3.47144 3.49721 3.50217 3.55067 3.55197 Alpha virt. eigenvalues -- 3.55494 3.55701 3.58280 3.58976 3.62455 Alpha virt. eigenvalues -- 3.62714 3.66600 3.67310 3.67490 3.69627 Alpha virt. eigenvalues -- 3.74972 3.75163 3.76423 3.76766 3.81317 Alpha virt. eigenvalues -- 3.81736 3.82199 3.90695 3.90860 3.91151 Alpha virt. eigenvalues -- 3.95190 3.95869 3.96512 3.97131 3.98027 Alpha virt. eigenvalues -- 3.99941 4.01605 4.03026 4.03821 4.07603 Alpha virt. eigenvalues -- 4.09013 4.09071 4.14048 4.14169 4.21061 Alpha virt. eigenvalues -- 4.21387 4.24925 4.25790 4.29462 4.37162 Alpha virt. eigenvalues -- 4.42499 4.44120 4.47997 4.48664 4.53612 Alpha virt. eigenvalues -- 4.60467 4.81686 4.83101 4.90570 5.10875 Alpha virt. eigenvalues -- 5.11326 5.15631 5.18490 5.28481 5.28821 Alpha virt. eigenvalues -- 5.46240 5.46559 5.52345 5.52732 5.57489 Alpha virt. eigenvalues -- 5.58765 5.69127 5.69294 5.72528 5.73111 Alpha virt. eigenvalues -- 5.76902 5.77469 5.77845 5.77923 5.79575 Alpha virt. eigenvalues -- 5.81840 5.82346 5.83404 5.83610 5.84073 Alpha virt. eigenvalues -- 5.85792 5.87536 5.90473 5.90774 5.90822 Alpha virt. eigenvalues -- 5.92861 5.93011 5.93319 5.94364 5.95077 Alpha virt. eigenvalues -- 5.99702 5.99908 6.05218 6.05758 6.06076 Alpha virt. eigenvalues -- 6.06558 6.06703 6.13367 6.14355 6.17229 Alpha virt. eigenvalues -- 6.21281 6.23105 6.23765 6.23798 6.26350 Alpha virt. eigenvalues -- 6.27054 6.28006 6.30260 6.30655 6.32257 Alpha virt. eigenvalues -- 6.33601 6.35508 6.35581 6.36768 6.38191 Alpha virt. eigenvalues -- 6.38694 6.39224 6.43322 6.45935 6.46709 Alpha virt. eigenvalues -- 6.47614 6.47969 6.50208 6.51087 6.52328 Alpha virt. eigenvalues -- 6.55410 6.55855 6.59816 6.64597 6.65309 Alpha virt. eigenvalues -- 6.68611 6.68778 6.69586 6.70377 6.75017 Alpha virt. eigenvalues -- 6.75441 6.76641 6.80011 6.80523 6.82731 Alpha virt. eigenvalues -- 6.83103 6.85127 6.87529 6.88084 6.94226 Alpha virt. eigenvalues -- 6.99947 7.01210 7.01800 7.05739 7.06131 Alpha virt. eigenvalues -- 7.08626 7.16541 7.17503 7.22096 7.24504 Alpha virt. eigenvalues -- 7.25740 7.36246 7.37224 7.37316 7.38294 Alpha virt. eigenvalues -- 7.39708 7.40220 7.40273 7.42387 7.43459 Alpha virt. eigenvalues -- 7.44068 7.48178 7.48426 7.48933 7.49883 Alpha virt. eigenvalues -- 7.50148 7.50481 7.50579 7.57260 7.57360 Alpha virt. eigenvalues -- 7.63406 7.66383 7.66680 7.68732 7.72615 Alpha virt. eigenvalues -- 7.73428 7.73958 7.75612 7.78257 7.80063 Alpha virt. eigenvalues -- 7.80336 7.81543 7.82503 7.85022 7.86020 Alpha virt. eigenvalues -- 7.86207 7.95344 7.96363 7.97053 7.98693 Alpha virt. eigenvalues -- 7.98831 7.99429 8.02067 8.03405 8.04200 Alpha virt. eigenvalues -- 8.05419 8.05758 8.07808 8.09405 8.13425 Alpha virt. eigenvalues -- 8.13610 8.14233 8.14666 8.17043 8.18678 Alpha virt. eigenvalues -- 8.19273 8.19370 8.22251 8.22426 8.23633 Alpha virt. eigenvalues -- 8.23803 8.26929 8.33794 8.36370 8.36658 Alpha virt. eigenvalues -- 8.38919 8.39630 8.40310 8.41348 8.41822 Alpha virt. eigenvalues -- 8.44964 8.45740 8.48034 8.48409 8.49445 Alpha virt. eigenvalues -- 8.49641 8.51445 8.51799 8.52169 8.52796 Alpha virt. eigenvalues -- 8.54321 8.57961 8.58810 8.59030 8.60496 Alpha virt. eigenvalues -- 8.60677 8.63798 8.66907 8.67725 8.71044 Alpha virt. eigenvalues -- 8.73457 8.79469 8.85559 8.85840 8.87788 Alpha virt. eigenvalues -- 8.89562 8.89892 8.90669 8.91520 8.91902 Alpha virt. eigenvalues -- 8.93680 8.96760 8.98076 8.98397 9.00696 Alpha virt. eigenvalues -- 9.01970 9.03666 9.05576 9.06017 9.07418 Alpha virt. eigenvalues -- 9.08945 9.13169 9.13540 9.13886 9.16604 Alpha virt. eigenvalues -- 9.17236 9.23302 9.31590 9.42898 9.43577 Alpha virt. eigenvalues -- 9.48860 9.67713 9.72907 9.73479 9.76971 Alpha virt. eigenvalues -- 9.79347 9.79492 9.81259 9.83679 9.84732 Alpha virt. eigenvalues -- 9.85332 9.88019 9.88493 9.89128 9.90435 Alpha virt. eigenvalues -- 9.91292 9.93519 9.94860 9.95283 10.12132 Alpha virt. eigenvalues -- 10.12605 10.13108 10.22518 10.22604 10.25980 Alpha virt. eigenvalues -- 10.27818 10.27999 10.32777 10.40843 10.42953 Alpha virt. eigenvalues -- 10.44893 10.46002 10.58298 10.58701 10.62159 Alpha virt. eigenvalues -- 10.62570 10.68576 10.71198 10.78006 11.01351 Alpha virt. eigenvalues -- 11.35733 11.35920 12.09026 12.29636 12.33119 Alpha virt. eigenvalues -- 12.33852 12.35114 12.35555 12.44277 13.29091 Alpha virt. eigenvalues -- 13.36602 13.36868 24.76583 28.76146 29.05413 Alpha virt. eigenvalues -- 29.09803 29.09983 29.14187 29.18874 38.10146 Alpha virt. eigenvalues -- 84.18534 148.14879 148.15324 148.15662 197.46194 Alpha virt. eigenvalues -- 451.22641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929272 0.221910 -0.054614 -0.052056 -0.053942 0.236657 2 C 0.221910 4.664032 0.428855 0.434041 0.426940 -0.068013 3 H -0.054614 0.428855 0.635840 -0.021818 -0.012722 -0.003725 4 H -0.052056 0.434041 -0.021818 0.632892 -0.022354 0.003022 5 H -0.053942 0.426940 -0.012722 -0.022354 0.636791 -0.008259 6 C 0.236657 -0.068013 -0.003725 0.003022 -0.008259 4.636950 7 H -0.053257 0.003895 0.001065 0.006655 -0.000453 0.436870 8 H -0.052148 -0.005438 0.002825 0.001127 -0.000022 0.422788 9 H -0.055646 -0.009657 -0.000584 -0.000353 -0.000900 0.422818 10 C 0.237833 -0.070161 -0.008777 0.003033 -0.003731 -0.072651 11 H -0.051590 -0.005128 -0.000054 0.001189 0.002824 -0.008369 12 H -0.053150 0.003703 -0.000493 0.006790 0.001016 0.004066 13 H -0.055664 -0.010261 -0.000954 -0.000362 -0.000637 -0.004538 14 H 0.086210 -0.009808 0.003032 -0.002613 0.003103 -0.009353 15 S -0.050824 0.012164 0.001503 -0.000361 0.001485 0.004089 16 H 0.004382 -0.001070 0.000010 -0.000100 0.000014 0.000170 7 8 9 10 11 12 1 N -0.053257 -0.052148 -0.055646 0.237833 -0.051590 -0.053150 2 C 0.003895 -0.005438 -0.009657 -0.070161 -0.005128 0.003703 3 H 0.001065 0.002825 -0.000584 -0.008777 -0.000054 -0.000493 4 H 0.006655 0.001127 -0.000353 0.003033 0.001189 0.006790 5 H -0.000453 -0.000022 -0.000900 -0.003731 0.002824 0.001016 6 C 0.436870 0.422788 0.422818 -0.072651 -0.008369 0.004066 7 H 0.609873 -0.024011 -0.021189 0.004265 -0.000236 0.007902 8 H -0.024011 0.632725 -0.008362 -0.008249 -0.000927 -0.000250 9 H -0.021189 -0.008362 0.648075 -0.004701 -0.000032 0.001857 10 C 0.004265 -0.008249 -0.004701 4.638475 0.421738 0.437133 11 H -0.000236 -0.000927 -0.000032 0.421738 0.633394 -0.024199 12 H 0.007902 -0.000250 0.001857 0.437133 -0.024199 0.610144 13 H 0.001935 -0.000016 0.001352 0.423544 -0.008115 -0.020815 14 H -0.001683 0.002861 0.001223 -0.008945 0.002930 -0.001600 15 S -0.000124 0.001828 -0.000538 0.003989 0.001763 -0.000144 16 H 0.000067 0.000019 -0.000234 0.000190 0.000026 0.000071 13 14 15 16 1 N -0.055664 0.086210 -0.050824 0.004382 2 C -0.010261 -0.009808 0.012164 -0.001070 3 H -0.000954 0.003032 0.001503 0.000010 4 H -0.000362 -0.002613 -0.000361 -0.000100 5 H -0.000637 0.003103 0.001485 0.000014 6 C -0.004538 -0.009353 0.004089 0.000170 7 H 0.001935 -0.001683 -0.000124 0.000067 8 H -0.000016 0.002861 0.001828 0.000019 9 H 0.001352 0.001223 -0.000538 -0.000234 10 C 0.423544 -0.008945 0.003989 0.000190 11 H -0.008115 0.002930 0.001763 0.000026 12 H -0.020815 -0.001600 -0.000144 0.000071 13 H 0.647774 0.001252 -0.000558 -0.000217 14 H 0.001252 0.496175 0.294047 -0.003659 15 S -0.000558 0.294047 15.658408 0.343837 16 H -0.000217 -0.003659 0.343837 0.600181 Mulliken charges: 1 1 N -0.183375 2 C -0.016007 3 H 0.030611 4 H 0.011268 5 H 0.030848 6 C 0.007479 7 H 0.028427 8 H 0.035250 9 H 0.026872 10 C 0.007013 11 H 0.034787 12 H 0.027970 13 H 0.026281 14 H 0.146828 15 S -0.270565 16 H 0.056314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183375 2 C 0.056720 6 C 0.098027 10 C 0.096050 15 S -0.067423 APT charges: 1 1 N -0.730223 2 C 0.320273 3 H -0.008358 4 H -0.080932 5 H -0.009491 6 C 0.325950 7 H -0.083849 8 H -0.007603 9 H -0.013364 10 C 0.325162 11 H -0.008206 12 H -0.083616 13 H -0.012831 14 H 0.361698 15 S -0.326765 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730223 2 C 0.221492 6 C 0.221134 10 C 0.220508 15 S 0.067088 Electronic spatial extent (au): = 929.4599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6735 Y= -0.8315 Z= -0.0057 Tot= 2.7999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8850 YY= -39.8778 ZZ= -43.0010 XY= -2.7119 XZ= 0.0274 YZ= -0.0087 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6304 YY= 3.3768 ZZ= 0.2536 XY= -2.7119 XZ= 0.0274 YZ= -0.0087 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1559 YYY= -1.7387 ZZZ= -0.0142 XYY= 1.6766 XXY= -8.2629 XXZ= -0.0690 XZZ= -6.1632 YZZ= 0.0039 YYZ= -0.0038 XYZ= 0.0532 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8349 YYYY= -220.3646 ZZZZ= -219.9083 XXXY= -48.2659 XXXZ= 0.1078 YYYX= -27.0190 YYYZ= -0.0463 ZZZX= 0.0305 ZZZY= 0.0343 XXYY= -179.4375 XXZZ= -198.1622 YYZZ= -74.1357 XXYZ= -0.1126 YYXZ= 0.0033 ZZXY= -8.6322 N-N= 2.356415572045D+02 E-N=-1.825770955825D+03 KE= 5.723939171024D+02 Exact polarizability: 90.692 0.787 74.234 0.022 -0.028 75.398 Approx polarizability: 117.867 -0.313 106.406 0.052 -0.046 103.033 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000082 -0.000000418 -0.000978174 2 6 -0.000002934 0.000002421 -0.000636463 3 1 -0.000596778 0.000321995 0.000057376 4 1 0.000002008 -0.000001055 0.000888676 5 1 0.000597588 -0.000322652 0.000061281 6 6 -0.000164839 -0.000329654 -0.000049469 7 1 -0.000010471 0.000376301 0.000219069 8 1 -0.000248909 -0.000131734 0.000178769 9 1 0.000336058 0.000119202 -0.000043093 10 6 0.000163775 0.000328081 -0.000050627 11 1 0.000248897 0.000130919 0.000179100 12 1 0.000011461 -0.000375790 0.000219461 13 1 -0.000335821 -0.000117663 -0.000043262 14 1 0.000000110 0.000000028 -0.000005031 15 16 -0.000000184 0.000000117 -0.000001428 16 1 0.000000120 -0.000000098 0.000003814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000978174 RMS 0.000296306 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 31 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6783810894 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6672989955 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.42D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.91D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000170 0.000027 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016575651 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.65937744D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.91D+01 2.60D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 5.98D+00 6.29D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.75D-01 8.44D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.35D-04 4.48D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.47D-06 2.34D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.47D-09 9.68D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.57D-12 3.44D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.81D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 79.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83029 -14.33089 -10.20035 -10.20035 -10.20034 Alpha occ. eigenvalues -- -7.91301 -5.87585 -5.87275 -5.86806 -0.93914 Alpha occ. eigenvalues -- -0.72110 -0.72099 -0.71689 -0.60675 -0.48876 Alpha occ. eigenvalues -- -0.48334 -0.48308 -0.41878 -0.40956 -0.40905 Alpha occ. eigenvalues -- -0.38463 -0.37897 -0.37887 -0.34652 -0.24330 Alpha occ. eigenvalues -- -0.23619 Alpha virt. eigenvalues -- -0.01286 0.01023 0.01505 0.01706 0.03130 Alpha virt. eigenvalues -- 0.04154 0.04405 0.04816 0.05453 0.05925 Alpha virt. eigenvalues -- 0.06222 0.08303 0.08853 0.08940 0.10146 Alpha virt. eigenvalues -- 0.10619 0.10827 0.11470 0.12252 0.12475 Alpha virt. eigenvalues -- 0.13898 0.14107 0.16262 0.16641 0.16936 Alpha virt. eigenvalues -- 0.17494 0.18318 0.19540 0.19632 0.19759 Alpha virt. eigenvalues -- 0.19832 0.20383 0.20980 0.22007 0.22763 Alpha virt. eigenvalues -- 0.23269 0.24277 0.24862 0.25263 0.25616 Alpha virt. eigenvalues -- 0.26204 0.26535 0.26624 0.26640 0.27243 Alpha virt. eigenvalues -- 0.28095 0.28651 0.28734 0.28764 0.29506 Alpha virt. eigenvalues -- 0.29693 0.30089 0.31202 0.32443 0.32918 Alpha virt. eigenvalues -- 0.33407 0.33626 0.34363 0.34400 0.35685 Alpha virt. eigenvalues -- 0.35797 0.36496 0.36869 0.37178 0.37346 Alpha virt. eigenvalues -- 0.38217 0.38883 0.38890 0.40231 0.41338 Alpha virt. eigenvalues -- 0.42191 0.43002 0.43049 0.44230 0.44653 Alpha virt. eigenvalues -- 0.44818 0.46082 0.46109 0.47103 0.47626 Alpha virt. eigenvalues -- 0.48059 0.48700 0.49207 0.49896 0.49901 Alpha virt. eigenvalues -- 0.50951 0.52664 0.53951 0.54660 0.55562 Alpha virt. eigenvalues -- 0.55802 0.56309 0.56865 0.57616 0.58201 Alpha virt. eigenvalues -- 0.59789 0.59883 0.60209 0.61209 0.63778 Alpha virt. eigenvalues -- 0.64437 0.64655 0.65134 0.67448 0.67550 Alpha virt. eigenvalues -- 0.67945 0.73414 0.73687 0.74576 0.75068 Alpha virt. eigenvalues -- 0.76790 0.78307 0.78704 0.79420 0.81254 Alpha virt. eigenvalues -- 0.81877 0.82939 0.83223 0.84266 0.87181 Alpha virt. eigenvalues -- 0.87741 0.88229 0.88363 0.88922 0.91447 Alpha virt. eigenvalues -- 0.92770 0.93352 0.93363 0.96503 0.97368 Alpha virt. eigenvalues -- 0.99257 0.99317 1.00778 1.01084 1.02739 Alpha virt. eigenvalues -- 1.03035 1.04004 1.04670 1.04815 1.05966 Alpha virt. eigenvalues -- 1.06645 1.08852 1.09471 1.09850 1.10525 Alpha virt. eigenvalues -- 1.11219 1.12301 1.12971 1.13013 1.14233 Alpha virt. eigenvalues -- 1.15984 1.16137 1.17716 1.18736 1.19106 Alpha virt. eigenvalues -- 1.21169 1.23691 1.23785 1.24769 1.24810 Alpha virt. eigenvalues -- 1.25471 1.26053 1.26502 1.29959 1.31660 Alpha virt. eigenvalues -- 1.32245 1.32264 1.32916 1.36157 1.37615 Alpha virt. eigenvalues -- 1.37928 1.38339 1.40519 1.42135 1.44187 Alpha virt. eigenvalues -- 1.44316 1.45680 1.45851 1.47260 1.47945 Alpha virt. eigenvalues -- 1.49446 1.49831 1.50265 1.56918 1.57558 Alpha virt. eigenvalues -- 1.58794 1.60002 1.61063 1.61393 1.65516 Alpha virt. eigenvalues -- 1.66342 1.67653 1.73416 1.75786 1.80098 Alpha virt. eigenvalues -- 1.80422 1.83693 1.84215 1.84515 1.88783 Alpha virt. eigenvalues -- 1.89369 1.89844 1.95023 1.98685 1.99065 Alpha virt. eigenvalues -- 2.00191 2.03443 2.04082 2.04300 2.05724 Alpha virt. eigenvalues -- 2.06768 2.07811 2.09531 2.09922 2.13891 Alpha virt. eigenvalues -- 2.14791 2.14997 2.16230 2.16620 2.17018 Alpha virt. eigenvalues -- 2.17881 2.20393 2.20863 2.22412 2.23636 Alpha virt. eigenvalues -- 2.24277 2.26038 2.26235 2.27554 2.29426 Alpha virt. eigenvalues -- 2.30141 2.31780 2.33510 2.34076 2.34496 Alpha virt. eigenvalues -- 2.37187 2.37924 2.38618 2.40597 2.42896 Alpha virt. eigenvalues -- 2.44056 2.47517 2.48475 2.51304 2.52803 Alpha virt. eigenvalues -- 2.52838 2.54451 2.54627 2.55202 2.56170 Alpha virt. eigenvalues -- 2.56735 2.57456 2.58655 2.60887 2.62273 Alpha virt. eigenvalues -- 2.66699 2.68380 2.68481 2.69489 2.70225 Alpha virt. eigenvalues -- 2.70533 2.71186 2.71289 2.73837 2.76921 Alpha virt. eigenvalues -- 2.77671 2.79560 2.81122 2.82248 2.83596 Alpha virt. eigenvalues -- 2.84563 2.87727 2.87816 2.87984 2.90050 Alpha virt. eigenvalues -- 2.90131 2.91963 2.92580 2.93017 2.94315 Alpha virt. eigenvalues -- 2.95734 2.96211 2.96573 2.99044 2.99499 Alpha virt. eigenvalues -- 3.01127 3.01608 3.02028 3.02785 3.04360 Alpha virt. eigenvalues -- 3.05456 3.06726 3.06986 3.07514 3.09676 Alpha virt. eigenvalues -- 3.12614 3.15662 3.16821 3.17935 3.18308 Alpha virt. eigenvalues -- 3.19594 3.20834 3.24789 3.25093 3.26786 Alpha virt. eigenvalues -- 3.27767 3.30950 3.31597 3.32630 3.33121 Alpha virt. eigenvalues -- 3.33178 3.35271 3.36202 3.38712 3.40090 Alpha virt. eigenvalues -- 3.40436 3.41740 3.44933 3.45170 3.46282 Alpha virt. eigenvalues -- 3.47061 3.49780 3.50220 3.55170 3.55177 Alpha virt. eigenvalues -- 3.55487 3.55722 3.58267 3.58990 3.62353 Alpha virt. eigenvalues -- 3.62679 3.66610 3.67216 3.67486 3.69615 Alpha virt. eigenvalues -- 3.74987 3.75232 3.76464 3.76771 3.81297 Alpha virt. eigenvalues -- 3.81777 3.82202 3.90683 3.90985 3.91045 Alpha virt. eigenvalues -- 3.95296 3.95841 3.96571 3.97036 3.98027 Alpha virt. eigenvalues -- 3.99943 4.01549 4.03067 4.03778 4.07653 Alpha virt. eigenvalues -- 4.08864 4.09013 4.14063 4.14200 4.21293 Alpha virt. eigenvalues -- 4.21995 4.24954 4.25817 4.29601 4.37595 Alpha virt. eigenvalues -- 4.42436 4.44607 4.48060 4.48659 4.53643 Alpha virt. eigenvalues -- 4.60939 4.81717 4.83102 4.90586 5.10922 Alpha virt. eigenvalues -- 5.11311 5.15659 5.18517 5.28563 5.28769 Alpha virt. eigenvalues -- 5.46285 5.46557 5.52517 5.52620 5.57505 Alpha virt. eigenvalues -- 5.58683 5.69147 5.69313 5.72566 5.73130 Alpha virt. eigenvalues -- 5.76972 5.77472 5.77891 5.77914 5.79766 Alpha virt. eigenvalues -- 5.81819 5.82375 5.83446 5.83603 5.84073 Alpha virt. eigenvalues -- 5.85824 5.87620 5.90537 5.90777 5.90783 Alpha virt. eigenvalues -- 5.92888 5.92997 5.93344 5.94370 5.95082 Alpha virt. eigenvalues -- 5.99755 5.99868 6.05363 6.05766 6.06075 Alpha virt. eigenvalues -- 6.06584 6.06655 6.13540 6.14396 6.17476 Alpha virt. eigenvalues -- 6.21692 6.23150 6.23797 6.23823 6.26392 Alpha virt. eigenvalues -- 6.26982 6.28035 6.30274 6.30565 6.32320 Alpha virt. eigenvalues -- 6.33669 6.35462 6.35596 6.36752 6.38189 Alpha virt. eigenvalues -- 6.38716 6.39219 6.43604 6.46020 6.46670 Alpha virt. eigenvalues -- 6.47765 6.48271 6.50214 6.51090 6.52844 Alpha virt. eigenvalues -- 6.55437 6.56212 6.60220 6.64609 6.65354 Alpha virt. eigenvalues -- 6.68631 6.68807 6.69620 6.70431 6.75446 Alpha virt. eigenvalues -- 6.75627 6.76721 6.80103 6.80531 6.82749 Alpha virt. eigenvalues -- 6.83108 6.85091 6.87523 6.88099 6.94499 Alpha virt. eigenvalues -- 7.00786 7.01256 7.02110 7.05899 7.06126 Alpha virt. eigenvalues -- 7.08619 7.16563 7.17744 7.22159 7.24663 Alpha virt. eigenvalues -- 7.25938 7.36551 7.37225 7.37446 7.38125 Alpha virt. eigenvalues -- 7.39755 7.40236 7.40269 7.42354 7.43565 Alpha virt. eigenvalues -- 7.43946 7.48340 7.48555 7.48632 7.49868 Alpha virt. eigenvalues -- 7.50124 7.50429 7.50528 7.57246 7.57343 Alpha virt. eigenvalues -- 7.63396 7.66438 7.66681 7.68749 7.72634 Alpha virt. eigenvalues -- 7.73463 7.73981 7.75646 7.78260 7.80070 Alpha virt. eigenvalues -- 7.80354 7.81640 7.82496 7.84954 7.85990 Alpha virt. eigenvalues -- 7.86150 7.95491 7.96403 7.97043 7.98848 Alpha virt. eigenvalues -- 7.99066 7.99394 8.02058 8.03663 8.04218 Alpha virt. eigenvalues -- 8.05425 8.05836 8.07810 8.09452 8.13493 Alpha virt. eigenvalues -- 8.13530 8.14435 8.14683 8.17309 8.18774 Alpha virt. eigenvalues -- 8.19262 8.19364 8.22263 8.22833 8.23667 Alpha virt. eigenvalues -- 8.23738 8.27121 8.33819 8.36400 8.36570 Alpha virt. eigenvalues -- 8.38832 8.39658 8.40329 8.41300 8.41794 Alpha virt. eigenvalues -- 8.44943 8.45728 8.48038 8.48331 8.49383 Alpha virt. eigenvalues -- 8.49649 8.51462 8.51815 8.52137 8.52811 Alpha virt. eigenvalues -- 8.54336 8.57936 8.58868 8.58875 8.60524 Alpha virt. eigenvalues -- 8.60592 8.63802 8.66949 8.67613 8.71216 Alpha virt. eigenvalues -- 8.73395 8.79315 8.85511 8.85810 8.87758 Alpha virt. eigenvalues -- 8.89627 8.89802 8.91377 8.91401 8.92012 Alpha virt. eigenvalues -- 8.93805 8.96772 8.98160 8.98445 9.00804 Alpha virt. eigenvalues -- 9.01873 9.03773 9.05526 9.06081 9.07402 Alpha virt. eigenvalues -- 9.08916 9.13387 9.13566 9.13685 9.16692 Alpha virt. eigenvalues -- 9.17065 9.23444 9.31587 9.42907 9.43523 Alpha virt. eigenvalues -- 9.48836 9.67474 9.72817 9.73479 9.76718 Alpha virt. eigenvalues -- 9.79348 9.79457 9.81258 9.83617 9.84634 Alpha virt. eigenvalues -- 9.85268 9.88309 9.88572 9.88616 9.90375 Alpha virt. eigenvalues -- 9.91084 9.93294 9.94849 9.95199 10.12068 Alpha virt. eigenvalues -- 10.12551 10.13046 10.22529 10.22583 10.25904 Alpha virt. eigenvalues -- 10.27793 10.27841 10.32733 10.41775 10.44377 Alpha virt. eigenvalues -- 10.44860 10.46393 10.58274 10.58627 10.62293 Alpha virt. eigenvalues -- 10.62377 10.68590 10.74222 10.77978 11.01238 Alpha virt. eigenvalues -- 11.35815 11.35867 12.09036 12.29563 12.33034 Alpha virt. eigenvalues -- 12.33869 12.35083 12.35521 12.44194 13.29029 Alpha virt. eigenvalues -- 13.36521 13.36788 24.77165 28.76159 29.05433 Alpha virt. eigenvalues -- 29.09765 29.09941 29.14286 29.19430 38.10109 Alpha virt. eigenvalues -- 84.19075 148.14827 148.15272 148.15610 197.46142 Alpha virt. eigenvalues -- 451.23620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.931346 0.222410 -0.054339 -0.052065 -0.054339 0.237644 2 C 0.222410 4.663626 0.427815 0.434064 0.427815 -0.069092 3 H -0.054339 0.427815 0.636705 -0.022123 -0.012732 -0.003709 4 H -0.052065 0.434064 -0.022123 0.632934 -0.022123 0.003016 5 H -0.054339 0.427815 -0.012732 -0.022123 0.636705 -0.008503 6 C 0.237644 -0.069092 -0.003709 0.003016 -0.008503 4.637192 7 H -0.053214 0.003768 0.001042 0.006716 -0.000474 0.437002 8 H -0.051921 -0.005279 0.002839 0.001152 -0.000032 0.422196 9 H -0.055714 -0.009967 -0.000608 -0.000364 -0.000926 0.423114 10 C 0.237644 -0.069092 -0.008503 0.003016 -0.003709 -0.072626 11 H -0.051921 -0.005279 -0.000032 0.001152 0.002839 -0.008295 12 H -0.053214 0.003768 -0.000474 0.006716 0.001042 0.004178 13 H -0.055714 -0.009967 -0.000926 -0.000364 -0.000608 -0.004600 14 H 0.084563 -0.009348 0.003002 -0.002492 0.003002 -0.008837 15 S -0.049597 0.012030 0.001465 -0.000366 0.001465 0.004001 16 H 0.004431 -0.001057 0.000014 -0.000100 0.000014 0.000199 7 8 9 10 11 12 1 N -0.053214 -0.051921 -0.055714 0.237644 -0.051921 -0.053214 2 C 0.003768 -0.005279 -0.009967 -0.069092 -0.005279 0.003768 3 H 0.001042 0.002839 -0.000608 -0.008503 -0.000032 -0.000474 4 H 0.006716 0.001152 -0.000364 0.003016 0.001152 0.006716 5 H -0.000474 -0.000032 -0.000926 -0.003709 0.002839 0.001042 6 C 0.437002 0.422196 0.423114 -0.072626 -0.008295 0.004178 7 H 0.610053 -0.024107 -0.021023 0.004178 -0.000244 0.007909 8 H -0.024107 0.633351 -0.008269 -0.008295 -0.000926 -0.000244 9 H -0.021023 -0.008269 0.648206 -0.004600 -0.000022 0.001894 10 C 0.004178 -0.008295 -0.004600 4.637192 0.422196 0.437002 11 H -0.000244 -0.000926 -0.000022 0.422196 0.633351 -0.024107 12 H 0.007909 -0.000244 0.001894 0.437002 -0.024107 0.610053 13 H 0.001894 -0.000022 0.001361 0.423115 -0.008269 -0.021023 14 H -0.001588 0.002839 0.001255 -0.008837 0.002839 -0.001588 15 S -0.000130 0.001776 -0.000542 0.004001 0.001776 -0.000130 16 H 0.000069 0.000022 -0.000225 0.000199 0.000022 0.000069 13 14 15 16 1 N -0.055714 0.084563 -0.049597 0.004431 2 C -0.009967 -0.009348 0.012030 -0.001057 3 H -0.000926 0.003002 0.001465 0.000014 4 H -0.000364 -0.002492 -0.000366 -0.000100 5 H -0.000608 0.003002 0.001465 0.000014 6 C -0.004600 -0.008837 0.004001 0.000199 7 H 0.001894 -0.001588 -0.000130 0.000069 8 H -0.000022 0.002839 0.001776 0.000022 9 H 0.001361 0.001255 -0.000542 -0.000225 10 C 0.423115 -0.008837 0.004001 0.000199 11 H -0.008269 0.002839 0.001776 0.000022 12 H -0.021023 -0.001588 -0.000130 0.000069 13 H 0.648206 0.001255 -0.000542 -0.000225 14 H 0.001255 0.496461 0.294948 -0.004327 15 S -0.000542 0.294948 15.652667 0.344151 16 H -0.000225 -0.004327 0.344151 0.600025 Mulliken charges: 1 1 N -0.185998 2 C -0.016214 3 H 0.030566 4 H 0.011231 5 H 0.030565 6 C 0.007121 7 H 0.028151 8 H 0.034922 9 H 0.026431 10 C 0.007121 11 H 0.034922 12 H 0.028151 13 H 0.026431 14 H 0.146853 15 S -0.266973 16 H 0.056721 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.185998 2 C 0.056148 6 C 0.096624 10 C 0.096624 15 S -0.063398 APT charges: 1 1 N -0.727677 2 C 0.321213 3 H -0.009232 4 H -0.081245 5 H -0.009232 6 C 0.326476 7 H -0.084000 8 H -0.008207 9 H -0.013368 10 C 0.326476 11 H -0.008207 12 H -0.084000 13 H -0.013368 14 H 0.352256 15 S -0.320616 16 H 0.032730 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.727677 2 C 0.221505 6 C 0.220901 10 C 0.220901 15 S 0.064370 Electronic spatial extent (au): = 929.4146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6232 Y= -0.8296 Z= 0.0000 Tot= 2.7513 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8261 YY= -39.8841 ZZ= -43.0047 XY= -2.7136 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5878 YY= 3.3542 ZZ= 0.2336 XY= -2.7136 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.7411 YYY= -1.7482 ZZZ= 0.0000 XYY= 1.7517 XXY= -8.2655 XXZ= 0.0000 XZZ= -6.0801 YZZ= 0.0188 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.0840 YYYY= -220.4642 ZZZZ= -219.9941 XXXY= -48.2891 XXXZ= 0.0000 YYYX= -27.0116 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.4288 XXZZ= -198.1332 YYZZ= -74.1684 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6514 N-N= 2.356672989955D+02 E-N=-1.825832743144D+03 KE= 5.724038865558D+02 Exact polarizability: 90.124 0.751 74.223 0.000 0.000 75.372 Approx polarizability: 117.108 -0.392 106.351 0.000 0.000 102.990 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000119709 -0.000018196 0.000000000 2 6 -0.000031700 -0.000137199 0.000000000 3 1 -0.000035350 0.000002598 -0.000023389 4 1 0.000088366 0.000045475 0.000000000 5 1 -0.000035350 0.000002598 0.000023388 6 6 -0.000047486 0.000069577 -0.000118160 7 1 0.000085256 -0.000022139 0.000038835 8 1 -0.000032653 -0.000021873 -0.000009380 9 1 -0.000030038 0.000019990 0.000012716 10 6 -0.000047486 0.000069577 0.000118160 11 1 -0.000032653 -0.000021873 0.000009380 12 1 0.000085256 -0.000022139 -0.000038835 13 1 -0.000030038 0.000019990 -0.000012716 14 1 -0.003892044 -0.000527004 0.000000000 15 16 0.004030149 0.000605022 0.000000000 16 1 0.000045479 -0.000064405 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004030149 RMS 0.000818471 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 32 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6280029910 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6169085705 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.89D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= -0.000170 -0.000027 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016577258 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0029 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.70841755D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 7.06D+01 2.63D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.03D+00 6.49D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.79D-01 8.74D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.67D-04 4.68D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.55D-06 2.40D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.70D-09 9.67D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.69D-12 3.39D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.97D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.82997 -14.33231 -10.20091 -10.20091 -10.20088 Alpha occ. eigenvalues -- -7.91233 -5.87518 -5.87212 -5.86741 -0.94022 Alpha occ. eigenvalues -- -0.72183 -0.72176 -0.71384 -0.60756 -0.48966 Alpha occ. eigenvalues -- -0.48414 -0.48388 -0.41617 -0.41026 -0.40946 Alpha occ. eigenvalues -- -0.38521 -0.37967 -0.37957 -0.34528 -0.24211 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- -0.01289 0.01030 0.01497 0.01689 0.03144 Alpha virt. eigenvalues -- 0.04159 0.04408 0.04784 0.05412 0.05907 Alpha virt. eigenvalues -- 0.06212 0.08300 0.08841 0.08920 0.10046 Alpha virt. eigenvalues -- 0.10609 0.10796 0.11453 0.12233 0.12451 Alpha virt. eigenvalues -- 0.13907 0.14111 0.16271 0.16637 0.16932 Alpha virt. eigenvalues -- 0.17498 0.18309 0.19543 0.19599 0.19748 Alpha virt. eigenvalues -- 0.19822 0.20393 0.20963 0.21973 0.22768 Alpha virt. eigenvalues -- 0.23192 0.24270 0.24859 0.25252 0.25604 Alpha virt. eigenvalues -- 0.26183 0.26515 0.26598 0.26621 0.27272 Alpha virt. eigenvalues -- 0.28076 0.28637 0.28721 0.28751 0.29524 Alpha virt. eigenvalues -- 0.29683 0.30070 0.31222 0.32422 0.32919 Alpha virt. eigenvalues -- 0.33393 0.33625 0.34355 0.34393 0.35676 Alpha virt. eigenvalues -- 0.35800 0.36487 0.36864 0.37171 0.37333 Alpha virt. eigenvalues -- 0.38224 0.38894 0.38897 0.40235 0.41350 Alpha virt. eigenvalues -- 0.42176 0.42974 0.43019 0.44176 0.44654 Alpha virt. eigenvalues -- 0.44784 0.46068 0.46095 0.47086 0.47605 Alpha virt. eigenvalues -- 0.48040 0.48686 0.49189 0.49872 0.49878 Alpha virt. eigenvalues -- 0.50977 0.52620 0.53909 0.54614 0.55570 Alpha virt. eigenvalues -- 0.55758 0.56275 0.56876 0.57586 0.58182 Alpha virt. eigenvalues -- 0.59747 0.59838 0.60195 0.61192 0.63751 Alpha virt. eigenvalues -- 0.64400 0.64623 0.65106 0.67448 0.67599 Alpha virt. eigenvalues -- 0.67964 0.73407 0.73641 0.74524 0.75002 Alpha virt. eigenvalues -- 0.76876 0.78230 0.78665 0.79475 0.81212 Alpha virt. eigenvalues -- 0.81923 0.82902 0.83204 0.84270 0.87203 Alpha virt. eigenvalues -- 0.87681 0.88207 0.88312 0.88883 0.91525 Alpha virt. eigenvalues -- 0.92785 0.93317 0.93388 0.96473 0.97402 Alpha virt. eigenvalues -- 0.99199 0.99295 1.00720 1.01098 1.02721 Alpha virt. eigenvalues -- 1.03017 1.03963 1.04646 1.04840 1.05908 Alpha virt. eigenvalues -- 1.06589 1.08929 1.09445 1.09844 1.10480 Alpha virt. eigenvalues -- 1.11206 1.12302 1.12865 1.12975 1.14217 Alpha virt. eigenvalues -- 1.15943 1.16113 1.17697 1.18752 1.19137 Alpha virt. eigenvalues -- 1.21216 1.23543 1.23712 1.24675 1.24797 Alpha virt. eigenvalues -- 1.25442 1.26039 1.26766 1.29923 1.31688 Alpha virt. eigenvalues -- 1.32268 1.32301 1.32915 1.36156 1.37551 Alpha virt. eigenvalues -- 1.37895 1.38333 1.40607 1.42114 1.44169 Alpha virt. eigenvalues -- 1.44282 1.45708 1.45827 1.47257 1.47944 Alpha virt. eigenvalues -- 1.49360 1.49856 1.50223 1.56886 1.57501 Alpha virt. eigenvalues -- 1.58755 1.59924 1.60901 1.61343 1.65521 Alpha virt. eigenvalues -- 1.66123 1.67964 1.73380 1.75778 1.80032 Alpha virt. eigenvalues -- 1.80371 1.83647 1.84144 1.84449 1.88719 Alpha virt. eigenvalues -- 1.89326 1.89814 1.94966 1.98626 1.99034 Alpha virt. eigenvalues -- 2.00167 2.03417 2.04040 2.04250 2.05683 Alpha virt. eigenvalues -- 2.06749 2.07766 2.09421 2.09930 2.13850 Alpha virt. eigenvalues -- 2.14749 2.14931 2.16209 2.16530 2.17014 Alpha virt. eigenvalues -- 2.17812 2.20423 2.20786 2.22301 2.23532 Alpha virt. eigenvalues -- 2.24135 2.25989 2.26054 2.27401 2.29399 Alpha virt. eigenvalues -- 2.29914 2.31678 2.33480 2.34067 2.34407 Alpha virt. eigenvalues -- 2.37135 2.37900 2.38527 2.40525 2.42926 Alpha virt. eigenvalues -- 2.44000 2.47441 2.48390 2.51331 2.52795 Alpha virt. eigenvalues -- 2.52856 2.54389 2.54599 2.55232 2.56093 Alpha virt. eigenvalues -- 2.56761 2.57446 2.58703 2.61077 2.62215 Alpha virt. eigenvalues -- 2.66759 2.68320 2.68328 2.69191 2.70234 Alpha virt. eigenvalues -- 2.70588 2.71152 2.71261 2.73718 2.76909 Alpha virt. eigenvalues -- 2.77790 2.79537 2.81071 2.82329 2.83594 Alpha virt. eigenvalues -- 2.84399 2.87754 2.87768 2.87959 2.90072 Alpha virt. eigenvalues -- 2.90103 2.91916 2.92637 2.93130 2.94298 Alpha virt. eigenvalues -- 2.95723 2.96183 2.96553 2.99058 2.99385 Alpha virt. eigenvalues -- 3.01081 3.01514 3.02032 3.02811 3.04341 Alpha virt. eigenvalues -- 3.05429 3.06659 3.06922 3.07504 3.09974 Alpha virt. eigenvalues -- 3.12791 3.15526 3.16691 3.17691 3.18567 Alpha virt. eigenvalues -- 3.19393 3.20288 3.24604 3.25159 3.26682 Alpha virt. eigenvalues -- 3.27790 3.30983 3.31562 3.32635 3.33055 Alpha virt. eigenvalues -- 3.33092 3.35217 3.36268 3.38701 3.40111 Alpha virt. eigenvalues -- 3.40380 3.41855 3.44901 3.45125 3.46219 Alpha virt. eigenvalues -- 3.47217 3.49670 3.50222 3.55111 3.55129 Alpha virt. eigenvalues -- 3.55436 3.55674 3.58289 3.58967 3.62509 Alpha virt. eigenvalues -- 3.62786 3.66577 3.67425 3.67477 3.69636 Alpha virt. eigenvalues -- 3.74965 3.75084 3.76396 3.76760 3.81342 Alpha virt. eigenvalues -- 3.81705 3.82194 3.90708 3.90995 3.91063 Alpha virt. eigenvalues -- 3.95193 3.95858 3.96553 3.97030 3.97989 Alpha virt. eigenvalues -- 3.99933 4.01639 4.03000 4.03809 4.07494 Alpha virt. eigenvalues -- 4.09061 4.09286 4.14032 4.14135 4.20768 Alpha virt. eigenvalues -- 4.20859 4.24893 4.25759 4.29324 4.36771 Alpha virt. eigenvalues -- 4.42541 4.43684 4.48026 4.48593 4.53569 Alpha virt. eigenvalues -- 4.60053 4.81664 4.83095 4.90577 5.10883 Alpha virt. eigenvalues -- 5.11280 5.15607 5.18462 5.28531 5.28741 Alpha virt. eigenvalues -- 5.46249 5.46514 5.52470 5.52559 5.57459 Alpha virt. eigenvalues -- 5.58839 5.69110 5.69268 5.72496 5.73107 Alpha virt. eigenvalues -- 5.76899 5.77379 5.77845 5.77870 5.79385 Alpha virt. eigenvalues -- 5.81866 5.82323 5.83412 5.83585 5.84069 Alpha virt. eigenvalues -- 5.85757 5.87453 5.90510 5.90738 5.90796 Alpha virt. eigenvalues -- 5.92843 5.93012 5.93290 5.94352 5.95068 Alpha virt. eigenvalues -- 5.99748 5.99865 6.05179 6.05726 6.06087 Alpha virt. eigenvalues -- 6.06535 6.06679 6.13165 6.14309 6.17022 Alpha virt. eigenvalues -- 6.20883 6.23064 6.23741 6.23786 6.26427 Alpha virt. eigenvalues -- 6.27027 6.27993 6.30323 6.30662 6.32299 Alpha virt. eigenvalues -- 6.33491 6.35496 6.35626 6.36742 6.38203 Alpha virt. eigenvalues -- 6.38669 6.39184 6.43010 6.45906 6.46654 Alpha virt. eigenvalues -- 6.47467 6.47624 6.50205 6.51085 6.51906 Alpha virt. eigenvalues -- 6.55371 6.55481 6.59404 6.64602 6.65285 Alpha virt. eigenvalues -- 6.68585 6.68749 6.69587 6.70311 6.74394 Alpha virt. eigenvalues -- 6.75435 6.76618 6.79948 6.80526 6.82711 Alpha virt. eigenvalues -- 6.83072 6.85160 6.87536 6.88064 6.93970 Alpha virt. eigenvalues -- 6.99029 7.01184 7.01690 7.05574 7.06094 Alpha virt. eigenvalues -- 7.08624 7.16515 7.17209 7.22015 7.24349 Alpha virt. eigenvalues -- 7.25500 7.36584 7.36984 7.37371 7.38068 Alpha virt. eigenvalues -- 7.39808 7.40116 7.40265 7.42453 7.43588 Alpha virt. eigenvalues -- 7.43983 7.48384 7.48568 7.48649 7.49876 Alpha virt. eigenvalues -- 7.50144 7.50422 7.50556 7.57284 7.57358 Alpha virt. eigenvalues -- 7.63416 7.66394 7.66608 7.68741 7.72612 Alpha virt. eigenvalues -- 7.73402 7.73928 7.75570 7.78251 7.80056 Alpha virt. eigenvalues -- 7.80319 7.81531 7.82429 7.85055 7.86100 Alpha virt. eigenvalues -- 7.86188 7.95225 7.96299 7.97046 7.98561 Alpha virt. eigenvalues -- 7.98588 7.99487 8.02040 8.03179 8.04160 Alpha virt. eigenvalues -- 8.05417 8.05720 8.07835 8.09316 8.13471 Alpha virt. eigenvalues -- 8.13564 8.14033 8.14636 8.16813 8.18600 Alpha virt. eigenvalues -- 8.19295 8.19338 8.22011 8.22254 8.23657 Alpha virt. eigenvalues -- 8.23826 8.26764 8.33776 8.36446 8.36636 Alpha virt. eigenvalues -- 8.39047 8.39624 8.40294 8.41367 8.41853 Alpha virt. eigenvalues -- 8.44994 8.45773 8.48036 8.48486 8.49513 Alpha virt. eigenvalues -- 8.49658 8.51428 8.51798 8.52202 8.52784 Alpha virt. eigenvalues -- 8.54309 8.58038 8.58898 8.58991 8.60578 Alpha virt. eigenvalues -- 8.60628 8.63790 8.67009 8.67708 8.70876 Alpha virt. eigenvalues -- 8.73530 8.79640 8.85636 8.85875 8.87985 Alpha virt. eigenvalues -- 8.89352 8.89838 8.90088 8.91745 8.91804 Alpha virt. eigenvalues -- 8.93558 8.96745 8.98170 8.98254 9.00539 Alpha virt. eigenvalues -- 9.01998 9.03655 9.05619 9.06128 9.07401 Alpha virt. eigenvalues -- 9.08954 9.13341 9.13560 9.13589 9.16694 Alpha virt. eigenvalues -- 9.17077 9.23170 9.31583 9.42973 9.43556 Alpha virt. eigenvalues -- 9.48848 9.67940 9.72988 9.73496 9.77276 Alpha virt. eigenvalues -- 9.79391 9.79505 9.81273 9.84061 9.84702 Alpha virt. eigenvalues -- 9.85450 9.88454 9.88734 9.88791 9.90471 Alpha virt. eigenvalues -- 9.91174 9.93698 9.94858 9.95361 10.12181 Alpha virt. eigenvalues -- 10.12624 10.13146 10.22560 10.22592 10.26062 Alpha virt. eigenvalues -- 10.27979 10.27992 10.32791 10.37952 10.42738 Alpha virt. eigenvalues -- 10.44912 10.45935 10.58359 10.58746 10.62341 Alpha virt. eigenvalues -- 10.62469 10.68542 10.68806 10.78045 11.01476 Alpha virt. eigenvalues -- 11.35774 11.35842 12.09016 12.29734 12.33200 Alpha virt. eigenvalues -- 12.33795 12.35142 12.35591 12.44363 13.29165 Alpha virt. eigenvalues -- 13.36689 13.36969 24.75994 28.76132 29.05396 Alpha virt. eigenvalues -- 29.09841 29.10029 29.14093 29.18405 38.10177 Alpha virt. eigenvalues -- 84.17989 148.14941 148.15371 148.15716 197.46238 Alpha virt. eigenvalues -- 451.21658 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.927130 0.221443 -0.054213 -0.052059 -0.054213 0.236842 2 C 0.221443 4.664371 0.427973 0.434020 0.427973 -0.069051 3 H -0.054213 0.427973 0.635900 -0.022045 -0.012718 -0.003746 4 H -0.052059 0.434020 -0.022045 0.632815 -0.022045 0.003040 5 H -0.054213 0.427973 -0.012718 -0.022045 0.635900 -0.008524 6 C 0.236842 -0.069051 -0.003746 0.003040 -0.008524 4.638232 7 H -0.053187 0.003835 0.001041 0.006728 -0.000471 0.436994 8 H -0.051811 -0.005285 0.002810 0.001166 -0.000043 0.422335 9 H -0.055596 -0.009945 -0.000614 -0.000351 -0.000928 0.423249 10 C 0.236842 -0.069051 -0.008524 0.003040 -0.003746 -0.072684 11 H -0.051811 -0.005285 -0.000043 0.001166 0.002810 -0.008322 12 H -0.053187 0.003835 -0.000471 0.006728 0.001041 0.004152 13 H -0.055596 -0.009945 -0.000928 -0.000351 -0.000614 -0.004636 14 H 0.087857 -0.010293 0.003132 -0.002736 0.003132 -0.009484 15 S -0.052074 0.012288 0.001523 -0.000357 0.001523 0.004071 16 H 0.004331 -0.001083 0.000010 -0.000100 0.000010 0.000161 7 8 9 10 11 12 1 N -0.053187 -0.051811 -0.055596 0.236842 -0.051811 -0.053187 2 C 0.003835 -0.005285 -0.009945 -0.069051 -0.005285 0.003835 3 H 0.001041 0.002810 -0.000614 -0.008524 -0.000043 -0.000471 4 H 0.006728 0.001166 -0.000351 0.003040 0.001166 0.006728 5 H -0.000471 -0.000043 -0.000928 -0.003746 0.002810 0.001041 6 C 0.436994 0.422335 0.423249 -0.072684 -0.008322 0.004152 7 H 0.609954 -0.024104 -0.020982 0.004152 -0.000242 0.007895 8 H -0.024104 0.632750 -0.008214 -0.008322 -0.000929 -0.000242 9 H -0.020982 -0.008214 0.647626 -0.004636 -0.000025 0.001899 10 C 0.004152 -0.008322 -0.004636 4.638232 0.422335 0.436994 11 H -0.000242 -0.000929 -0.000025 0.422335 0.632750 -0.024104 12 H 0.007895 -0.000242 0.001899 0.436994 -0.024104 0.609954 13 H 0.001899 -0.000025 0.001346 0.423249 -0.008214 -0.020982 14 H -0.001697 0.002951 0.001218 -0.009484 0.002951 -0.001697 15 S -0.000139 0.001816 -0.000554 0.004071 0.001816 -0.000139 16 H 0.000069 0.000022 -0.000226 0.000161 0.000022 0.000069 13 14 15 16 1 N -0.055596 0.087857 -0.052074 0.004331 2 C -0.009945 -0.010293 0.012288 -0.001083 3 H -0.000928 0.003132 0.001523 0.000010 4 H -0.000351 -0.002736 -0.000357 -0.000100 5 H -0.000614 0.003132 0.001523 0.000010 6 C -0.004636 -0.009484 0.004071 0.000161 7 H 0.001899 -0.001697 -0.000139 0.000069 8 H -0.000025 0.002951 0.001816 0.000022 9 H 0.001346 0.001218 -0.000554 -0.000226 10 C 0.423249 -0.009484 0.004071 0.000161 11 H -0.008214 0.002951 0.001816 0.000022 12 H -0.020982 -0.001697 -0.000139 0.000069 13 H 0.647626 0.001218 -0.000554 -0.000226 14 H 0.001218 0.496178 0.293102 -0.003005 15 S -0.000554 0.293102 15.664270 0.343545 16 H -0.000226 -0.003005 0.343545 0.600341 Mulliken charges: 1 1 N -0.180698 2 C -0.015800 3 H 0.030914 4 H 0.011342 5 H 0.030914 6 C 0.007370 7 H 0.028256 8 H 0.035127 9 H 0.026735 10 C 0.007370 11 H 0.035127 12 H 0.028256 13 H 0.026735 14 H 0.146658 15 S -0.274209 16 H 0.055900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.180698 2 C 0.057371 6 C 0.097489 10 C 0.097489 15 S -0.071650 APT charges: 1 1 N -0.732785 2 C 0.319326 3 H -0.008617 4 H -0.080614 5 H -0.008617 6 C 0.324617 7 H -0.083457 8 H -0.007596 9 H -0.012823 10 C 0.324617 11 H -0.007596 12 H -0.083457 13 H -0.012823 14 H 0.371234 15 S -0.332986 16 H 0.031574 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.732785 2 C 0.221478 6 C 0.220743 10 C 0.220743 15 S 0.069821 Electronic spatial extent (au): = 929.5054 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7253 Y= -0.8335 Z= 0.0000 Tot= 2.8499 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9452 YY= -39.8709 ZZ= -42.9967 XY= -2.7103 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6743 YY= 3.4000 ZZ= 0.2743 XY= -2.7103 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.5840 YYY= -1.7286 ZZZ= 0.0000 XYY= 1.5998 XXY= -8.2606 XXZ= 0.0000 XZZ= -6.2479 YZZ= -0.0113 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -883.6033 YYYY= -220.2602 ZZZZ= -219.8187 XXXY= -48.2453 XXXZ= 0.0000 YYYX= -27.0271 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.4463 XXZZ= -198.1913 YYZZ= -74.1016 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6126 N-N= 2.356169085705D+02 E-N=-1.825711619846D+03 KE= 5.723844243863D+02 Exact polarizability: 91.264 0.824 74.245 0.000 0.000 75.423 Approx polarizability: 118.637 -0.232 106.459 0.000 0.000 103.076 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000127788 0.000018543 0.000000000 2 6 0.000031361 0.000140845 0.000000000 3 1 0.000035466 -0.000003039 0.000022961 4 1 -0.000087654 -0.000046524 0.000000000 5 1 0.000035466 -0.000003039 -0.000022961 6 6 0.000047574 -0.000071353 0.000121336 7 1 -0.000084294 0.000022629 -0.000039790 8 1 0.000032739 0.000021682 0.000008760 9 1 0.000030119 -0.000019293 -0.000012864 10 6 0.000047574 -0.000071353 -0.000121336 11 1 0.000032739 0.000021682 -0.000008760 12 1 -0.000084294 0.000022629 0.000039790 13 1 0.000030119 -0.000019293 0.000012864 14 1 0.003641288 0.000494098 0.000000000 15 16 -0.003791605 -0.000572441 0.000000000 16 1 -0.000044386 0.000064226 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003791605 RMS 0.000768288 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 32 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.7044742074 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6933862077 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.91D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= -0.000038 0.000170 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000029 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016563070 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68816443D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.65D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 5.86D+00 6.40D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.72D-01 8.62D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.35D-04 4.63D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.48D-06 2.36D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.50D-09 9.83D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.49D-12 3.40D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.71D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.82944 -14.33161 -10.20064 -10.20064 -10.20061 Alpha occ. eigenvalues -- -7.91220 -5.87502 -5.87195 -5.86727 -0.93969 Alpha occ. eigenvalues -- -0.72148 -0.72138 -0.71641 -0.60717 -0.48928 Alpha occ. eigenvalues -- -0.48375 -0.48349 -0.41830 -0.40992 -0.40934 Alpha occ. eigenvalues -- -0.38493 -0.37933 -0.37923 -0.34600 -0.24275 Alpha occ. eigenvalues -- -0.23659 Alpha virt. eigenvalues -- -0.01268 0.01066 0.01513 0.01697 0.03190 Alpha virt. eigenvalues -- 0.04157 0.04407 0.04818 0.05433 0.05919 Alpha virt. eigenvalues -- 0.06218 0.08309 0.08846 0.08935 0.10106 Alpha virt. eigenvalues -- 0.10618 0.10812 0.11463 0.12243 0.12489 Alpha virt. eigenvalues -- 0.13901 0.14115 0.16272 0.16663 0.16936 Alpha virt. eigenvalues -- 0.17507 0.18317 0.19548 0.19616 0.19759 Alpha virt. eigenvalues -- 0.19829 0.20389 0.20973 0.21984 0.22774 Alpha virt. eigenvalues -- 0.23242 0.24282 0.24864 0.25269 0.25616 Alpha virt. eigenvalues -- 0.26195 0.26529 0.26618 0.26634 0.27267 Alpha virt. eigenvalues -- 0.28097 0.28650 0.28737 0.28758 0.29514 Alpha virt. eigenvalues -- 0.29693 0.30080 0.31229 0.32435 0.32927 Alpha virt. eigenvalues -- 0.33400 0.33631 0.34357 0.34393 0.35679 Alpha virt. eigenvalues -- 0.35801 0.36499 0.36863 0.37175 0.37346 Alpha virt. eigenvalues -- 0.38231 0.38891 0.38897 0.40233 0.41371 Alpha virt. eigenvalues -- 0.42183 0.42986 0.43043 0.44198 0.44654 Alpha virt. eigenvalues -- 0.44800 0.46075 0.46100 0.47114 0.47618 Alpha virt. eigenvalues -- 0.48049 0.48699 0.49218 0.49886 0.49892 Alpha virt. eigenvalues -- 0.51003 0.52672 0.53930 0.54636 0.55576 Alpha virt. eigenvalues -- 0.55779 0.56286 0.56926 0.57600 0.58221 Alpha virt. eigenvalues -- 0.59774 0.59860 0.60211 0.61225 0.63764 Alpha virt. eigenvalues -- 0.64458 0.64640 0.65120 0.67452 0.67579 Alpha virt. eigenvalues -- 0.67973 0.73417 0.73664 0.74550 0.75034 Alpha virt. eigenvalues -- 0.76804 0.78262 0.78690 0.79469 0.81232 Alpha virt. eigenvalues -- 0.82072 0.82926 0.83245 0.84307 0.87212 Alpha virt. eigenvalues -- 0.87710 0.88228 0.88337 0.88907 0.91461 Alpha virt. eigenvalues -- 0.92777 0.93335 0.93387 0.96513 0.97451 Alpha virt. eigenvalues -- 0.99217 0.99306 1.00747 1.01208 1.02729 Alpha virt. eigenvalues -- 1.03064 1.04012 1.04663 1.04827 1.05937 Alpha virt. eigenvalues -- 1.06630 1.08885 1.09445 1.09812 1.10512 Alpha virt. eigenvalues -- 1.11207 1.12312 1.12921 1.12997 1.14220 Alpha virt. eigenvalues -- 1.15972 1.16124 1.17722 1.18746 1.19112 Alpha virt. eigenvalues -- 1.21463 1.23618 1.23749 1.24720 1.24816 Alpha virt. eigenvalues -- 1.25498 1.26067 1.26635 1.29951 1.31700 Alpha virt. eigenvalues -- 1.32256 1.32383 1.32935 1.36156 1.37583 Alpha virt. eigenvalues -- 1.37912 1.38340 1.40578 1.42129 1.44176 Alpha virt. eigenvalues -- 1.44298 1.45721 1.45839 1.47260 1.47953 Alpha virt. eigenvalues -- 1.49401 1.49854 1.50235 1.56903 1.57550 Alpha virt. eigenvalues -- 1.58786 1.59965 1.60976 1.61377 1.65534 Alpha virt. eigenvalues -- 1.66232 1.67799 1.73479 1.75864 1.80064 Alpha virt. eigenvalues -- 1.80408 1.83707 1.84180 1.84486 1.88755 Alpha virt. eigenvalues -- 1.89413 1.89863 1.94998 1.98654 1.99064 Alpha virt. eigenvalues -- 2.00220 2.03475 2.04061 2.04275 2.05824 Alpha virt. eigenvalues -- 2.06787 2.07796 2.09590 2.10018 2.13907 Alpha virt. eigenvalues -- 2.14800 2.14979 2.16259 2.16592 2.17143 Alpha virt. eigenvalues -- 2.17857 2.20455 2.20846 2.22372 2.23635 Alpha virt. eigenvalues -- 2.24231 2.26054 2.26183 2.27550 2.29468 Alpha virt. eigenvalues -- 2.30034 2.31815 2.33532 2.34202 2.34520 Alpha virt. eigenvalues -- 2.37210 2.37917 2.38594 2.40566 2.43168 Alpha virt. eigenvalues -- 2.44034 2.47586 2.48467 2.51317 2.52824 Alpha virt. eigenvalues -- 2.52879 2.54420 2.54636 2.55336 2.56133 Alpha virt. eigenvalues -- 2.56860 2.57485 2.58792 2.60992 2.62539 Alpha virt. eigenvalues -- 2.66726 2.68375 2.68398 2.69347 2.70378 Alpha virt. eigenvalues -- 2.71109 2.71183 2.71273 2.73913 2.76976 Alpha virt. eigenvalues -- 2.77771 2.79507 2.81073 2.82232 2.83668 Alpha virt. eigenvalues -- 2.84492 2.87744 2.87771 2.87967 2.90073 Alpha virt. eigenvalues -- 2.90080 2.91970 2.92610 2.93069 2.94345 Alpha virt. eigenvalues -- 2.95698 2.96196 2.96563 2.99062 2.99479 Alpha virt. eigenvalues -- 3.01106 3.01557 3.02030 3.02832 3.04355 Alpha virt. eigenvalues -- 3.05456 3.06727 3.06994 3.07513 3.09811 Alpha virt. eigenvalues -- 3.12912 3.15595 3.16782 3.18054 3.18639 Alpha virt. eigenvalues -- 3.19550 3.20636 3.24742 3.25316 3.26748 Alpha virt. eigenvalues -- 3.27784 3.31212 3.31629 3.32637 3.33126 Alpha virt. eigenvalues -- 3.33168 3.35366 3.36286 3.38748 3.40132 Alpha virt. eigenvalues -- 3.40433 3.41856 3.44917 3.45194 3.46260 Alpha virt. eigenvalues -- 3.47313 3.49701 3.50290 3.55149 3.55197 Alpha virt. eigenvalues -- 3.55463 3.55726 3.58334 3.58969 3.62499 Alpha virt. eigenvalues -- 3.62720 3.66594 3.67338 3.67446 3.69672 Alpha virt. eigenvalues -- 3.74979 3.75163 3.76429 3.76784 3.81360 Alpha virt. eigenvalues -- 3.81783 3.82200 3.90745 3.90996 3.91057 Alpha virt. eigenvalues -- 3.95503 3.95853 3.96568 3.97115 3.98014 Alpha virt. eigenvalues -- 3.99939 4.01701 4.03072 4.03801 4.08193 Alpha virt. eigenvalues -- 4.09167 4.10676 4.14082 4.14262 4.21063 Alpha virt. eigenvalues -- 4.21405 4.24924 4.25789 4.29818 4.37157 Alpha virt. eigenvalues -- 4.43741 4.44429 4.48045 4.48650 4.53606 Alpha virt. eigenvalues -- 4.60597 4.81691 4.83113 4.90582 5.10902 Alpha virt. eigenvalues -- 5.11297 5.15633 5.18490 5.28547 5.28757 Alpha virt. eigenvalues -- 5.46268 5.46536 5.52492 5.52588 5.57482 Alpha virt. eigenvalues -- 5.58765 5.69129 5.69289 5.72532 5.73119 Alpha virt. eigenvalues -- 5.76935 5.77433 5.77867 5.77894 5.79590 Alpha virt. eigenvalues -- 5.81985 5.82353 5.83432 5.83600 5.84168 Alpha virt. eigenvalues -- 5.85897 5.87767 5.90525 5.90764 5.90798 Alpha virt. eigenvalues -- 5.92868 5.93026 5.93319 5.94361 5.95081 Alpha virt. eigenvalues -- 5.99753 5.99876 6.05334 6.05756 6.06084 Alpha virt. eigenvalues -- 6.06572 6.06671 6.13516 6.14380 6.17579 Alpha virt. eigenvalues -- 6.21615 6.23112 6.23780 6.23803 6.26418 Alpha virt. eigenvalues -- 6.27107 6.28298 6.30308 6.30710 6.32310 Alpha virt. eigenvalues -- 6.33605 6.35485 6.35650 6.36750 6.38257 Alpha virt. eigenvalues -- 6.38694 6.39248 6.43340 6.46034 6.46681 Alpha virt. eigenvalues -- 6.48358 6.48500 6.50914 6.51673 6.52899 Alpha virt. eigenvalues -- 6.55421 6.56109 6.61443 6.64654 6.65471 Alpha virt. eigenvalues -- 6.68609 6.68780 6.69611 6.70399 6.75175 Alpha virt. eigenvalues -- 6.75455 6.76700 6.80026 6.80529 6.82730 Alpha virt. eigenvalues -- 6.83098 6.86401 6.87865 6.88340 6.95121 Alpha virt. eigenvalues -- 7.00057 7.01223 7.01881 7.05762 7.06119 Alpha virt. eigenvalues -- 7.08673 7.16539 7.17513 7.22252 7.24504 Alpha virt. eigenvalues -- 7.25930 7.36569 7.37109 7.37410 7.38098 Alpha virt. eigenvalues -- 7.39791 7.40179 7.40276 7.42440 7.43577 Alpha virt. eigenvalues -- 7.43967 7.48361 7.48564 7.48642 7.49873 Alpha virt. eigenvalues -- 7.50135 7.50446 7.50539 7.57266 7.57351 Alpha virt. eigenvalues -- 7.63404 7.66425 7.66645 7.68747 7.72624 Alpha virt. eigenvalues -- 7.73433 7.73955 7.75601 7.78256 7.80063 Alpha virt. eigenvalues -- 7.80341 7.81586 7.82464 7.85020 7.86046 Alpha virt. eigenvalues -- 7.86170 7.95366 7.96370 7.97247 7.98756 Alpha virt. eigenvalues -- 7.99119 7.99492 8.02475 8.03468 8.04324 Alpha virt. eigenvalues -- 8.05790 8.06593 8.07841 8.09460 8.13522 Alpha virt. eigenvalues -- 8.13571 8.14619 8.14660 8.17070 8.18859 Alpha virt. eigenvalues -- 8.19312 8.19323 8.22262 8.22779 8.23658 Alpha virt. eigenvalues -- 8.24000 8.27403 8.33808 8.36446 8.36605 Alpha virt. eigenvalues -- 8.38930 8.39641 8.40360 8.41339 8.41829 Alpha virt. eigenvalues -- 8.44970 8.45751 8.48039 8.48419 8.49469 Alpha virt. eigenvalues -- 8.49658 8.51459 8.51813 8.52367 8.52805 Alpha virt. eigenvalues -- 8.54324 8.58000 8.58920 8.58942 8.60557 Alpha virt. eigenvalues -- 8.60660 8.63984 8.66987 8.67468 8.71168 Alpha virt. eigenvalues -- 8.73103 8.79495 8.85605 8.87199 8.87817 Alpha virt. eigenvalues -- 8.89599 8.89813 8.90654 8.91794 8.91862 Alpha virt. eigenvalues -- 8.94355 8.96769 8.98167 8.98826 9.00688 Alpha virt. eigenvalues -- 9.01934 9.03952 9.05543 9.06240 9.07404 Alpha virt. eigenvalues -- 9.08895 9.13366 9.13563 9.13640 9.16693 Alpha virt. eigenvalues -- 9.17063 9.23421 9.31586 9.42939 9.43542 Alpha virt. eigenvalues -- 9.48859 9.67746 9.72912 9.73485 9.77008 Alpha virt. eigenvalues -- 9.79372 9.79483 9.81267 9.83856 9.84669 Alpha virt. eigenvalues -- 9.85351 9.88383 9.88658 9.88705 9.90425 Alpha virt. eigenvalues -- 9.91131 9.93504 9.94853 9.95274 10.12125 Alpha virt. eigenvalues -- 10.12594 10.13095 10.22545 10.22588 10.25986 Alpha virt. eigenvalues -- 10.27888 10.27923 10.32765 10.41701 10.44005 Alpha virt. eigenvalues -- 10.44889 10.46430 10.58319 10.58688 10.62361 Alpha virt. eigenvalues -- 10.62427 10.68567 10.75836 10.78014 11.01385 Alpha virt. eigenvalues -- 11.35794 11.35854 12.09019 12.29649 12.33119 Alpha virt. eigenvalues -- 12.33831 12.35111 12.35549 12.44277 13.29101 Alpha virt. eigenvalues -- 13.36608 13.36884 24.77150 28.76236 29.05421 Alpha virt. eigenvalues -- 29.09804 29.10004 29.14980 29.19227 38.10148 Alpha virt. eigenvalues -- 84.19085 148.14885 148.15323 148.15666 197.46196 Alpha virt. eigenvalues -- 451.23596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929342 0.221918 -0.054264 -0.052064 -0.054264 0.237138 2 C 0.221918 4.663918 0.427898 0.434021 0.427898 -0.069044 3 H -0.054264 0.427898 0.636295 -0.022059 -0.012722 -0.003736 4 H -0.052064 0.434021 -0.022059 0.632847 -0.022059 0.003042 5 H -0.054264 0.427898 -0.012722 -0.022059 0.636295 -0.008523 6 C 0.237138 -0.069044 -0.003736 0.003042 -0.008523 4.637722 7 H -0.053196 0.003819 0.001046 0.006727 -0.000473 0.437003 8 H -0.051895 -0.005287 0.002823 0.001156 -0.000040 0.422282 9 H -0.055703 -0.009961 -0.000612 -0.000356 -0.000928 0.423170 10 C 0.237138 -0.069044 -0.008523 0.003042 -0.003736 -0.072647 11 H -0.051895 -0.005287 -0.000040 0.001156 0.002823 -0.008309 12 H -0.053196 0.003819 -0.000473 0.006727 0.001046 0.004159 13 H -0.055703 -0.009961 -0.000928 -0.000356 -0.000612 -0.004612 14 H 0.086105 -0.009936 0.003067 -0.002630 0.003067 -0.009179 15 S -0.050863 0.012082 0.001483 -0.000367 0.001483 0.004026 16 H 0.004527 -0.001070 0.000013 -0.000103 0.000013 0.000194 7 8 9 10 11 12 1 N -0.053196 -0.051895 -0.055703 0.237138 -0.051895 -0.053196 2 C 0.003819 -0.005287 -0.009961 -0.069044 -0.005287 0.003819 3 H 0.001046 0.002823 -0.000612 -0.008523 -0.000040 -0.000473 4 H 0.006727 0.001156 -0.000356 0.003042 0.001156 0.006727 5 H -0.000473 -0.000040 -0.000928 -0.003736 0.002823 0.001046 6 C 0.437003 0.422282 0.423170 -0.072647 -0.008309 0.004159 7 H 0.609966 -0.024121 -0.020990 0.004159 -0.000245 0.007898 8 H -0.024121 0.633054 -0.008226 -0.008309 -0.000927 -0.000245 9 H -0.020990 -0.008226 0.647975 -0.004612 -0.000024 0.001898 10 C 0.004159 -0.008309 -0.004612 4.637722 0.422282 0.437003 11 H -0.000245 -0.000927 -0.000024 0.422282 0.633054 -0.024121 12 H 0.007898 -0.000245 0.001898 0.437003 -0.024121 0.609966 13 H 0.001898 -0.000024 0.001352 0.423170 -0.008226 -0.020990 14 H -0.001642 0.002892 0.001224 -0.009179 0.002892 -0.001642 15 S -0.000134 0.001789 -0.000538 0.004026 0.001789 -0.000134 16 H 0.000070 0.000030 -0.000225 0.000194 0.000030 0.000070 13 14 15 16 1 N -0.055703 0.086105 -0.050863 0.004527 2 C -0.009961 -0.009936 0.012082 -0.001070 3 H -0.000928 0.003067 0.001483 0.000013 4 H -0.000356 -0.002630 -0.000367 -0.000103 5 H -0.000612 0.003067 0.001483 0.000013 6 C -0.004612 -0.009179 0.004026 0.000194 7 H 0.001898 -0.001642 -0.000134 0.000070 8 H -0.000024 0.002892 0.001789 0.000030 9 H 0.001352 0.001224 -0.000538 -0.000225 10 C 0.423170 -0.009179 0.004026 0.000194 11 H -0.008226 0.002892 0.001789 0.000030 12 H -0.020990 -0.001642 -0.000134 0.000070 13 H 0.647975 0.001224 -0.000538 -0.000225 14 H 0.001224 0.495397 0.294240 -0.003393 15 S -0.000538 0.294240 15.658871 0.344035 16 H -0.000225 -0.003393 0.344035 0.600165 Mulliken charges: 1 1 N -0.183125 2 C -0.015784 3 H 0.030730 4 H 0.011273 5 H 0.030730 6 C 0.007314 7 H 0.028213 8 H 0.035047 9 H 0.026554 10 C 0.007314 11 H 0.035047 12 H 0.028213 13 H 0.026554 14 H 0.147494 15 S -0.271250 16 H 0.055675 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183125 2 C 0.056950 6 C 0.097128 10 C 0.097128 15 S -0.068081 APT charges: 1 1 N -0.730225 2 C 0.320214 3 H -0.008930 4 H -0.080933 5 H -0.008930 6 C 0.325593 7 H -0.083731 8 H -0.007902 9 H -0.013122 10 C 0.325593 11 H -0.007902 12 H -0.083731 13 H -0.013122 14 H 0.362028 15 S -0.327768 16 H 0.032868 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730225 2 C 0.221421 6 C 0.220838 10 C 0.220838 15 S 0.067127 Electronic spatial extent (au): = 929.3445 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6747 Y= -0.8330 Z= 0.0000 Tot= 2.8015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8752 YY= -39.8832 ZZ= -42.9892 XY= -2.7145 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6260 YY= 3.3660 ZZ= 0.2600 XY= -2.7145 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.0845 YYY= -1.7519 ZZZ= 0.0000 XYY= 1.6543 XXY= -8.2786 XXZ= 0.0000 XZZ= -6.1349 YZZ= -0.0104 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.3715 YYYY= -220.2377 ZZZZ= -219.8838 XXXY= -48.3842 XXXZ= 0.0000 YYYX= -27.0621 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.4680 XXZZ= -198.0727 YYZZ= -74.0984 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6745 N-N= 2.356933862077D+02 E-N=-1.825886286339D+03 KE= 5.724068875243D+02 Exact polarizability: 90.659 0.839 74.062 0.000 0.000 75.376 Approx polarizability: 117.836 -0.243 106.005 0.000 0.000 103.005 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001119 -0.000003514 0.000000000 2 6 0.000003952 0.000000206 0.000000000 3 1 0.000002993 0.000001748 0.000002576 4 1 -0.000005416 -0.000002006 0.000000000 5 1 0.000002993 0.000001748 -0.000002576 6 6 0.000007388 -0.000002776 0.000001052 7 1 -0.000006682 -0.000000544 0.000000340 8 1 0.000000351 0.000000816 0.000000182 9 1 -0.000001145 0.000001169 0.000000002 10 6 0.000007388 -0.000002776 -0.000001052 11 1 0.000000351 0.000000816 -0.000000182 12 1 -0.000006682 -0.000000544 -0.000000340 13 1 -0.000001145 0.000001170 -0.000000002 14 1 0.000075322 0.000070380 0.000000000 15 16 -0.001141684 0.005084012 0.000000000 16 1 0.001060896 -0.005149906 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005149906 RMS 0.001068572 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 33 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6017927776 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.5907040553 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.42D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000038 -0.000170 0.000000 Rot= 1.000000 0.000000 0.000000 0.000029 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016564796 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0029 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68433347D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.57D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.15D+00 6.33D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.82D-01 8.56D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.68D-04 4.54D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.55D-06 2.39D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.68D-09 9.61D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.77D-12 3.45D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 5.08D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83084 -14.33157 -10.20061 -10.20061 -10.20061 Alpha occ. eigenvalues -- -7.91315 -5.87603 -5.87294 -5.86822 -0.93966 Alpha occ. eigenvalues -- -0.72144 -0.72135 -0.71434 -0.60714 -0.48912 Alpha occ. eigenvalues -- -0.48372 -0.48346 -0.41661 -0.40989 -0.40920 Alpha occ. eigenvalues -- -0.38491 -0.37931 -0.37921 -0.34580 -0.24268 Alpha occ. eigenvalues -- -0.23656 Alpha virt. eigenvalues -- -0.01308 0.00980 0.01492 0.01698 0.03086 Alpha virt. eigenvalues -- 0.04156 0.04406 0.04784 0.05433 0.05913 Alpha virt. eigenvalues -- 0.06216 0.08295 0.08847 0.08925 0.10086 Alpha virt. eigenvalues -- 0.10611 0.10811 0.11460 0.12243 0.12438 Alpha virt. eigenvalues -- 0.13905 0.14102 0.16262 0.16615 0.16932 Alpha virt. eigenvalues -- 0.17486 0.18311 0.19537 0.19615 0.19746 Alpha virt. eigenvalues -- 0.19825 0.20387 0.20969 0.21996 0.22756 Alpha virt. eigenvalues -- 0.23219 0.24265 0.24857 0.25246 0.25605 Alpha virt. eigenvalues -- 0.26192 0.26520 0.26604 0.26627 0.27248 Alpha virt. eigenvalues -- 0.28074 0.28638 0.28717 0.28758 0.29516 Alpha virt. eigenvalues -- 0.29683 0.30079 0.31196 0.32431 0.32910 Alpha virt. eigenvalues -- 0.33400 0.33620 0.34361 0.34400 0.35682 Alpha virt. eigenvalues -- 0.35796 0.36484 0.36870 0.37173 0.37333 Alpha virt. eigenvalues -- 0.38208 0.38886 0.38891 0.40233 0.41317 Alpha virt. eigenvalues -- 0.42184 0.42991 0.43025 0.44208 0.44653 Alpha virt. eigenvalues -- 0.44802 0.46075 0.46104 0.47075 0.47614 Alpha virt. eigenvalues -- 0.48050 0.48687 0.49178 0.49881 0.49889 Alpha virt. eigenvalues -- 0.50925 0.52615 0.53930 0.54639 0.55553 Alpha virt. eigenvalues -- 0.55781 0.56298 0.56813 0.57603 0.58164 Alpha virt. eigenvalues -- 0.59762 0.59862 0.60193 0.61176 0.63766 Alpha virt. eigenvalues -- 0.64379 0.64639 0.65121 0.67443 0.67571 Alpha virt. eigenvalues -- 0.67938 0.73406 0.73664 0.74551 0.75036 Alpha virt. eigenvalues -- 0.76862 0.78274 0.78679 0.79425 0.81233 Alpha virt. eigenvalues -- 0.81724 0.82917 0.83178 0.84233 0.87173 Alpha virt. eigenvalues -- 0.87713 0.88209 0.88339 0.88899 0.91510 Alpha virt. eigenvalues -- 0.92777 0.93335 0.93362 0.96463 0.97314 Alpha virt. eigenvalues -- 0.99241 0.99307 1.00747 1.00976 1.02731 Alpha virt. eigenvalues -- 1.02988 1.03957 1.04653 1.04828 1.05937 Alpha virt. eigenvalues -- 1.06605 1.08893 1.09469 1.09884 1.10494 Alpha virt. eigenvalues -- 1.11221 1.12291 1.12916 1.12990 1.14230 Alpha virt. eigenvalues -- 1.15954 1.16126 1.17690 1.18741 1.19125 Alpha virt. eigenvalues -- 1.20929 1.23616 1.23749 1.24722 1.24794 Alpha virt. eigenvalues -- 1.25417 1.26025 1.26629 1.29930 1.31645 Alpha virt. eigenvalues -- 1.32161 1.32276 1.32898 1.36155 1.37585 Alpha virt. eigenvalues -- 1.37912 1.38332 1.40547 1.42120 1.44180 Alpha virt. eigenvalues -- 1.44300 1.45667 1.45840 1.47257 1.47936 Alpha virt. eigenvalues -- 1.49406 1.49835 1.50252 1.56902 1.57510 Alpha virt. eigenvalues -- 1.58764 1.59964 1.60987 1.61359 1.65513 Alpha virt. eigenvalues -- 1.66235 1.67806 1.73310 1.75707 1.80066 Alpha virt. eigenvalues -- 1.80386 1.83632 1.84180 1.84478 1.88747 Alpha virt. eigenvalues -- 1.89273 1.89802 1.94992 1.98657 1.99035 Alpha virt. eigenvalues -- 2.00138 2.03377 2.04061 2.04275 2.05580 Alpha virt. eigenvalues -- 2.06727 2.07782 2.09370 2.09835 2.13835 Alpha virt. eigenvalues -- 2.14742 2.14949 2.16177 2.16562 2.16896 Alpha virt. eigenvalues -- 2.17837 2.20355 2.20803 2.22338 2.23536 Alpha virt. eigenvalues -- 2.24182 2.26037 2.26052 2.27402 2.29351 Alpha virt. eigenvalues -- 2.30020 2.31632 2.33454 2.33961 2.34381 Alpha virt. eigenvalues -- 2.37111 2.37907 2.38549 2.40553 2.42643 Alpha virt. eigenvalues -- 2.44023 2.47364 2.48402 2.51318 2.52780 Alpha virt. eigenvalues -- 2.52810 2.54420 2.54575 2.55104 2.56130 Alpha virt. eigenvalues -- 2.56636 2.57412 2.58558 2.60975 2.61969 Alpha virt. eigenvalues -- 2.66730 2.68319 2.68403 2.69313 2.70040 Alpha virt. eigenvalues -- 2.70084 2.71160 2.71277 2.73637 2.76859 Alpha virt. eigenvalues -- 2.77696 2.79589 2.81115 2.82343 2.83528 Alpha virt. eigenvalues -- 2.84467 2.87748 2.87799 2.87977 2.90072 Alpha virt. eigenvalues -- 2.90126 2.91901 2.92605 2.93074 2.94267 Alpha virt. eigenvalues -- 2.95754 2.96198 2.96563 2.99041 2.99407 Alpha virt. eigenvalues -- 3.01104 3.01565 3.02029 3.02757 3.04348 Alpha virt. eigenvalues -- 3.05430 3.06684 3.06901 3.07505 3.09844 Alpha virt. eigenvalues -- 3.12488 3.15596 3.16721 3.17571 3.18244 Alpha virt. eigenvalues -- 3.19449 3.20460 3.24652 3.24960 3.26712 Alpha virt. eigenvalues -- 3.27773 3.30715 3.31526 3.32630 3.33068 Alpha virt. eigenvalues -- 3.33092 3.35124 3.36186 3.38663 3.40068 Alpha virt. eigenvalues -- 3.40386 3.41740 3.44918 3.45094 3.46242 Alpha virt. eigenvalues -- 3.46976 3.49747 3.50147 3.55085 3.55157 Alpha virt. eigenvalues -- 3.55461 3.55676 3.58219 3.58990 3.62392 Alpha virt. eigenvalues -- 3.62705 3.66601 3.67301 3.67509 3.69579 Alpha virt. eigenvalues -- 3.74975 3.75155 3.76431 3.76756 3.81287 Alpha virt. eigenvalues -- 3.81697 3.82195 3.90636 3.90985 3.91053 Alpha virt. eigenvalues -- 3.94939 3.95845 3.96556 3.96969 3.98004 Alpha virt. eigenvalues -- 3.99939 4.01503 4.02967 4.03798 4.07001 Alpha virt. eigenvalues -- 4.07390 4.08988 4.14017 4.14122 4.21056 Alpha virt. eigenvalues -- 4.21378 4.24925 4.25789 4.29127 4.37173 Alpha virt. eigenvalues -- 4.41237 4.43926 4.48037 4.48599 4.53607 Alpha virt. eigenvalues -- 4.60352 4.81691 4.83085 4.90561 5.10904 Alpha virt. eigenvalues -- 5.11295 5.15634 5.18487 5.28548 5.28754 Alpha virt. eigenvalues -- 5.46268 5.46536 5.52496 5.52591 5.57483 Alpha virt. eigenvalues -- 5.58758 5.69129 5.69294 5.72531 5.73118 Alpha virt. eigenvalues -- 5.76938 5.77425 5.77869 5.77890 5.79562 Alpha virt. eigenvalues -- 5.81698 5.82344 5.83427 5.83590 5.83970 Alpha virt. eigenvalues -- 5.85666 5.87329 5.90522 5.90753 5.90779 Alpha virt. eigenvalues -- 5.92864 5.92983 5.93315 5.94361 5.95068 Alpha virt. eigenvalues -- 5.99752 5.99856 6.05209 6.05740 6.06077 Alpha virt. eigenvalues -- 6.06550 6.06663 6.13175 6.14332 6.16904 Alpha virt. eigenvalues -- 6.20925 6.23107 6.23756 6.23807 6.26399 Alpha virt. eigenvalues -- 6.26903 6.27729 6.30292 6.30522 6.32308 Alpha virt. eigenvalues -- 6.33574 6.35472 6.35571 6.36747 6.38137 Alpha virt. eigenvalues -- 6.38692 6.39153 6.43229 6.45816 6.45879 Alpha virt. eigenvalues -- 6.46724 6.47538 6.49538 6.51030 6.51884 Alpha virt. eigenvalues -- 6.55391 6.55549 6.58485 6.64556 6.65220 Alpha virt. eigenvalues -- 6.68609 6.68780 6.69601 6.70349 6.74888 Alpha virt. eigenvalues -- 6.75426 6.76588 6.80005 6.80528 6.82731 Alpha virt. eigenvalues -- 6.83048 6.83809 6.86920 6.88029 6.93419 Alpha virt. eigenvalues -- 6.99826 7.01224 7.01726 7.05733 7.06098 Alpha virt. eigenvalues -- 7.08574 7.16540 7.17489 7.21955 7.24506 Alpha virt. eigenvalues -- 7.25567 7.36567 7.37096 7.37408 7.38085 Alpha virt. eigenvalues -- 7.39768 7.40177 7.40261 7.42367 7.43575 Alpha virt. eigenvalues -- 7.43962 7.48366 7.48561 7.48637 7.49872 Alpha virt. eigenvalues -- 7.50133 7.50416 7.50546 7.57263 7.57350 Alpha virt. eigenvalues -- 7.63418 7.66407 7.66646 7.68744 7.72618 Alpha virt. eigenvalues -- 7.73434 7.73957 7.75619 7.78256 7.80064 Alpha virt. eigenvalues -- 7.80336 7.81585 7.82460 7.84984 7.86042 Alpha virt. eigenvalues -- 7.86167 7.95369 7.96343 7.96813 7.98456 Alpha virt. eigenvalues -- 7.98680 7.99415 8.01254 8.03352 8.04056 Alpha virt. eigenvalues -- 8.04604 8.05756 8.07809 8.09296 8.13453 Alpha virt. eigenvalues -- 8.13478 8.13824 8.14660 8.17029 8.18490 Alpha virt. eigenvalues -- 8.19293 8.19333 8.22002 8.22257 8.23626 Alpha virt. eigenvalues -- 8.23657 8.26568 8.33790 8.36405 8.36604 Alpha virt. eigenvalues -- 8.38949 8.39643 8.40271 8.41331 8.41820 Alpha virt. eigenvalues -- 8.44967 8.45749 8.48038 8.48395 8.49427 Alpha virt. eigenvalues -- 8.49649 8.51421 8.51803 8.51961 8.52793 Alpha virt. eigenvalues -- 8.54323 8.57973 8.58835 8.58933 8.60545 Alpha virt. eigenvalues -- 8.60555 8.63592 8.66975 8.67828 8.70930 Alpha virt. eigenvalues -- 8.73812 8.79437 8.84631 8.85556 8.87904 Alpha virt. eigenvalues -- 8.89572 8.89828 8.90649 8.91219 8.91863 Alpha virt. eigenvalues -- 8.93171 8.96749 8.98017 8.98164 9.00627 Alpha virt. eigenvalues -- 9.01930 9.03389 9.05603 9.05986 9.07401 Alpha virt. eigenvalues -- 9.08974 9.13366 9.13561 9.13636 9.16692 Alpha virt. eigenvalues -- 9.17077 9.23200 9.31584 9.42941 9.43538 Alpha virt. eigenvalues -- 9.48848 9.67709 9.72900 9.73486 9.76981 Alpha virt. eigenvalues -- 9.79368 9.79480 9.81265 9.83826 9.84666 Alpha virt. eigenvalues -- 9.85345 9.88380 9.88648 9.88700 9.90421 Alpha virt. eigenvalues -- 9.91128 9.93487 9.94854 9.95263 10.12124 Alpha virt. eigenvalues -- 10.12583 10.13097 10.22545 10.22588 10.25978 Alpha virt. eigenvalues -- 10.27883 10.27918 10.32761 10.38394 10.42489 Alpha virt. eigenvalues -- 10.44884 10.45802 10.58314 10.58686 10.62238 Alpha virt. eigenvalues -- 10.62420 10.67458 10.68567 10.78010 11.01326 Alpha virt. eigenvalues -- 11.35797 11.35857 12.09026 12.29646 12.33116 Alpha virt. eigenvalues -- 12.33834 12.35113 12.35561 12.44275 13.29093 Alpha virt. eigenvalues -- 13.36602 13.36875 24.76014 28.76053 29.05408 Alpha virt. eigenvalues -- 29.09803 29.09960 29.13414 29.18605 38.10145 Alpha virt. eigenvalues -- 84.17982 148.14883 148.15321 148.15661 197.46193 Alpha virt. eigenvalues -- 451.21688 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929229 0.221936 -0.054292 -0.052067 -0.054292 0.237353 2 C 0.221936 4.664047 0.427889 0.434070 0.427889 -0.069096 3 H -0.054292 0.427889 0.636322 -0.022112 -0.012725 -0.003719 4 H -0.052067 0.434070 -0.022112 0.632903 -0.022112 0.003015 5 H -0.054292 0.427889 -0.012725 -0.022112 0.636322 -0.008505 6 C 0.237353 -0.069096 -0.003719 0.003015 -0.008505 4.637673 7 H -0.053216 0.003784 0.001036 0.006718 -0.000473 0.437000 8 H -0.051841 -0.005277 0.002827 0.001161 -0.000035 0.422245 9 H -0.055611 -0.009952 -0.000610 -0.000359 -0.000926 0.423194 10 C 0.237353 -0.069096 -0.008505 0.003015 -0.003719 -0.072659 11 H -0.051841 -0.005277 -0.000035 0.001161 0.002827 -0.008309 12 H -0.053216 0.003784 -0.000473 0.006718 0.001036 0.004172 13 H -0.055611 -0.009952 -0.000926 -0.000359 -0.000610 -0.004624 14 H 0.086314 -0.009681 0.003068 -0.002593 0.003068 -0.009123 15 S -0.050783 0.012239 0.001504 -0.000356 0.001504 0.004051 16 H 0.004242 -0.001069 0.000011 -0.000098 0.000011 0.000166 7 8 9 10 11 12 1 N -0.053216 -0.051841 -0.055611 0.237353 -0.051841 -0.053216 2 C 0.003784 -0.005277 -0.009952 -0.069096 -0.005277 0.003784 3 H 0.001036 0.002827 -0.000610 -0.008505 -0.000035 -0.000473 4 H 0.006718 0.001161 -0.000359 0.003015 0.001161 0.006718 5 H -0.000473 -0.000035 -0.000926 -0.003719 0.002827 0.001036 6 C 0.437000 0.422245 0.423194 -0.072659 -0.008309 0.004172 7 H 0.610044 -0.024091 -0.021017 0.004172 -0.000242 0.007905 8 H -0.024091 0.633058 -0.008255 -0.008309 -0.000928 -0.000242 9 H -0.021017 -0.008255 0.647864 -0.004624 -0.000024 0.001895 10 C 0.004172 -0.008309 -0.004624 4.637673 0.422245 0.437000 11 H -0.000242 -0.000928 -0.000024 0.422245 0.633058 -0.024091 12 H 0.007905 -0.000242 0.001895 0.437000 -0.024091 0.610044 13 H 0.001895 -0.000024 0.001356 0.423194 -0.008255 -0.021017 14 H -0.001641 0.002898 0.001250 -0.009123 0.002898 -0.001641 15 S -0.000135 0.001803 -0.000558 0.004051 0.001803 -0.000135 16 H 0.000068 0.000014 -0.000226 0.000166 0.000014 0.000068 13 14 15 16 1 N -0.055611 0.086314 -0.050783 0.004242 2 C -0.009952 -0.009681 0.012239 -0.001069 3 H -0.000926 0.003068 0.001504 0.000011 4 H -0.000359 -0.002593 -0.000356 -0.000098 5 H -0.000610 0.003068 0.001504 0.000011 6 C -0.004624 -0.009123 0.004051 0.000166 7 H 0.001895 -0.001641 -0.000135 0.000068 8 H -0.000024 0.002898 0.001803 0.000014 9 H 0.001356 0.001250 -0.000558 -0.000226 10 C 0.423194 -0.009123 0.004051 0.000166 11 H -0.008255 0.002898 0.001803 0.000014 12 H -0.021017 -0.001641 -0.000135 0.000068 13 H 0.647864 0.001250 -0.000558 -0.000226 14 H 0.001250 0.496925 0.293872 -0.003907 15 S -0.000558 0.293872 15.658041 0.343549 16 H -0.000226 -0.003907 0.343549 0.600286 Mulliken charges: 1 1 N -0.183658 2 C -0.016239 3 H 0.030740 4 H 0.011297 5 H 0.030740 6 C 0.007165 7 H 0.028191 8 H 0.034995 9 H 0.026605 10 C 0.007165 11 H 0.034995 12 H 0.028191 13 H 0.026605 14 H 0.146168 15 S -0.269893 16 H 0.056931 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183658 2 C 0.056539 6 C 0.096956 10 C 0.096956 15 S -0.066794 APT charges: 1 1 N -0.730209 2 C 0.320350 3 H -0.008927 4 H -0.080938 5 H -0.008927 6 C 0.325525 7 H -0.083738 8 H -0.007909 9 H -0.013076 10 C 0.325525 11 H -0.007909 12 H -0.083738 13 H -0.013076 14 H 0.361378 15 S -0.325759 16 H 0.031429 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730209 2 C 0.221558 6 C 0.220802 10 C 0.220802 15 S 0.067047 Electronic spatial extent (au): = 929.5749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6724 Y= -0.8299 Z= 0.0000 Tot= 2.7983 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8946 YY= -39.8721 ZZ= -43.0125 XY= -2.7092 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6349 YY= 3.3876 ZZ= 0.2472 XY= -2.7092 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.2295 YYY= -1.7252 ZZZ= 0.0000 XYY= 1.6991 XXY= -8.2465 XXZ= 0.0000 XZZ= -6.1913 YZZ= 0.0184 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -883.2916 YYYY= -220.4906 ZZZZ= -219.9312 XXXY= -48.1465 XXXZ= 0.0000 YYYX= -26.9763 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.4064 XXZZ= -198.2511 YYZZ= -74.1729 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.5896 N-N= 2.355907040553D+02 E-N=-1.825657876746D+03 KE= 5.723814499031D+02 Exact polarizability: 90.723 0.734 74.407 0.000 0.000 75.418 Approx polarizability: 117.895 -0.384 106.812 0.000 0.000 103.060 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000001444 0.000003213 0.000000000 2 6 -0.000003794 -0.000000524 0.000000000 3 1 -0.000003046 -0.000001745 -0.000002662 4 1 0.000005246 0.000002118 0.000000000 5 1 -0.000003046 -0.000001745 0.000002662 6 6 -0.000006927 0.000002909 -0.000001269 7 1 0.000006724 0.000000483 -0.000000281 8 1 -0.000000429 -0.000000964 -0.000000274 9 1 0.000001085 -0.000000902 0.000000047 10 6 -0.000006927 0.000002909 0.000001269 11 1 -0.000000429 -0.000000964 0.000000274 12 1 0.000006724 0.000000483 0.000000281 13 1 0.000001085 -0.000000902 -0.000000047 14 1 -0.000075997 -0.000070014 0.000000000 15 16 0.001089694 -0.004818958 0.000000000 16 1 -0.001008520 0.004884603 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004884603 RMS 0.001013423 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 33 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6530514590 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6419630744 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.91D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 -0.000045 Rot= 1.000000 -0.000003 -0.000013 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016555031 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68530741D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.60D-09 9.72D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.63D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.93D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33160 -10.20152 -10.20061 -10.19973 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93968 Alpha occ. eigenvalues -- -0.72183 -0.72101 -0.71536 -0.60716 -0.48922 Alpha occ. eigenvalues -- -0.48379 -0.48342 -0.41747 -0.41018 -0.40897 Alpha occ. eigenvalues -- -0.38492 -0.37932 -0.37922 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23658 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05433 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08301 0.08847 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10614 0.10810 0.11463 0.12243 0.12463 Alpha virt. eigenvalues -- 0.13903 0.14109 0.16267 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17496 0.18314 0.19542 0.19616 0.19752 Alpha virt. eigenvalues -- 0.19827 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23231 0.24273 0.24860 0.25257 0.25610 Alpha virt. eigenvalues -- 0.26186 0.26529 0.26609 0.26635 0.27257 Alpha virt. eigenvalues -- 0.28085 0.28637 0.28725 0.28769 0.29515 Alpha virt. eigenvalues -- 0.29688 0.30080 0.31212 0.32433 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34357 0.34398 0.35680 Alpha virt. eigenvalues -- 0.35799 0.36491 0.36866 0.37175 0.37340 Alpha virt. eigenvalues -- 0.38220 0.38887 0.38896 0.40232 0.41344 Alpha virt. eigenvalues -- 0.42184 0.42989 0.43033 0.44203 0.44654 Alpha virt. eigenvalues -- 0.44801 0.46074 0.46104 0.47095 0.47615 Alpha virt. eigenvalues -- 0.48050 0.48693 0.49199 0.49886 0.49888 Alpha virt. eigenvalues -- 0.50964 0.52642 0.53931 0.54637 0.55566 Alpha virt. eigenvalues -- 0.55780 0.56291 0.56870 0.57601 0.58191 Alpha virt. eigenvalues -- 0.59766 0.59861 0.60203 0.61200 0.63764 Alpha virt. eigenvalues -- 0.64419 0.64637 0.65123 0.67447 0.67571 Alpha virt. eigenvalues -- 0.67961 0.73412 0.73664 0.74551 0.75035 Alpha virt. eigenvalues -- 0.76833 0.78268 0.78685 0.79448 0.81233 Alpha virt. eigenvalues -- 0.81899 0.82920 0.83214 0.84267 0.87191 Alpha virt. eigenvalues -- 0.87710 0.88219 0.88336 0.88904 0.91486 Alpha virt. eigenvalues -- 0.92777 0.93332 0.93378 0.96483 0.97388 Alpha virt. eigenvalues -- 0.99222 0.99312 1.00747 1.01091 1.02728 Alpha virt. eigenvalues -- 1.03026 1.03985 1.04657 1.04827 1.05937 Alpha virt. eigenvalues -- 1.06617 1.08890 1.09455 1.09847 1.10503 Alpha virt. eigenvalues -- 1.11212 1.12302 1.12917 1.12996 1.14226 Alpha virt. eigenvalues -- 1.15962 1.16126 1.17707 1.18743 1.19121 Alpha virt. eigenvalues -- 1.21192 1.23616 1.23749 1.24718 1.24806 Alpha virt. eigenvalues -- 1.25457 1.26047 1.26631 1.29939 1.31674 Alpha virt. eigenvalues -- 1.32254 1.32285 1.32918 1.36156 1.37583 Alpha virt. eigenvalues -- 1.37912 1.38335 1.40559 1.42124 1.44170 Alpha virt. eigenvalues -- 1.44293 1.45687 1.45841 1.47238 1.47957 Alpha virt. eigenvalues -- 1.49396 1.49894 1.50244 1.56902 1.57531 Alpha virt. eigenvalues -- 1.58776 1.59964 1.60976 1.61375 1.65523 Alpha virt. eigenvalues -- 1.66234 1.67802 1.73398 1.75783 1.80064 Alpha virt. eigenvalues -- 1.80398 1.83662 1.84184 1.84488 1.88748 Alpha virt. eigenvalues -- 1.89346 1.89828 1.94995 1.98655 1.99050 Alpha virt. eigenvalues -- 2.00177 2.03429 2.04056 2.04280 2.05701 Alpha virt. eigenvalues -- 2.06760 2.07790 2.09476 2.09926 2.13871 Alpha virt. eigenvalues -- 2.14763 2.14971 2.16189 2.16605 2.17018 Alpha virt. eigenvalues -- 2.17847 2.20405 2.20824 2.22354 2.23580 Alpha virt. eigenvalues -- 2.24211 2.26037 2.26125 2.27475 2.29411 Alpha virt. eigenvalues -- 2.30029 2.31728 2.33495 2.34069 2.34449 Alpha virt. eigenvalues -- 2.37161 2.37896 2.38584 2.40567 2.42910 Alpha virt. eigenvalues -- 2.44028 2.47479 2.48430 2.51316 2.52781 Alpha virt. eigenvalues -- 2.52865 2.54413 2.54621 2.55216 2.56130 Alpha virt. eigenvalues -- 2.56753 2.57447 2.58675 2.60983 2.62243 Alpha virt. eigenvalues -- 2.66728 2.68337 2.68413 2.69337 2.70224 Alpha virt. eigenvalues -- 2.70560 2.71124 2.71322 2.73774 2.76872 Alpha virt. eigenvalues -- 2.77768 2.79547 2.81094 2.82285 2.83595 Alpha virt. eigenvalues -- 2.84478 2.87732 2.87792 2.87974 2.90010 Alpha virt. eigenvalues -- 2.90164 2.91923 2.92615 2.93072 2.94304 Alpha virt. eigenvalues -- 2.95679 2.96220 2.96571 2.99045 2.99466 Alpha virt. eigenvalues -- 3.01066 3.01583 3.02031 3.02799 3.04349 Alpha virt. eigenvalues -- 3.05456 3.06701 3.06953 3.07520 3.09831 Alpha virt. eigenvalues -- 3.12700 3.15594 3.16765 3.17833 3.18435 Alpha virt. eigenvalues -- 3.19495 3.20536 3.24698 3.25121 3.26736 Alpha virt. eigenvalues -- 3.27781 3.30964 3.31533 3.32595 3.33103 Alpha virt. eigenvalues -- 3.33184 3.35247 3.36236 3.38709 3.40094 Alpha virt. eigenvalues -- 3.40408 3.41808 3.44912 3.45150 3.46257 Alpha virt. eigenvalues -- 3.47145 3.49723 3.50215 3.55075 3.55186 Alpha virt. eigenvalues -- 3.55465 3.55721 3.58236 3.59002 3.62459 Alpha virt. eigenvalues -- 3.62749 3.66605 3.67321 3.67482 3.69630 Alpha virt. eigenvalues -- 3.74879 3.75241 3.76431 3.76770 3.81313 Alpha virt. eigenvalues -- 3.81721 3.82241 3.90518 3.90733 3.91384 Alpha virt. eigenvalues -- 3.95204 3.95938 3.96565 3.97101 3.98018 Alpha virt. eigenvalues -- 3.99936 4.01615 4.03037 4.03808 4.07604 Alpha virt. eigenvalues -- 4.09011 4.09068 4.13999 4.14230 4.21059 Alpha virt. eigenvalues -- 4.21393 4.24924 4.25786 4.29463 4.37166 Alpha virt. eigenvalues -- 4.42498 4.44125 4.47953 4.48700 4.53606 Alpha virt. eigenvalues -- 4.60469 4.81681 4.83106 4.90573 5.10899 Alpha virt. eigenvalues -- 5.11297 5.15629 5.18488 5.28463 5.28838 Alpha virt. eigenvalues -- 5.46060 5.46745 5.52475 5.52597 5.57476 Alpha virt. eigenvalues -- 5.58767 5.69089 5.69309 5.72541 5.73116 Alpha virt. eigenvalues -- 5.76857 5.77475 5.77806 5.77978 5.79564 Alpha virt. eigenvalues -- 5.81826 5.82327 5.83425 5.83620 5.84068 Alpha virt. eigenvalues -- 5.85787 5.87535 5.90518 5.90659 5.90886 Alpha virt. eigenvalues -- 5.92735 5.93094 5.93337 5.94368 5.95080 Alpha virt. eigenvalues -- 5.99720 5.99893 6.05257 6.05751 6.06015 Alpha virt. eigenvalues -- 6.06505 6.06770 6.13294 6.14413 6.17244 Alpha virt. eigenvalues -- 6.21268 6.23093 6.23748 6.23812 6.26392 Alpha virt. eigenvalues -- 6.26967 6.27974 6.30257 6.30680 6.32323 Alpha virt. eigenvalues -- 6.33500 6.34873 6.36110 6.36902 6.38225 Alpha virt. eigenvalues -- 6.38683 6.39259 6.43320 6.46060 6.46693 Alpha virt. eigenvalues -- 6.47612 6.47970 6.50211 6.51117 6.52345 Alpha virt. eigenvalues -- 6.55399 6.55832 6.59811 6.64465 6.65442 Alpha virt. eigenvalues -- 6.68541 6.68857 6.69501 6.70505 6.75016 Alpha virt. eigenvalues -- 6.75465 6.76656 6.80045 6.80531 6.82725 Alpha virt. eigenvalues -- 6.83082 6.85129 6.87530 6.88089 6.94228 Alpha virt. eigenvalues -- 6.99945 7.01186 7.01819 7.05681 7.06147 Alpha virt. eigenvalues -- 7.08615 7.16561 7.17499 7.22093 7.24469 Alpha virt. eigenvalues -- 7.25726 7.36406 7.36648 7.37556 7.38120 Alpha virt. eigenvalues -- 7.39687 7.40019 7.40475 7.42492 7.43634 Alpha virt. eigenvalues -- 7.44168 7.48274 7.48468 7.48867 7.49599 Alpha virt. eigenvalues -- 7.50135 7.50486 7.50822 7.57266 7.57377 Alpha virt. eigenvalues -- 7.63413 7.66345 7.66664 7.68774 7.72614 Alpha virt. eigenvalues -- 7.73422 7.73986 7.75609 7.78259 7.80057 Alpha virt. eigenvalues -- 7.80331 7.81592 7.82466 7.84968 7.85867 Alpha virt. eigenvalues -- 7.86394 7.95296 7.96350 7.97043 7.98529 Alpha virt. eigenvalues -- 7.98849 7.99561 8.02042 8.03416 8.04160 Alpha virt. eigenvalues -- 8.05417 8.05780 8.07807 8.09381 8.12997 Alpha virt. eigenvalues -- 8.13790 8.14261 8.14683 8.17081 8.18687 Alpha virt. eigenvalues -- 8.19225 8.19400 8.22118 8.22506 8.23526 Alpha virt. eigenvalues -- 8.24225 8.26938 8.33788 8.36383 8.36634 Alpha virt. eigenvalues -- 8.38941 8.39568 8.40351 8.41338 8.41828 Alpha virt. eigenvalues -- 8.44919 8.45702 8.47992 8.48308 8.49455 Alpha virt. eigenvalues -- 8.49815 8.51438 8.51833 8.52171 8.52815 Alpha virt. eigenvalues -- 8.54390 8.57988 8.58770 8.59039 8.60549 Alpha virt. eigenvalues -- 8.60620 8.63806 8.66976 8.67680 8.71103 Alpha virt. eigenvalues -- 8.73459 8.79470 8.85571 8.85847 8.87841 Alpha virt. eigenvalues -- 8.89275 8.90011 8.90710 8.91555 8.91872 Alpha virt. eigenvalues -- 8.93679 8.96762 8.98146 8.98430 9.00675 Alpha virt. eigenvalues -- 9.01934 9.03661 9.05565 9.06100 9.07444 Alpha virt. eigenvalues -- 9.08929 9.13338 9.13549 9.13686 9.16701 Alpha virt. eigenvalues -- 9.17090 9.23307 9.31609 9.42948 9.43546 Alpha virt. eigenvalues -- 9.48841 9.67664 9.72502 9.73799 9.76899 Alpha virt. eigenvalues -- 9.78538 9.79599 9.81688 9.83483 9.84752 Alpha virt. eigenvalues -- 9.85135 9.87584 9.88505 9.89295 9.90626 Alpha virt. eigenvalues -- 9.91986 9.93540 9.94970 9.95363 10.11245 Alpha virt. eigenvalues -- 10.12760 10.13900 10.22330 10.22735 10.25786 Alpha virt. eigenvalues -- 10.27372 10.28571 10.32810 10.40723 10.42838 Alpha virt. eigenvalues -- 10.44369 10.47033 10.57832 10.59056 10.61328 Alpha virt. eigenvalues -- 10.63409 10.68663 10.71200 10.78177 11.01362 Alpha virt. eigenvalues -- 11.35785 11.35869 12.08860 12.29384 12.33058 Alpha virt. eigenvalues -- 12.33822 12.35106 12.35578 12.44272 13.28321 Alpha virt. eigenvalues -- 13.35300 13.38858 24.76583 28.76146 29.05204 Alpha virt. eigenvalues -- 29.09248 29.10730 29.14203 29.18876 38.10146 Alpha virt. eigenvalues -- 84.18534 148.13788 148.15251 148.16844 197.46195 Alpha virt. eigenvalues -- 451.22642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929229 0.221932 -0.054181 -0.052065 -0.054373 0.238040 2 C 0.221932 4.663980 0.427906 0.434046 0.427878 -0.069196 3 H -0.054181 0.427906 0.636162 -0.022136 -0.012724 -0.003803 4 H -0.052065 0.434046 -0.022136 0.632871 -0.022035 0.002807 5 H -0.054373 0.427878 -0.012724 -0.022035 0.636458 -0.008616 6 C 0.238040 -0.069196 -0.003803 0.002807 -0.008616 4.636391 7 H -0.053126 0.003593 0.000992 0.006675 -0.000480 0.436874 8 H -0.052000 -0.005221 0.002794 0.001145 -0.000055 0.422947 9 H -0.055838 -0.009984 -0.000618 -0.000361 -0.000932 0.423817 10 C 0.236449 -0.068932 -0.008410 0.003251 -0.003652 -0.072645 11 H -0.051739 -0.005348 -0.000020 0.001172 0.002854 -0.008382 12 H -0.053254 0.004007 -0.000465 0.006769 0.001089 0.004167 13 H -0.055480 -0.009929 -0.000922 -0.000355 -0.000604 -0.004745 14 H 0.086207 -0.009806 0.003081 -0.002612 0.003053 -0.009058 15 S -0.050825 0.012163 0.001497 -0.000361 0.001491 0.004026 16 H 0.004382 -0.001070 0.000012 -0.000100 0.000012 0.000174 7 8 9 10 11 12 1 N -0.053126 -0.052000 -0.055838 0.236449 -0.051739 -0.053254 2 C 0.003593 -0.005221 -0.009984 -0.068932 -0.005348 0.004007 3 H 0.000992 0.002794 -0.000618 -0.008410 -0.000020 -0.000465 4 H 0.006675 0.001145 -0.000361 0.003251 0.001172 0.006769 5 H -0.000480 -0.000055 -0.000932 -0.003652 0.002854 0.001089 6 C 0.436874 0.422947 0.423817 -0.072645 -0.008382 0.004167 7 H 0.609744 -0.024202 -0.021069 0.004160 -0.000249 0.007901 8 H -0.024202 0.633109 -0.008367 -0.008232 -0.000927 -0.000237 9 H -0.021069 -0.008367 0.648142 -0.004489 -0.000036 0.001924 10 C 0.004160 -0.008232 -0.004489 4.639140 0.421557 0.437118 11 H -0.000249 -0.000927 -0.000036 0.421557 0.633012 -0.024012 12 H 0.007901 -0.000237 0.001924 0.437118 -0.024012 0.610210 13 H 0.001867 -0.000012 0.001353 0.422529 -0.008107 -0.020941 14 H -0.001633 0.002846 0.001193 -0.009243 0.002946 -0.001649 15 S -0.000144 0.001784 -0.000573 0.004053 0.001807 -0.000125 16 H 0.000070 0.000021 -0.000225 0.000186 0.000023 0.000067 13 14 15 16 1 N -0.055480 0.086207 -0.050825 0.004382 2 C -0.009929 -0.009806 0.012163 -0.001070 3 H -0.000922 0.003081 0.001497 0.000012 4 H -0.000355 -0.002612 -0.000361 -0.000100 5 H -0.000604 0.003053 0.001491 0.000012 6 C -0.004745 -0.009058 0.004026 0.000174 7 H 0.001867 -0.001633 -0.000144 0.000070 8 H -0.000012 0.002846 0.001784 0.000021 9 H 0.001353 0.001193 -0.000573 -0.000225 10 C 0.422529 -0.009243 0.004053 0.000186 11 H -0.008107 0.002946 0.001807 0.000023 12 H -0.020941 -0.001649 -0.000125 0.000067 13 H 0.647705 0.001284 -0.000523 -0.000226 14 H 0.001284 0.496178 0.294047 -0.003659 15 S -0.000523 0.294047 15.658407 0.343837 16 H -0.000226 -0.003659 0.343837 0.600181 Mulliken charges: 1 1 N -0.183357 2 C -0.016021 3 H 0.030835 4 H 0.011287 5 H 0.030637 6 C 0.007202 7 H 0.029025 8 H 0.034606 9 H 0.026063 10 C 0.007161 11 H 0.035450 12 H 0.027431 13 H 0.027105 14 H 0.146824 15 S -0.270562 16 H 0.056315 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183357 2 C 0.056737 6 C 0.096897 10 C 0.097147 15 S -0.067423 APT charges: 1 1 N -0.730230 2 C 0.320278 3 H -0.008942 4 H -0.080929 5 H -0.008912 6 C 0.321658 7 H -0.081236 8 H -0.007469 9 H -0.012635 10 C 0.329488 11 H -0.008341 12 H -0.086255 13 H -0.013561 14 H 0.361694 15 S -0.326761 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730230 2 C 0.221493 6 C 0.220318 10 C 0.221332 15 S 0.067088 Electronic spatial extent (au): = 929.4599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6734 Y= -0.8315 Z= 0.0099 Tot= 2.7997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8853 YY= -39.8776 ZZ= -43.0009 XY= -2.7122 XZ= -0.0371 YZ= -0.0100 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6307 YY= 3.3770 ZZ= 0.2537 XY= -2.7122 XZ= -0.0371 YZ= -0.0100 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1544 YYY= -1.7385 ZZZ= 0.0939 XYY= 1.6767 XXY= -8.2621 XXZ= 0.1235 XZZ= -6.1627 YZZ= 0.0040 YYZ= 0.0330 XYZ= 0.0315 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8379 YYYY= -220.3629 ZZZZ= -219.9073 XXXY= -48.2688 XXXZ= -0.4151 YYYX= -27.0197 YYYZ= -0.0673 ZZZX= -0.2811 ZZZY= -0.0984 XXYY= -179.4380 XXZZ= -198.1638 YYZZ= -74.1353 XXYZ= -0.0996 YYXZ= -0.0981 ZZXY= -8.6326 N-N= 2.356419630744D+02 E-N=-1.825771861285D+03 KE= 5.723941782398D+02 Exact polarizability: 90.693 0.787 74.234 0.096 0.030 75.397 Approx polarizability: 117.869 -0.312 106.405 0.095 0.025 103.033 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000003110 -0.000001832 -0.000290915 2 6 -0.000000102 0.000000732 0.000053908 3 1 -0.000003929 -0.000018821 -0.000027010 4 1 0.000000149 -0.000000287 -0.000015590 5 1 0.000003978 0.000018703 -0.000026975 6 6 0.003454153 0.000400661 -0.000668108 7 1 -0.004177896 -0.000145367 0.000278084 8 1 0.000347601 0.000313262 0.000541025 9 1 0.000346914 -0.000664134 -0.000000546 10 6 -0.003279256 -0.000390430 -0.000648916 11 1 -0.000346422 -0.000311481 0.000538412 12 1 0.004003248 0.000138249 0.000263888 13 1 -0.000345601 0.000660660 -0.000000289 14 1 0.000000633 0.000000085 0.000001796 15 16 -0.000000478 0.000000101 0.000001181 16 1 0.000000120 -0.000000101 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.004177896 RMS 0.001115787 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 34 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6530514585 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6419630740 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.91D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 0.000045 Rot= 1.000000 0.000003 0.000013 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016555031 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68530740D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.60D-09 9.72D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.92D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33160 -10.20152 -10.20061 -10.19973 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93968 Alpha occ. eigenvalues -- -0.72183 -0.72101 -0.71536 -0.60716 -0.48922 Alpha occ. eigenvalues -- -0.48379 -0.48342 -0.41747 -0.41018 -0.40897 Alpha occ. eigenvalues -- -0.38492 -0.37932 -0.37922 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23658 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05433 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08301 0.08847 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10614 0.10810 0.11463 0.12243 0.12463 Alpha virt. eigenvalues -- 0.13903 0.14109 0.16267 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17496 0.18314 0.19542 0.19616 0.19752 Alpha virt. eigenvalues -- 0.19827 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23231 0.24273 0.24860 0.25257 0.25610 Alpha virt. eigenvalues -- 0.26186 0.26529 0.26609 0.26635 0.27257 Alpha virt. eigenvalues -- 0.28085 0.28637 0.28725 0.28769 0.29515 Alpha virt. eigenvalues -- 0.29688 0.30080 0.31212 0.32433 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34357 0.34398 0.35680 Alpha virt. eigenvalues -- 0.35799 0.36491 0.36866 0.37175 0.37340 Alpha virt. eigenvalues -- 0.38220 0.38887 0.38896 0.40232 0.41344 Alpha virt. eigenvalues -- 0.42184 0.42989 0.43033 0.44203 0.44654 Alpha virt. eigenvalues -- 0.44801 0.46074 0.46104 0.47095 0.47615 Alpha virt. eigenvalues -- 0.48050 0.48693 0.49199 0.49886 0.49888 Alpha virt. eigenvalues -- 0.50964 0.52642 0.53931 0.54637 0.55566 Alpha virt. eigenvalues -- 0.55780 0.56291 0.56870 0.57601 0.58191 Alpha virt. eigenvalues -- 0.59766 0.59861 0.60203 0.61200 0.63764 Alpha virt. eigenvalues -- 0.64419 0.64637 0.65123 0.67447 0.67571 Alpha virt. eigenvalues -- 0.67961 0.73412 0.73664 0.74551 0.75035 Alpha virt. eigenvalues -- 0.76833 0.78268 0.78685 0.79448 0.81233 Alpha virt. eigenvalues -- 0.81899 0.82920 0.83214 0.84267 0.87191 Alpha virt. eigenvalues -- 0.87710 0.88219 0.88336 0.88904 0.91486 Alpha virt. eigenvalues -- 0.92777 0.93332 0.93378 0.96483 0.97388 Alpha virt. eigenvalues -- 0.99222 0.99312 1.00747 1.01091 1.02728 Alpha virt. eigenvalues -- 1.03026 1.03985 1.04657 1.04827 1.05937 Alpha virt. eigenvalues -- 1.06617 1.08890 1.09455 1.09847 1.10503 Alpha virt. eigenvalues -- 1.11212 1.12302 1.12917 1.12996 1.14226 Alpha virt. eigenvalues -- 1.15962 1.16126 1.17707 1.18743 1.19121 Alpha virt. eigenvalues -- 1.21192 1.23616 1.23749 1.24718 1.24806 Alpha virt. eigenvalues -- 1.25457 1.26047 1.26631 1.29939 1.31674 Alpha virt. eigenvalues -- 1.32254 1.32285 1.32918 1.36156 1.37583 Alpha virt. eigenvalues -- 1.37912 1.38335 1.40559 1.42124 1.44170 Alpha virt. eigenvalues -- 1.44293 1.45687 1.45841 1.47238 1.47957 Alpha virt. eigenvalues -- 1.49396 1.49894 1.50244 1.56902 1.57531 Alpha virt. eigenvalues -- 1.58776 1.59964 1.60976 1.61375 1.65523 Alpha virt. eigenvalues -- 1.66234 1.67802 1.73398 1.75783 1.80064 Alpha virt. eigenvalues -- 1.80398 1.83662 1.84184 1.84488 1.88748 Alpha virt. eigenvalues -- 1.89346 1.89828 1.94995 1.98655 1.99050 Alpha virt. eigenvalues -- 2.00177 2.03429 2.04056 2.04280 2.05701 Alpha virt. eigenvalues -- 2.06760 2.07790 2.09476 2.09926 2.13871 Alpha virt. eigenvalues -- 2.14763 2.14971 2.16189 2.16605 2.17018 Alpha virt. eigenvalues -- 2.17847 2.20405 2.20824 2.22354 2.23580 Alpha virt. eigenvalues -- 2.24211 2.26037 2.26125 2.27475 2.29411 Alpha virt. eigenvalues -- 2.30029 2.31728 2.33495 2.34069 2.34449 Alpha virt. eigenvalues -- 2.37161 2.37896 2.38584 2.40567 2.42910 Alpha virt. eigenvalues -- 2.44028 2.47479 2.48430 2.51316 2.52781 Alpha virt. eigenvalues -- 2.52865 2.54413 2.54621 2.55216 2.56130 Alpha virt. eigenvalues -- 2.56753 2.57447 2.58675 2.60983 2.62243 Alpha virt. eigenvalues -- 2.66728 2.68337 2.68413 2.69337 2.70224 Alpha virt. eigenvalues -- 2.70560 2.71124 2.71322 2.73774 2.76872 Alpha virt. eigenvalues -- 2.77768 2.79547 2.81094 2.82285 2.83595 Alpha virt. eigenvalues -- 2.84478 2.87732 2.87792 2.87974 2.90010 Alpha virt. eigenvalues -- 2.90164 2.91923 2.92615 2.93072 2.94304 Alpha virt. eigenvalues -- 2.95679 2.96220 2.96571 2.99045 2.99466 Alpha virt. eigenvalues -- 3.01066 3.01583 3.02031 3.02799 3.04349 Alpha virt. eigenvalues -- 3.05456 3.06701 3.06953 3.07520 3.09831 Alpha virt. eigenvalues -- 3.12700 3.15594 3.16765 3.17833 3.18435 Alpha virt. eigenvalues -- 3.19495 3.20536 3.24698 3.25121 3.26736 Alpha virt. eigenvalues -- 3.27781 3.30964 3.31533 3.32595 3.33103 Alpha virt. eigenvalues -- 3.33184 3.35247 3.36236 3.38709 3.40094 Alpha virt. eigenvalues -- 3.40408 3.41808 3.44912 3.45150 3.46257 Alpha virt. eigenvalues -- 3.47145 3.49723 3.50215 3.55075 3.55186 Alpha virt. eigenvalues -- 3.55465 3.55721 3.58236 3.59002 3.62459 Alpha virt. eigenvalues -- 3.62749 3.66605 3.67321 3.67482 3.69630 Alpha virt. eigenvalues -- 3.74879 3.75241 3.76431 3.76770 3.81313 Alpha virt. eigenvalues -- 3.81721 3.82241 3.90518 3.90733 3.91384 Alpha virt. eigenvalues -- 3.95204 3.95938 3.96565 3.97101 3.98018 Alpha virt. eigenvalues -- 3.99936 4.01615 4.03037 4.03808 4.07604 Alpha virt. eigenvalues -- 4.09011 4.09068 4.13999 4.14230 4.21059 Alpha virt. eigenvalues -- 4.21393 4.24924 4.25786 4.29463 4.37166 Alpha virt. eigenvalues -- 4.42498 4.44125 4.47953 4.48700 4.53606 Alpha virt. eigenvalues -- 4.60469 4.81681 4.83106 4.90573 5.10899 Alpha virt. eigenvalues -- 5.11297 5.15629 5.18488 5.28463 5.28838 Alpha virt. eigenvalues -- 5.46060 5.46745 5.52475 5.52597 5.57476 Alpha virt. eigenvalues -- 5.58767 5.69089 5.69309 5.72541 5.73116 Alpha virt. eigenvalues -- 5.76857 5.77475 5.77806 5.77978 5.79564 Alpha virt. eigenvalues -- 5.81826 5.82327 5.83425 5.83620 5.84068 Alpha virt. eigenvalues -- 5.85787 5.87535 5.90518 5.90659 5.90886 Alpha virt. eigenvalues -- 5.92735 5.93094 5.93337 5.94368 5.95080 Alpha virt. eigenvalues -- 5.99720 5.99893 6.05257 6.05751 6.06015 Alpha virt. eigenvalues -- 6.06505 6.06770 6.13294 6.14413 6.17244 Alpha virt. eigenvalues -- 6.21268 6.23093 6.23748 6.23812 6.26392 Alpha virt. eigenvalues -- 6.26967 6.27974 6.30257 6.30680 6.32323 Alpha virt. eigenvalues -- 6.33500 6.34873 6.36110 6.36902 6.38225 Alpha virt. eigenvalues -- 6.38683 6.39259 6.43320 6.46060 6.46693 Alpha virt. eigenvalues -- 6.47612 6.47970 6.50211 6.51117 6.52345 Alpha virt. eigenvalues -- 6.55399 6.55832 6.59811 6.64465 6.65442 Alpha virt. eigenvalues -- 6.68541 6.68857 6.69501 6.70505 6.75016 Alpha virt. eigenvalues -- 6.75465 6.76656 6.80045 6.80531 6.82725 Alpha virt. eigenvalues -- 6.83082 6.85129 6.87530 6.88089 6.94228 Alpha virt. eigenvalues -- 6.99945 7.01186 7.01819 7.05681 7.06147 Alpha virt. eigenvalues -- 7.08615 7.16561 7.17499 7.22093 7.24469 Alpha virt. eigenvalues -- 7.25726 7.36406 7.36648 7.37556 7.38120 Alpha virt. eigenvalues -- 7.39687 7.40019 7.40475 7.42492 7.43634 Alpha virt. eigenvalues -- 7.44168 7.48274 7.48468 7.48867 7.49599 Alpha virt. eigenvalues -- 7.50135 7.50486 7.50822 7.57266 7.57377 Alpha virt. eigenvalues -- 7.63413 7.66345 7.66664 7.68774 7.72614 Alpha virt. eigenvalues -- 7.73422 7.73986 7.75609 7.78259 7.80057 Alpha virt. eigenvalues -- 7.80331 7.81592 7.82466 7.84968 7.85867 Alpha virt. eigenvalues -- 7.86394 7.95296 7.96350 7.97043 7.98529 Alpha virt. eigenvalues -- 7.98849 7.99561 8.02042 8.03416 8.04160 Alpha virt. eigenvalues -- 8.05417 8.05780 8.07807 8.09381 8.12997 Alpha virt. eigenvalues -- 8.13790 8.14261 8.14683 8.17081 8.18687 Alpha virt. eigenvalues -- 8.19225 8.19400 8.22118 8.22506 8.23526 Alpha virt. eigenvalues -- 8.24225 8.26938 8.33788 8.36383 8.36634 Alpha virt. eigenvalues -- 8.38941 8.39568 8.40351 8.41338 8.41828 Alpha virt. eigenvalues -- 8.44919 8.45702 8.47992 8.48308 8.49455 Alpha virt. eigenvalues -- 8.49815 8.51438 8.51833 8.52171 8.52815 Alpha virt. eigenvalues -- 8.54390 8.57988 8.58770 8.59039 8.60549 Alpha virt. eigenvalues -- 8.60620 8.63806 8.66976 8.67680 8.71103 Alpha virt. eigenvalues -- 8.73459 8.79470 8.85571 8.85847 8.87841 Alpha virt. eigenvalues -- 8.89275 8.90011 8.90710 8.91555 8.91872 Alpha virt. eigenvalues -- 8.93679 8.96762 8.98146 8.98430 9.00675 Alpha virt. eigenvalues -- 9.01934 9.03661 9.05565 9.06100 9.07444 Alpha virt. eigenvalues -- 9.08929 9.13338 9.13549 9.13686 9.16701 Alpha virt. eigenvalues -- 9.17090 9.23307 9.31609 9.42948 9.43546 Alpha virt. eigenvalues -- 9.48841 9.67664 9.72502 9.73799 9.76899 Alpha virt. eigenvalues -- 9.78538 9.79599 9.81688 9.83483 9.84752 Alpha virt. eigenvalues -- 9.85135 9.87584 9.88505 9.89295 9.90626 Alpha virt. eigenvalues -- 9.91986 9.93540 9.94970 9.95363 10.11245 Alpha virt. eigenvalues -- 10.12760 10.13900 10.22330 10.22735 10.25786 Alpha virt. eigenvalues -- 10.27372 10.28571 10.32810 10.40723 10.42838 Alpha virt. eigenvalues -- 10.44369 10.47033 10.57832 10.59056 10.61328 Alpha virt. eigenvalues -- 10.63409 10.68663 10.71200 10.78177 11.01362 Alpha virt. eigenvalues -- 11.35785 11.35869 12.08860 12.29384 12.33058 Alpha virt. eigenvalues -- 12.33822 12.35106 12.35578 12.44272 13.28321 Alpha virt. eigenvalues -- 13.35300 13.38858 24.76583 28.76146 29.05204 Alpha virt. eigenvalues -- 29.09248 29.10730 29.14203 29.18876 38.10146 Alpha virt. eigenvalues -- 84.18534 148.13788 148.15251 148.16844 197.46195 Alpha virt. eigenvalues -- 451.22642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929229 0.221932 -0.054373 -0.052065 -0.054181 0.236449 2 C 0.221932 4.663980 0.427878 0.434046 0.427906 -0.068932 3 H -0.054373 0.427878 0.636458 -0.022035 -0.012724 -0.003652 4 H -0.052065 0.434046 -0.022035 0.632871 -0.022136 0.003251 5 H -0.054181 0.427906 -0.012724 -0.022136 0.636162 -0.008410 6 C 0.236449 -0.068932 -0.003652 0.003251 -0.008410 4.639140 7 H -0.053254 0.004007 0.001089 0.006769 -0.000465 0.437118 8 H -0.051739 -0.005348 0.002854 0.001172 -0.000020 0.421557 9 H -0.055480 -0.009929 -0.000604 -0.000355 -0.000922 0.422529 10 C 0.238040 -0.069196 -0.008616 0.002807 -0.003803 -0.072645 11 H -0.052000 -0.005221 -0.000055 0.001145 0.002794 -0.008232 12 H -0.053126 0.003593 -0.000480 0.006675 0.000992 0.004160 13 H -0.055838 -0.009984 -0.000932 -0.000361 -0.000618 -0.004489 14 H 0.086207 -0.009806 0.003053 -0.002612 0.003081 -0.009243 15 S -0.050825 0.012163 0.001491 -0.000361 0.001497 0.004053 16 H 0.004382 -0.001070 0.000012 -0.000100 0.000012 0.000186 7 8 9 10 11 12 1 N -0.053254 -0.051739 -0.055480 0.238040 -0.052000 -0.053126 2 C 0.004007 -0.005348 -0.009929 -0.069196 -0.005221 0.003593 3 H 0.001089 0.002854 -0.000604 -0.008616 -0.000055 -0.000480 4 H 0.006769 0.001172 -0.000355 0.002807 0.001145 0.006675 5 H -0.000465 -0.000020 -0.000922 -0.003803 0.002794 0.000992 6 C 0.437118 0.421557 0.422529 -0.072645 -0.008232 0.004160 7 H 0.610210 -0.024012 -0.020941 0.004167 -0.000237 0.007901 8 H -0.024012 0.633012 -0.008107 -0.008382 -0.000927 -0.000249 9 H -0.020941 -0.008107 0.647705 -0.004745 -0.000012 0.001867 10 C 0.004167 -0.008382 -0.004745 4.636391 0.422947 0.436874 11 H -0.000237 -0.000927 -0.000012 0.422947 0.633109 -0.024202 12 H 0.007901 -0.000249 0.001867 0.436874 -0.024202 0.609744 13 H 0.001924 -0.000036 0.001353 0.423817 -0.008367 -0.021069 14 H -0.001649 0.002946 0.001284 -0.009058 0.002846 -0.001633 15 S -0.000125 0.001807 -0.000523 0.004026 0.001784 -0.000144 16 H 0.000067 0.000023 -0.000226 0.000174 0.000021 0.000070 13 14 15 16 1 N -0.055838 0.086207 -0.050825 0.004382 2 C -0.009984 -0.009806 0.012163 -0.001070 3 H -0.000932 0.003053 0.001491 0.000012 4 H -0.000361 -0.002612 -0.000361 -0.000100 5 H -0.000618 0.003081 0.001497 0.000012 6 C -0.004489 -0.009243 0.004053 0.000186 7 H 0.001924 -0.001649 -0.000125 0.000067 8 H -0.000036 0.002946 0.001807 0.000023 9 H 0.001353 0.001284 -0.000523 -0.000226 10 C 0.423817 -0.009058 0.004026 0.000174 11 H -0.008367 0.002846 0.001784 0.000021 12 H -0.021069 -0.001633 -0.000144 0.000070 13 H 0.648142 0.001193 -0.000573 -0.000225 14 H 0.001193 0.496178 0.294047 -0.003659 15 S -0.000573 0.294047 15.658407 0.343837 16 H -0.000225 -0.003659 0.343837 0.600181 Mulliken charges: 1 1 N -0.183357 2 C -0.016021 3 H 0.030637 4 H 0.011287 5 H 0.030835 6 C 0.007161 7 H 0.027431 8 H 0.035450 9 H 0.027105 10 C 0.007202 11 H 0.034606 12 H 0.029025 13 H 0.026063 14 H 0.146824 15 S -0.270562 16 H 0.056315 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183357 2 C 0.056737 6 C 0.097147 10 C 0.096897 15 S -0.067423 APT charges: 1 1 N -0.730230 2 C 0.320278 3 H -0.008912 4 H -0.080929 5 H -0.008943 6 C 0.329488 7 H -0.086255 8 H -0.008341 9 H -0.013561 10 C 0.321658 11 H -0.007469 12 H -0.081236 13 H -0.012635 14 H 0.361694 15 S -0.326761 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730230 2 C 0.221493 6 C 0.221331 10 C 0.220318 15 S 0.067088 Electronic spatial extent (au): = 929.4599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6734 Y= -0.8315 Z= -0.0099 Tot= 2.7997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8853 YY= -39.8776 ZZ= -43.0009 XY= -2.7122 XZ= 0.0371 YZ= 0.0100 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6307 YY= 3.3770 ZZ= 0.2537 XY= -2.7122 XZ= 0.0371 YZ= 0.0100 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1544 YYY= -1.7385 ZZZ= -0.0939 XYY= 1.6767 XXY= -8.2621 XXZ= -0.1235 XZZ= -6.1627 YZZ= 0.0040 YYZ= -0.0330 XYZ= -0.0315 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8379 YYYY= -220.3629 ZZZZ= -219.9073 XXXY= -48.2688 XXXZ= 0.4151 YYYX= -27.0197 YYYZ= 0.0673 ZZZX= 0.2811 ZZZY= 0.0984 XXYY= -179.4380 XXZZ= -198.1638 YYZZ= -74.1353 XXYZ= 0.0996 YYXZ= 0.0981 ZZXY= -8.6326 N-N= 2.356419630740D+02 E-N=-1.825771861283D+03 KE= 5.723941782395D+02 Exact polarizability: 90.693 0.787 74.234 -0.096 -0.030 75.397 Approx polarizability: 117.869 -0.312 106.405 -0.095 -0.025 103.033 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000003110 -0.000001832 0.000290915 2 6 -0.000000099 0.000000731 -0.000053908 3 1 0.000003978 0.000018703 0.000026976 4 1 0.000000145 -0.000000287 0.000015590 5 1 -0.000003929 -0.000018820 0.000027009 6 6 -0.003279258 -0.000390430 0.000648916 7 1 0.004003250 0.000138249 -0.000263888 8 1 -0.000346422 -0.000311482 -0.000538412 9 1 -0.000345602 0.000660660 0.000000289 10 6 0.003454151 0.000400661 0.000668108 11 1 0.000347601 0.000313262 -0.000541024 12 1 -0.004177894 -0.000145367 -0.000278084 13 1 0.000346914 -0.000664133 0.000000546 14 1 0.000000633 0.000000085 -0.000001796 15 16 -0.000000478 0.000000101 -0.000001181 16 1 0.000000120 -0.000000101 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.004177894 RMS 0.001115787 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 34 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6460694698 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6349805682 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.40D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.97D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= -0.000023 -0.000045 0.000000 Rot= 1.000000 0.000000 0.000000 0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016554694 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68011739D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.00D+00 6.40D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.63D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.37D-04 4.49D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.42D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.65D-09 9.91D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.52D-12 3.38D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.87D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83016 -14.33164 -10.20121 -10.20121 -10.19965 Alpha occ. eigenvalues -- -7.91269 -5.87554 -5.87246 -5.86776 -0.93970 Alpha occ. eigenvalues -- -0.72183 -0.72094 -0.71538 -0.60711 -0.48924 Alpha occ. eigenvalues -- -0.48362 -0.48354 -0.41737 -0.40989 -0.40922 Alpha occ. eigenvalues -- -0.38493 -0.37933 -0.37922 -0.34591 -0.24272 Alpha occ. eigenvalues -- -0.23660 Alpha virt. eigenvalues -- -0.01288 0.01027 0.01504 0.01692 0.03136 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04799 0.05430 0.05913 Alpha virt. eigenvalues -- 0.06218 0.08300 0.08850 0.08920 0.10096 Alpha virt. eigenvalues -- 0.10610 0.10851 0.11418 0.12241 0.12464 Alpha virt. eigenvalues -- 0.13896 0.14110 0.16265 0.16635 0.16931 Alpha virt. eigenvalues -- 0.17499 0.18312 0.19549 0.19614 0.19754 Alpha virt. eigenvalues -- 0.19824 0.20381 0.20975 0.21993 0.22757 Alpha virt. eigenvalues -- 0.23231 0.24266 0.24869 0.25252 0.25637 Alpha virt. eigenvalues -- 0.26151 0.26512 0.26607 0.26626 0.27261 Alpha virt. eigenvalues -- 0.28071 0.28680 0.28722 0.28729 0.29518 Alpha virt. eigenvalues -- 0.29701 0.30067 0.31214 0.32429 0.32931 Alpha virt. eigenvalues -- 0.33392 0.33619 0.34356 0.34397 0.35683 Alpha virt. eigenvalues -- 0.35785 0.36508 0.36851 0.37165 0.37347 Alpha virt. eigenvalues -- 0.38209 0.38886 0.38896 0.40227 0.41337 Alpha virt. eigenvalues -- 0.42183 0.42994 0.43050 0.44183 0.44656 Alpha virt. eigenvalues -- 0.44806 0.46087 0.46096 0.47093 0.47616 Alpha virt. eigenvalues -- 0.48039 0.48692 0.49199 0.49870 0.49894 Alpha virt. eigenvalues -- 0.50960 0.52640 0.53920 0.54647 0.55568 Alpha virt. eigenvalues -- 0.55784 0.56317 0.56884 0.57589 0.58162 Alpha virt. eigenvalues -- 0.59783 0.59844 0.60210 0.61186 0.63772 Alpha virt. eigenvalues -- 0.64433 0.64607 0.65139 0.67444 0.67513 Alpha virt. eigenvalues -- 0.67972 0.73393 0.73671 0.74558 0.75029 Alpha virt. eigenvalues -- 0.76828 0.78264 0.78683 0.79449 0.81233 Alpha virt. eigenvalues -- 0.81896 0.82932 0.83212 0.84262 0.87184 Alpha virt. eigenvalues -- 0.87694 0.88224 0.88346 0.88907 0.91507 Alpha virt. eigenvalues -- 0.92793 0.93330 0.93367 0.96499 0.97380 Alpha virt. eigenvalues -- 0.99243 0.99280 1.00744 1.01085 1.02706 Alpha virt. eigenvalues -- 1.03027 1.03994 1.04651 1.04830 1.05929 Alpha virt. eigenvalues -- 1.06611 1.08897 1.09439 1.09854 1.10511 Alpha virt. eigenvalues -- 1.11193 1.12332 1.12901 1.12985 1.14229 Alpha virt. eigenvalues -- 1.15967 1.16122 1.17679 1.18758 1.19110 Alpha virt. eigenvalues -- 1.21190 1.23609 1.23734 1.24692 1.24836 Alpha virt. eigenvalues -- 1.25468 1.26039 1.26623 1.29946 1.31676 Alpha virt. eigenvalues -- 1.32266 1.32282 1.32960 1.36134 1.37582 Alpha virt. eigenvalues -- 1.37927 1.38320 1.40511 1.42119 1.44256 Alpha virt. eigenvalues -- 1.44290 1.45703 1.45848 1.47017 1.47960 Alpha virt. eigenvalues -- 1.49372 1.49672 1.50435 1.56916 1.57556 Alpha virt. eigenvalues -- 1.58791 1.59945 1.61002 1.61348 1.65524 Alpha virt. eigenvalues -- 1.66212 1.67820 1.73414 1.75808 1.80053 Alpha virt. eigenvalues -- 1.80411 1.83652 1.84152 1.84475 1.88785 Alpha virt. eigenvalues -- 1.89316 1.89829 1.94997 1.98627 1.99065 Alpha virt. eigenvalues -- 2.00175 2.03445 2.04066 2.04267 2.05679 Alpha virt. eigenvalues -- 2.06757 2.07755 2.09466 2.09936 2.13895 Alpha virt. eigenvalues -- 2.14798 2.14952 2.16218 2.16478 2.17026 Alpha virt. eigenvalues -- 2.17842 2.20431 2.20807 2.22339 2.23540 Alpha virt. eigenvalues -- 2.24244 2.26040 2.26112 2.27489 2.29362 Alpha virt. eigenvalues -- 2.30069 2.31717 2.33487 2.34049 2.34508 Alpha virt. eigenvalues -- 2.37195 2.37843 2.38617 2.40478 2.42891 Alpha virt. eigenvalues -- 2.44021 2.47487 2.48489 2.51311 2.52757 Alpha virt. eigenvalues -- 2.52825 2.54445 2.54581 2.55211 2.56174 Alpha virt. eigenvalues -- 2.56774 2.57394 2.58658 2.60991 2.62259 Alpha virt. eigenvalues -- 2.66730 2.68356 2.68374 2.69289 2.70221 Alpha virt. eigenvalues -- 2.70561 2.71099 2.71367 2.73732 2.76988 Alpha virt. eigenvalues -- 2.77730 2.79507 2.81123 2.82296 2.83480 Alpha virt. eigenvalues -- 2.84469 2.87732 2.87799 2.87943 2.90035 Alpha virt. eigenvalues -- 2.90084 2.91880 2.92586 2.93059 2.94415 Alpha virt. eigenvalues -- 2.95582 2.96164 2.96614 2.99043 2.99470 Alpha virt. eigenvalues -- 3.00948 3.01699 3.02037 3.02739 3.04341 Alpha virt. eigenvalues -- 3.05371 3.06728 3.06915 3.07504 3.09853 Alpha virt. eigenvalues -- 3.12706 3.15466 3.16820 3.17811 3.18437 Alpha virt. eigenvalues -- 3.19476 3.20555 3.24731 3.25151 3.26614 Alpha virt. eigenvalues -- 3.27817 3.30967 3.31906 3.32310 3.33090 Alpha virt. eigenvalues -- 3.33102 3.35234 3.36143 3.38679 3.40108 Alpha virt. eigenvalues -- 3.40343 3.41736 3.44794 3.45233 3.46235 Alpha virt. eigenvalues -- 3.47142 3.49755 3.50244 3.55039 3.55096 Alpha virt. eigenvalues -- 3.55469 3.55732 3.58294 3.58778 3.62506 Alpha virt. eigenvalues -- 3.62796 3.66540 3.67309 3.67580 3.69578 Alpha virt. eigenvalues -- 3.74792 3.75079 3.76430 3.76801 3.81419 Alpha virt. eigenvalues -- 3.81991 3.81994 3.90537 3.90629 3.91250 Alpha virt. eigenvalues -- 3.95372 3.95706 3.96613 3.97146 3.98027 Alpha virt. eigenvalues -- 3.99770 4.01679 4.03018 4.03766 4.07564 Alpha virt. eigenvalues -- 4.09022 4.09025 4.14030 4.14236 4.20985 Alpha virt. eigenvalues -- 4.21445 4.24919 4.25742 4.29428 4.37197 Alpha virt. eigenvalues -- 4.42500 4.44130 4.47778 4.48764 4.53596 Alpha virt. eigenvalues -- 4.60454 4.81580 4.83168 4.90595 5.10877 Alpha virt. eigenvalues -- 5.11304 5.15600 5.18484 5.28373 5.28853 Alpha virt. eigenvalues -- 5.46177 5.46538 5.52519 5.52557 5.57465 Alpha virt. eigenvalues -- 5.58740 5.69034 5.69307 5.72544 5.73132 Alpha virt. eigenvalues -- 5.76710 5.77506 5.77800 5.78013 5.79589 Alpha virt. eigenvalues -- 5.81819 5.82279 5.83431 5.83563 5.84083 Alpha virt. eigenvalues -- 5.85779 5.87500 5.90625 5.90684 5.90728 Alpha virt. eigenvalues -- 5.92930 5.92971 5.93197 5.94337 5.95088 Alpha virt. eigenvalues -- 5.99751 5.99801 6.05331 6.05683 6.05812 Alpha virt. eigenvalues -- 6.06553 6.06825 6.13069 6.14577 6.17160 Alpha virt. eigenvalues -- 6.21178 6.23044 6.23757 6.23766 6.26364 Alpha virt. eigenvalues -- 6.27038 6.27642 6.30205 6.30795 6.32286 Alpha virt. eigenvalues -- 6.33739 6.34791 6.35829 6.36801 6.38360 Alpha virt. eigenvalues -- 6.38672 6.39065 6.43221 6.46020 6.46619 Alpha virt. eigenvalues -- 6.47769 6.47939 6.50361 6.51052 6.52207 Alpha virt. eigenvalues -- 6.55384 6.55803 6.59849 6.64244 6.65433 Alpha virt. eigenvalues -- 6.68433 6.68887 6.69221 6.70597 6.75199 Alpha virt. eigenvalues -- 6.75373 6.76667 6.80040 6.80511 6.82685 Alpha virt. eigenvalues -- 6.83070 6.85155 6.87520 6.88064 6.94221 Alpha virt. eigenvalues -- 6.99920 7.01091 7.01800 7.05896 7.06217 Alpha virt. eigenvalues -- 7.08247 7.16497 7.17674 7.21947 7.24566 Alpha virt. eigenvalues -- 7.25677 7.36400 7.36782 7.36887 7.38245 Alpha virt. eigenvalues -- 7.39849 7.39955 7.40659 7.42182 7.43298 Alpha virt. eigenvalues -- 7.44331 7.48214 7.48690 7.48762 7.49532 Alpha virt. eigenvalues -- 7.50160 7.50396 7.50626 7.57193 7.57393 Alpha virt. eigenvalues -- 7.63400 7.66294 7.66633 7.68761 7.72605 Alpha virt. eigenvalues -- 7.73545 7.73831 7.75614 7.78229 7.80017 Alpha virt. eigenvalues -- 7.80322 7.81623 7.82478 7.85275 7.85723 Alpha virt. eigenvalues -- 7.86088 7.95147 7.96375 7.97032 7.98422 Alpha virt. eigenvalues -- 7.98933 7.99600 8.02039 8.03231 8.04184 Alpha virt. eigenvalues -- 8.05428 8.05831 8.07702 8.09566 8.13276 Alpha virt. eigenvalues -- 8.13419 8.14161 8.14675 8.16751 8.18864 Alpha virt. eigenvalues -- 8.19356 8.19407 8.22212 8.22716 8.23022 Alpha virt. eigenvalues -- 8.23894 8.27161 8.33783 8.36312 8.36638 Alpha virt. eigenvalues -- 8.38864 8.39818 8.40062 8.41263 8.41868 Alpha virt. eigenvalues -- 8.44827 8.45728 8.47879 8.48044 8.49665 Alpha virt. eigenvalues -- 8.49769 8.51553 8.51711 8.52126 8.52783 Alpha virt. eigenvalues -- 8.54450 8.58001 8.58784 8.59041 8.60493 Alpha virt. eigenvalues -- 8.60623 8.63793 8.66817 8.67769 8.70944 Alpha virt. eigenvalues -- 8.73424 8.79558 8.85514 8.85844 8.87925 Alpha virt. eigenvalues -- 8.89348 8.89823 8.90671 8.91483 8.91886 Alpha virt. eigenvalues -- 8.93664 8.96787 8.98189 8.98402 9.00586 Alpha virt. eigenvalues -- 9.01708 9.03524 9.05436 9.06090 9.07402 Alpha virt. eigenvalues -- 9.09158 9.13307 9.13511 9.13768 9.16718 Alpha virt. eigenvalues -- 9.16896 9.23274 9.31516 9.42926 9.43543 Alpha virt. eigenvalues -- 9.48780 9.67747 9.72663 9.72963 9.77294 Alpha virt. eigenvalues -- 9.78721 9.79183 9.81639 9.83632 9.84114 Alpha virt. eigenvalues -- 9.85724 9.87258 9.88170 9.88993 9.90512 Alpha virt. eigenvalues -- 9.91518 9.93756 9.94649 9.95676 10.11281 Alpha virt. eigenvalues -- 10.12129 10.14241 10.22350 10.22659 10.25890 Alpha virt. eigenvalues -- 10.27371 10.28008 10.32619 10.40713 10.43575 Alpha virt. eigenvalues -- 10.43846 10.46634 10.57913 10.58785 10.61287 Alpha virt. eigenvalues -- 10.63230 10.68653 10.71172 10.78088 11.01339 Alpha virt. eigenvalues -- 11.35820 11.35827 12.08942 12.30065 12.32676 Alpha virt. eigenvalues -- 12.33806 12.35049 12.35616 12.44230 13.28319 Alpha virt. eigenvalues -- 13.34521 13.39050 24.76580 28.76144 29.05202 Alpha virt. eigenvalues -- 29.08959 29.10807 29.14156 29.18900 38.10139 Alpha virt. eigenvalues -- 84.18531 148.14302 148.14342 148.16966 197.46188 Alpha virt. eigenvalues -- 451.22638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929029 0.223052 -0.054407 -0.051971 -0.054407 0.236692 2 C 0.223052 4.662589 0.428439 0.433818 0.428439 -0.068962 3 H -0.054407 0.428439 0.636424 -0.022145 -0.012863 -0.003620 4 H -0.051971 0.433818 -0.022145 0.632350 -0.022145 0.002941 5 H -0.054407 0.428439 -0.012863 -0.022145 0.636424 -0.008468 6 C 0.236692 -0.068962 -0.003620 0.002941 -0.008468 4.638755 7 H -0.053249 0.003760 0.001051 0.006695 -0.000467 0.437069 8 H -0.051696 -0.005364 0.002798 0.001125 -0.000034 0.421836 9 H -0.055638 -0.010049 -0.000628 -0.000361 -0.000930 0.422734 10 C 0.236692 -0.068962 -0.008468 0.002941 -0.003620 -0.072566 11 H -0.051696 -0.005364 -0.000034 0.001125 0.002798 -0.008241 12 H -0.053249 0.003760 -0.000467 0.006695 0.001051 0.004383 13 H -0.055638 -0.010049 -0.000930 -0.000361 -0.000628 -0.004627 14 H 0.086197 -0.009724 0.003029 -0.002586 0.003029 -0.009214 15 S -0.050906 0.012136 0.001452 -0.000378 0.001452 0.004057 16 H 0.004350 -0.001067 0.000013 -0.000101 0.000013 0.000188 7 8 9 10 11 12 1 N -0.053249 -0.051696 -0.055638 0.236692 -0.051696 -0.053249 2 C 0.003760 -0.005364 -0.010049 -0.068962 -0.005364 0.003760 3 H 0.001051 0.002798 -0.000628 -0.008468 -0.000034 -0.000467 4 H 0.006695 0.001125 -0.000361 0.002941 0.001125 0.006695 5 H -0.000467 -0.000034 -0.000930 -0.003620 0.002798 0.001051 6 C 0.437069 0.421836 0.422734 -0.072566 -0.008241 0.004383 7 H 0.610103 -0.024132 -0.020860 0.004383 -0.000242 0.007960 8 H -0.024132 0.632905 -0.008167 -0.008241 -0.000921 -0.000242 9 H -0.020860 -0.008167 0.647939 -0.004627 -0.000010 0.001927 10 C 0.004383 -0.008241 -0.004627 4.638755 0.421836 0.437069 11 H -0.000242 -0.000921 -0.000010 0.421836 0.632905 -0.024132 12 H 0.007960 -0.000242 0.001927 0.437069 -0.024132 0.610103 13 H 0.001927 -0.000010 0.001376 0.422734 -0.008167 -0.020860 14 H -0.001660 0.002921 0.001255 -0.009214 0.002921 -0.001660 15 S -0.000124 0.001815 -0.000535 0.004057 0.001815 -0.000124 16 H 0.000068 0.000024 -0.000226 0.000188 0.000024 0.000068 13 14 15 16 1 N -0.055638 0.086197 -0.050906 0.004350 2 C -0.010049 -0.009724 0.012136 -0.001067 3 H -0.000930 0.003029 0.001452 0.000013 4 H -0.000361 -0.002586 -0.000378 -0.000101 5 H -0.000628 0.003029 0.001452 0.000013 6 C -0.004627 -0.009214 0.004057 0.000188 7 H 0.001927 -0.001660 -0.000124 0.000068 8 H -0.000010 0.002921 0.001815 0.000024 9 H 0.001376 0.001255 -0.000535 -0.000226 10 C 0.422734 -0.009214 0.004057 0.000188 11 H -0.008167 0.002921 0.001815 0.000024 12 H -0.020860 -0.001660 -0.000124 0.000068 13 H 0.647939 0.001255 -0.000535 -0.000226 14 H 0.001255 0.496305 0.293999 -0.003645 15 S -0.000535 0.293999 15.658477 0.343836 16 H -0.000226 -0.003645 0.343836 0.600148 Mulliken charges: 1 1 N -0.183156 2 C -0.016452 3 H 0.030358 4 H 0.012360 5 H 0.030358 6 C 0.007043 7 H 0.027717 8 H 0.035383 9 H 0.026800 10 C 0.007043 11 H 0.035383 12 H 0.027717 13 H 0.026800 14 H 0.146793 15 S -0.270495 16 H 0.056346 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183156 2 C 0.056626 6 C 0.096943 10 C 0.096943 15 S -0.067356 APT charges: 1 1 N -0.730648 2 C 0.316136 3 H -0.008424 4 H -0.078209 5 H -0.008424 6 C 0.328074 7 H -0.085291 8 H -0.008188 9 H -0.013361 10 C 0.328074 11 H -0.008188 12 H -0.085291 13 H -0.013361 14 H 0.361748 15 S -0.326779 16 H 0.032134 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730648 2 C 0.221078 6 C 0.221234 10 C 0.221234 15 S 0.067103 Electronic spatial extent (au): = 929.4905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6713 Y= -0.8217 Z= 0.0000 Tot= 2.7948 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8919 YY= -39.8715 ZZ= -43.0114 XY= -2.7484 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6336 YY= 3.3868 ZZ= 0.2468 XY= -2.7484 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1232 YYY= -1.6470 ZZZ= 0.0000 XYY= 1.6611 XXY= -8.1406 XXZ= 0.0000 XZZ= -6.1274 YZZ= 0.0364 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.9464 YYYY= -220.2383 ZZZZ= -220.0548 XXXY= -48.6754 XXXZ= 0.0000 YYYX= -27.2900 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.3926 XXZZ= -198.2763 YYZZ= -74.1606 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.7288 N-N= 2.356349805682D+02 E-N=-1.825755568501D+03 KE= 5.723917500570D+02 Exact polarizability: 90.725 0.880 74.216 0.000 0.000 75.435 Approx polarizability: 117.918 -0.222 106.396 0.000 0.000 103.070 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000032706 -0.000290459 0.000000000 2 6 0.003721138 -0.000861024 0.000000000 3 1 0.000385197 0.000359483 0.000627354 4 1 -0.004513647 0.000332651 0.000000000 5 1 0.000385197 0.000359483 -0.000627354 6 6 -0.002144002 -0.000197756 0.000454392 7 1 0.002610140 0.000078483 -0.000187944 8 1 -0.000225063 -0.000213051 -0.000376457 9 1 -0.000214622 0.000379963 0.000002427 10 6 -0.002144005 -0.000197756 -0.000454393 11 1 -0.000225064 -0.000213052 0.000376457 12 1 0.002610143 0.000078483 0.000187945 13 1 -0.000214622 0.000379963 -0.000002427 14 1 0.000017889 0.000004097 0.000000000 15 16 -0.000015008 0.000001924 0.000000000 16 1 -0.000000966 -0.000001432 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004513647 RMS 0.001125000 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 35 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6600345282 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6489466594 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.43D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.85D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000023 0.000045 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016555264 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.69181656D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.98D+01 2.60D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.37D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.55D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.62D-04 4.66D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.61D-06 2.38D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.55D-09 9.60D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.73D-12 3.46D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.94D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83014 -14.33155 -10.20157 -10.20004 -10.20004 Alpha occ. eigenvalues -- -7.91267 -5.87551 -5.87244 -5.86774 -0.93966 Alpha occ. eigenvalues -- -0.72181 -0.72111 -0.71535 -0.60720 -0.48921 Alpha occ. eigenvalues -- -0.48386 -0.48339 -0.41754 -0.41058 -0.40865 Alpha occ. eigenvalues -- -0.38491 -0.37931 -0.37921 -0.34590 -0.24270 Alpha occ. eigenvalues -- -0.23656 Alpha virt. eigenvalues -- -0.01286 0.01025 0.01498 0.01703 0.03138 Alpha virt. eigenvalues -- 0.04157 0.04406 0.04801 0.05435 0.05920 Alpha virt. eigenvalues -- 0.06216 0.08303 0.08843 0.08940 0.10096 Alpha virt. eigenvalues -- 0.10619 0.10771 0.11505 0.12244 0.12463 Alpha virt. eigenvalues -- 0.13910 0.14108 0.16269 0.16642 0.16937 Alpha virt. eigenvalues -- 0.17493 0.18316 0.19536 0.19616 0.19751 Alpha virt. eigenvalues -- 0.19830 0.20394 0.20967 0.21987 0.22774 Alpha virt. eigenvalues -- 0.23230 0.24281 0.24852 0.25263 0.25582 Alpha virt. eigenvalues -- 0.26235 0.26535 0.26616 0.26637 0.27253 Alpha virt. eigenvalues -- 0.28099 0.28609 0.28732 0.28788 0.29512 Alpha virt. eigenvalues -- 0.29676 0.30093 0.31210 0.32436 0.32906 Alpha virt. eigenvalues -- 0.33408 0.33632 0.34362 0.34396 0.35677 Alpha virt. eigenvalues -- 0.35811 0.36474 0.36882 0.37183 0.37334 Alpha virt. eigenvalues -- 0.38232 0.38890 0.38892 0.40238 0.41351 Alpha virt. eigenvalues -- 0.42184 0.42965 0.43036 0.44222 0.44649 Alpha virt. eigenvalues -- 0.44798 0.46064 0.46108 0.47099 0.47615 Alpha virt. eigenvalues -- 0.48060 0.48695 0.49197 0.49879 0.49905 Alpha virt. eigenvalues -- 0.50966 0.52644 0.53940 0.54627 0.55565 Alpha virt. eigenvalues -- 0.55777 0.56267 0.56856 0.57613 0.58221 Alpha virt. eigenvalues -- 0.59754 0.59876 0.60194 0.61214 0.63758 Alpha virt. eigenvalues -- 0.64403 0.64673 0.65101 0.67453 0.67636 Alpha virt. eigenvalues -- 0.67939 0.73430 0.73658 0.74543 0.75041 Alpha virt. eigenvalues -- 0.76838 0.78272 0.78687 0.79447 0.81232 Alpha virt. eigenvalues -- 0.81903 0.82909 0.83215 0.84273 0.87199 Alpha virt. eigenvalues -- 0.87726 0.88210 0.88332 0.88900 0.91465 Alpha virt. eigenvalues -- 0.92761 0.93340 0.93382 0.96473 0.97389 Alpha virt. eigenvalues -- 0.99214 0.99333 1.00750 1.01094 1.02754 Alpha virt. eigenvalues -- 1.03023 1.03975 1.04665 1.04825 1.05946 Alpha virt. eigenvalues -- 1.06622 1.08882 1.09474 1.09841 1.10493 Alpha virt. eigenvalues -- 1.11232 1.12270 1.12938 1.13002 1.14222 Alpha virt. eigenvalues -- 1.15960 1.16127 1.17734 1.18729 1.19131 Alpha virt. eigenvalues -- 1.21194 1.23625 1.23763 1.24750 1.24769 Alpha virt. eigenvalues -- 1.25440 1.26055 1.26639 1.29937 1.31672 Alpha virt. eigenvalues -- 1.32264 1.32265 1.32871 1.36178 1.37583 Alpha virt. eigenvalues -- 1.37898 1.38351 1.40610 1.42128 1.44084 Alpha virt. eigenvalues -- 1.44299 1.45692 1.45835 1.47510 1.47929 Alpha virt. eigenvalues -- 1.49436 1.49992 1.50103 1.56890 1.57506 Alpha virt. eigenvalues -- 1.58759 1.59977 1.60963 1.61393 1.65527 Alpha virt. eigenvalues -- 1.66254 1.67785 1.73383 1.75757 1.80080 Alpha virt. eigenvalues -- 1.80380 1.83683 1.84209 1.84497 1.88714 Alpha virt. eigenvalues -- 1.89375 1.89828 1.94992 1.98683 1.99035 Alpha virt. eigenvalues -- 2.00181 2.03410 2.04054 2.04287 2.05727 Alpha virt. eigenvalues -- 2.06762 2.07824 2.09486 2.09914 2.13847 Alpha virt. eigenvalues -- 2.14742 2.14974 2.16223 2.16675 2.17005 Alpha virt. eigenvalues -- 2.17852 2.20379 2.20841 2.22371 2.23626 Alpha virt. eigenvalues -- 2.24170 2.26052 2.26122 2.27457 2.29464 Alpha virt. eigenvalues -- 2.29987 2.31739 2.33501 2.34092 2.34386 Alpha virt. eigenvalues -- 2.37122 2.37983 2.38538 2.40645 2.42929 Alpha virt. eigenvalues -- 2.44035 2.47466 2.48381 2.51317 2.52811 Alpha virt. eigenvalues -- 2.52899 2.54394 2.54644 2.55225 2.56091 Alpha virt. eigenvalues -- 2.56729 2.57501 2.58692 2.60976 2.62228 Alpha virt. eigenvalues -- 2.66725 2.68347 2.68426 2.69388 2.70223 Alpha virt. eigenvalues -- 2.70556 2.71185 2.71236 2.73819 2.76834 Alpha virt. eigenvalues -- 2.77724 2.79590 2.81067 2.82282 2.83712 Alpha virt. eigenvalues -- 2.84486 2.87758 2.87767 2.87993 2.90065 Alpha virt. eigenvalues -- 2.90164 2.91993 2.92614 2.93085 2.94190 Alpha virt. eigenvalues -- 2.95874 2.96207 2.96489 2.99110 2.99411 Alpha virt. eigenvalues -- 3.01263 3.01373 3.02021 3.02861 3.04395 Alpha virt. eigenvalues -- 3.05516 3.06684 3.06989 3.07530 3.09808 Alpha virt. eigenvalues -- 3.12695 3.15728 3.16707 3.17855 3.18433 Alpha virt. eigenvalues -- 3.19512 3.20519 3.24668 3.25099 3.26843 Alpha virt. eigenvalues -- 3.27743 3.30962 3.31233 3.32892 3.33130 Alpha virt. eigenvalues -- 3.33184 3.35248 3.36326 3.38735 3.40101 Alpha virt. eigenvalues -- 3.40479 3.41861 3.45030 3.45062 3.46278 Alpha virt. eigenvalues -- 3.47147 3.49696 3.50183 3.55118 3.55252 Alpha virt. eigenvalues -- 3.55466 3.55746 3.58197 3.59191 3.62169 Alpha virt. eigenvalues -- 3.62949 3.66656 3.67332 3.67388 3.69679 Alpha virt. eigenvalues -- 3.75160 3.75230 3.76437 3.76715 3.81085 Alpha virt. eigenvalues -- 3.81653 3.82409 3.90635 3.90778 3.91409 Alpha virt. eigenvalues -- 3.95144 3.96011 3.96730 3.96929 3.98025 Alpha virt. eigenvalues -- 4.00106 4.01533 4.03060 4.03842 4.07642 Alpha virt. eigenvalues -- 4.09047 4.09064 4.13882 4.14314 4.21138 Alpha virt. eigenvalues -- 4.21329 4.24932 4.25832 4.29499 4.37133 Alpha virt. eigenvalues -- 4.42498 4.44117 4.48299 4.48467 4.53615 Alpha virt. eigenvalues -- 4.60484 4.81802 4.83019 4.90557 5.10926 Alpha virt. eigenvalues -- 5.11284 5.15658 5.18492 5.28651 5.28726 Alpha virt. eigenvalues -- 5.46001 5.46894 5.52458 5.52611 5.57487 Alpha virt. eigenvalues -- 5.58796 5.69209 5.69244 5.72537 5.73100 Alpha virt. eigenvalues -- 5.77154 5.77289 5.77802 5.77943 5.79550 Alpha virt. eigenvalues -- 5.81861 5.82331 5.83497 5.83603 5.84070 Alpha virt. eigenvalues -- 5.85796 5.87568 5.90410 5.90827 5.90851 Alpha virt. eigenvalues -- 5.92752 5.92967 5.93527 5.94393 5.95065 Alpha virt. eigenvalues -- 5.99693 5.99986 6.05217 6.05767 6.06349 Alpha virt. eigenvalues -- 6.06503 6.06554 6.13628 6.14153 6.17311 Alpha virt. eigenvalues -- 6.21392 6.23124 6.23753 6.23853 6.26473 Alpha virt. eigenvalues -- 6.26852 6.28372 6.30310 6.30403 6.32355 Alpha virt. eigenvalues -- 6.33082 6.35495 6.36407 6.36803 6.38066 Alpha virt. eigenvalues -- 6.38730 6.39361 6.43436 6.45999 6.46796 Alpha virt. eigenvalues -- 6.47500 6.48001 6.50055 6.51204 6.52453 Alpha virt. eigenvalues -- 6.55414 6.55863 6.59777 6.64941 6.65241 Alpha virt. eigenvalues -- 6.68668 6.68773 6.70011 6.70157 6.74850 Alpha virt. eigenvalues -- 6.75516 6.76674 6.80062 6.80549 6.82763 Alpha virt. eigenvalues -- 6.83101 6.85105 6.87539 6.88112 6.94234 Alpha virt. eigenvalues -- 6.99969 7.01340 7.01780 7.05570 7.05988 Alpha virt. eigenvalues -- 7.08993 7.16474 7.17459 7.22225 7.24415 Alpha virt. eigenvalues -- 7.25732 7.36509 7.36975 7.37644 7.37973 Alpha virt. eigenvalues -- 7.39218 7.40455 7.40522 7.42536 7.43938 Alpha virt. eigenvalues -- 7.44068 7.48378 7.48460 7.48646 7.49592 Alpha virt. eigenvalues -- 7.50368 7.50501 7.50982 7.57346 7.57348 Alpha virt. eigenvalues -- 7.63428 7.66521 7.66557 7.68788 7.72624 Alpha virt. eigenvalues -- 7.73367 7.74094 7.75600 7.78280 7.80092 Alpha virt. eigenvalues -- 7.80342 7.81579 7.82432 7.84752 7.86267 Alpha virt. eigenvalues -- 7.86366 7.95530 7.96259 7.97060 7.98572 Alpha virt. eigenvalues -- 7.99014 7.99271 8.02048 8.03609 8.04176 Alpha virt. eigenvalues -- 8.05406 8.05711 8.07931 8.09123 8.13434 Alpha virt. eigenvalues -- 8.13640 8.14281 8.14611 8.17326 8.18326 Alpha virt. eigenvalues -- 8.19229 8.19615 8.22220 8.22345 8.23819 Alpha virt. eigenvalues -- 8.24394 8.26784 8.33799 8.36530 8.36552 Alpha virt. eigenvalues -- 8.39017 8.39411 8.40540 8.41411 8.41808 Alpha virt. eigenvalues -- 8.45030 8.45679 8.48041 8.48969 8.48995 Alpha virt. eigenvalues -- 8.49671 8.51377 8.51908 8.52231 8.52838 Alpha virt. eigenvalues -- 8.54391 8.57967 8.58721 8.59089 8.60607 Alpha virt. eigenvalues -- 8.60620 8.63832 8.67153 8.67563 8.71248 Alpha virt. eigenvalues -- 8.73498 8.79381 8.85617 8.85837 8.87793 Alpha virt. eigenvalues -- 8.89213 8.90311 8.90619 8.91635 8.91862 Alpha virt. eigenvalues -- 8.93704 8.96614 8.98318 8.98389 9.00730 Alpha virt. eigenvalues -- 9.02185 9.03770 9.05683 9.06111 9.07392 Alpha virt. eigenvalues -- 9.08785 9.13331 9.13513 9.13701 9.16700 Alpha virt. eigenvalues -- 9.17290 9.23336 9.31698 9.42969 9.43551 Alpha virt. eigenvalues -- 9.48900 9.67521 9.73146 9.73938 9.76470 Alpha virt. eigenvalues -- 9.78344 9.80094 9.81692 9.83509 9.84793 Alpha virt. eigenvalues -- 9.84956 9.87738 9.89388 9.89577 9.90939 Alpha virt. eigenvalues -- 9.91586 9.93684 9.95069 9.95205 10.11461 Alpha virt. eigenvalues -- 10.13009 10.13672 10.22343 10.22841 10.25514 Alpha virt. eigenvalues -- 10.28205 10.28447 10.32977 10.40672 10.41951 Alpha virt. eigenvalues -- 10.46065 10.46468 10.57777 10.59336 10.61371 Alpha virt. eigenvalues -- 10.63530 10.68689 10.71229 10.78269 11.01383 Alpha virt. eigenvalues -- 11.35775 11.35887 12.08805 12.29026 12.33182 Alpha virt. eigenvalues -- 12.33782 12.35242 12.35449 12.44291 13.28372 Alpha virt. eigenvalues -- 13.36050 13.38647 24.76585 28.76148 29.05199 Alpha virt. eigenvalues -- 29.09569 29.10649 29.14224 29.18859 38.10154 Alpha virt. eigenvalues -- 84.18536 148.13598 148.16250 148.16309 197.46202 Alpha virt. eigenvalues -- 451.22645 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929419 0.220796 -0.054153 -0.052120 -0.054153 0.237801 2 C 0.220796 4.665538 0.427324 0.434267 0.427324 -0.069166 3 H -0.054153 0.427324 0.636205 -0.022032 -0.012573 -0.003837 4 H -0.052120 0.434267 -0.022032 0.633329 -0.022032 0.003114 5 H -0.054153 0.427324 -0.012573 -0.022032 0.636205 -0.008558 6 C 0.237801 -0.069166 -0.003837 0.003114 -0.008558 4.636697 7 H -0.053148 0.003841 0.001029 0.006748 -0.000479 0.436930 8 H -0.052040 -0.005199 0.002851 0.001193 -0.000041 0.422683 9 H -0.055676 -0.009860 -0.000594 -0.000354 -0.000924 0.423620 10 C 0.237801 -0.069166 -0.008558 0.003114 -0.003837 -0.072731 11 H -0.052040 -0.005199 -0.000041 0.001193 0.002851 -0.008376 12 H -0.053148 0.003841 -0.000479 0.006748 0.001029 0.003948 13 H -0.055676 -0.009860 -0.000924 -0.000354 -0.000594 -0.004613 14 H 0.086218 -0.009889 0.003109 -0.002636 0.003109 -0.009087 15 S -0.050742 0.012190 0.001537 -0.000345 0.001537 0.004021 16 H 0.004414 -0.001073 0.000012 -0.000099 0.000012 0.000172 7 8 9 10 11 12 1 N -0.053148 -0.052040 -0.055676 0.237801 -0.052040 -0.053148 2 C 0.003841 -0.005199 -0.009860 -0.069166 -0.005199 0.003841 3 H 0.001029 0.002851 -0.000594 -0.008558 -0.000041 -0.000479 4 H 0.006748 0.001193 -0.000354 0.003114 0.001193 0.006748 5 H -0.000479 -0.000041 -0.000924 -0.003837 0.002851 0.001029 6 C 0.436930 0.422683 0.423620 -0.072731 -0.008376 0.003948 7 H 0.609881 -0.024082 -0.021147 0.003948 -0.000244 0.007843 8 H -0.024082 0.633214 -0.008312 -0.008376 -0.000935 -0.000244 9 H -0.021147 -0.008312 0.647905 -0.004613 -0.000038 0.001866 10 C 0.003948 -0.008376 -0.004613 4.636697 0.422683 0.436930 11 H -0.000244 -0.000935 -0.000038 0.422683 0.633214 -0.024082 12 H 0.007843 -0.000244 0.001866 0.436930 -0.024082 0.609881 13 H 0.001866 -0.000038 0.001329 0.423620 -0.008312 -0.021147 14 H -0.001622 0.002869 0.001221 -0.009087 0.002869 -0.001622 15 S -0.000144 0.001777 -0.000562 0.004021 0.001777 -0.000144 16 H 0.000069 0.000021 -0.000225 0.000172 0.000021 0.000069 13 14 15 16 1 N -0.055676 0.086218 -0.050742 0.004414 2 C -0.009860 -0.009889 0.012190 -0.001073 3 H -0.000924 0.003109 0.001537 0.000012 4 H -0.000354 -0.002636 -0.000345 -0.000099 5 H -0.000594 0.003109 0.001537 0.000012 6 C -0.004613 -0.009087 0.004021 0.000172 7 H 0.001866 -0.001622 -0.000144 0.000069 8 H -0.000038 0.002869 0.001777 0.000021 9 H 0.001329 0.001221 -0.000562 -0.000225 10 C 0.423620 -0.009087 0.004021 0.000172 11 H -0.008312 0.002869 0.001777 0.000021 12 H -0.021147 -0.001622 -0.000144 0.000069 13 H 0.647905 0.001221 -0.000562 -0.000225 14 H 0.001221 0.496047 0.294099 -0.003673 15 S -0.000562 0.294099 15.658332 0.343838 16 H -0.000225 -0.003673 0.343838 0.600216 Mulliken charges: 1 1 N -0.183552 2 C -0.015707 3 H 0.031124 4 H 0.010269 5 H 0.031124 6 C 0.007382 7 H 0.028710 8 H 0.034660 9 H 0.026365 10 C 0.007382 11 H 0.034660 12 H 0.028710 13 H 0.026365 14 H 0.146854 15 S -0.270628 16 H 0.056283 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183552 2 C 0.056810 6 C 0.097117 10 C 0.097117 15 S -0.067492 APT charges: 1 1 N -0.729822 2 C 0.324471 3 H -0.009432 4 H -0.083694 5 H -0.009432 6 C 0.323055 7 H -0.082180 8 H -0.007622 9 H -0.012836 10 C 0.323055 11 H -0.007622 12 H -0.082180 13 H -0.012836 14 H 0.361647 15 S -0.326747 16 H 0.032176 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.729822 2 C 0.221911 6 C 0.220417 10 C 0.220417 15 S 0.067076 Electronic spatial extent (au): = 929.4296 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6754 Y= -0.8414 Z= 0.0000 Tot= 2.8046 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8789 YY= -39.8839 ZZ= -42.9903 XY= -2.6751 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6279 YY= 3.3671 ZZ= 0.2608 XY= -2.6751 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1856 YYY= -1.8302 ZZZ= 0.0000 XYY= 1.6928 XXY= -8.3860 XXZ= 0.0000 XZZ= -6.1987 YZZ= -0.0285 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.7307 YYYY= -220.4886 ZZZZ= -219.7598 XXXY= -47.8543 XXXZ= 0.0000 YYYX= -26.7469 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.4852 XXZZ= -198.0496 YYZZ= -74.1101 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.5356 N-N= 2.356489466594D+02 E-N=-1.825788093017D+03 KE= 5.723965888708D+02 Exact polarizability: 90.661 0.693 74.252 0.000 0.000 75.359 Approx polarizability: 117.819 -0.404 106.415 0.000 0.000 102.996 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000025920 0.000292713 0.000000000 2 6 -0.003518222 0.000834553 0.000000000 3 1 -0.000383617 -0.000357575 -0.000623552 4 1 0.004310383 -0.000313877 0.000000000 5 1 -0.000383617 -0.000357575 0.000623552 6 6 0.002217511 0.000201755 -0.000461889 7 1 -0.002682854 -0.000081549 0.000193538 8 1 0.000225600 0.000213767 0.000377574 9 1 0.000215008 -0.000380873 -0.000002515 10 6 0.002217514 0.000201756 0.000461890 11 1 0.000225600 0.000213767 -0.000377575 12 1 -0.002682858 -0.000081549 -0.000193538 13 1 0.000215009 -0.000380873 0.000002515 14 1 -0.000016705 -0.000003845 0.000000000 15 16 0.000014097 -0.000001818 0.000000000 16 1 0.000001233 0.000001225 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004310383 RMS 0.001107307 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 35 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.7354912162 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.7244074563 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.37D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.74D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000259 -0.000004 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016553905 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68556981D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.94D+01 2.60D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.00D+00 6.38D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.76D-01 8.57D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.35D-04 4.48D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.41D-06 2.33D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.45D-09 9.48D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.51D-12 3.35D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.88D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 79.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83001 -14.33114 -10.19983 -10.19983 -10.19968 Alpha occ. eigenvalues -- -7.91255 -5.87540 -5.87232 -5.86762 -0.93945 Alpha occ. eigenvalues -- -0.72188 -0.72172 -0.71529 -0.60771 -0.48954 Alpha occ. eigenvalues -- -0.48380 -0.48357 -0.41749 -0.41067 -0.41008 Alpha occ. eigenvalues -- -0.38494 -0.37924 -0.37914 -0.34582 -0.24261 Alpha occ. eigenvalues -- -0.23635 Alpha virt. eigenvalues -- -0.01278 0.01031 0.01512 0.01707 0.03145 Alpha virt. eigenvalues -- 0.04161 0.04412 0.04815 0.05449 0.05925 Alpha virt. eigenvalues -- 0.06226 0.08313 0.08856 0.08942 0.10110 Alpha virt. eigenvalues -- 0.10631 0.10876 0.11519 0.12252 0.12480 Alpha virt. eigenvalues -- 0.13919 0.14123 0.16281 0.16646 0.16942 Alpha virt. eigenvalues -- 0.17498 0.18330 0.19564 0.19626 0.19759 Alpha virt. eigenvalues -- 0.19844 0.20406 0.20987 0.22015 0.22786 Alpha virt. eigenvalues -- 0.23268 0.24295 0.24883 0.25271 0.25649 Alpha virt. eigenvalues -- 0.26248 0.26554 0.26625 0.26654 0.27271 Alpha virt. eigenvalues -- 0.28116 0.28717 0.28749 0.28809 0.29525 Alpha virt. eigenvalues -- 0.29711 0.30104 0.31220 0.32459 0.32929 Alpha virt. eigenvalues -- 0.33411 0.33639 0.34380 0.34405 0.35689 Alpha virt. eigenvalues -- 0.35824 0.36519 0.36894 0.37198 0.37365 Alpha virt. eigenvalues -- 0.38239 0.38898 0.38910 0.40238 0.41348 Alpha virt. eigenvalues -- 0.42192 0.43007 0.43045 0.44219 0.44665 Alpha virt. eigenvalues -- 0.44821 0.46089 0.46123 0.47170 0.47650 Alpha virt. eigenvalues -- 0.48079 0.48729 0.49205 0.49889 0.49893 Alpha virt. eigenvalues -- 0.50984 0.52680 0.53922 0.54643 0.55588 Alpha virt. eigenvalues -- 0.55798 0.56287 0.56897 0.57599 0.58233 Alpha virt. eigenvalues -- 0.59801 0.59883 0.60198 0.61205 0.63783 Alpha virt. eigenvalues -- 0.64434 0.64692 0.65186 0.67478 0.67663 Alpha virt. eigenvalues -- 0.68016 0.73447 0.73711 0.74589 0.75060 Alpha virt. eigenvalues -- 0.76846 0.78269 0.78706 0.79455 0.81225 Alpha virt. eigenvalues -- 0.81913 0.82936 0.83225 0.84280 0.87200 Alpha virt. eigenvalues -- 0.87720 0.88261 0.88350 0.88941 0.91472 Alpha virt. eigenvalues -- 0.92783 0.93361 0.93382 0.96497 0.97398 Alpha virt. eigenvalues -- 0.99230 0.99308 1.00782 1.01085 1.02763 Alpha virt. eigenvalues -- 1.03016 1.03977 1.04668 1.04808 1.05957 Alpha virt. eigenvalues -- 1.06638 1.08895 1.09515 1.09852 1.10485 Alpha virt. eigenvalues -- 1.11257 1.12344 1.12933 1.13047 1.14229 Alpha virt. eigenvalues -- 1.16029 1.16185 1.17688 1.18737 1.19109 Alpha virt. eigenvalues -- 1.21210 1.23646 1.23773 1.24762 1.24841 Alpha virt. eigenvalues -- 1.25469 1.26166 1.26631 1.29943 1.31680 Alpha virt. eigenvalues -- 1.32290 1.32323 1.32915 1.36143 1.37577 Alpha virt. eigenvalues -- 1.37926 1.38365 1.40649 1.42117 1.44293 Alpha virt. eigenvalues -- 1.44388 1.45813 1.45903 1.47566 1.48030 Alpha virt. eigenvalues -- 1.49454 1.50061 1.50405 1.56878 1.57592 Alpha virt. eigenvalues -- 1.58764 1.60009 1.61023 1.61329 1.65628 Alpha virt. eigenvalues -- 1.66273 1.67845 1.73422 1.75810 1.80109 Alpha virt. eigenvalues -- 1.80442 1.83633 1.84210 1.84506 1.88827 Alpha virt. eigenvalues -- 1.89387 1.89891 1.95033 1.98660 1.99054 Alpha virt. eigenvalues -- 2.00174 2.03492 2.04111 2.04270 2.05708 Alpha virt. eigenvalues -- 2.06796 2.07838 2.09464 2.09961 2.13841 Alpha virt. eigenvalues -- 2.14788 2.14970 2.16375 2.16723 2.17085 Alpha virt. eigenvalues -- 2.17857 2.20442 2.20887 2.22413 2.23669 Alpha virt. eigenvalues -- 2.24244 2.26048 2.26075 2.27550 2.29446 Alpha virt. eigenvalues -- 2.30086 2.31794 2.33618 2.34151 2.34574 Alpha virt. eigenvalues -- 2.37252 2.38015 2.38695 2.40670 2.42933 Alpha virt. eigenvalues -- 2.44083 2.47546 2.48537 2.51389 2.52895 Alpha virt. eigenvalues -- 2.52914 2.54456 2.54607 2.55249 2.56146 Alpha virt. eigenvalues -- 2.56825 2.57460 2.58697 2.61035 2.62275 Alpha virt. eigenvalues -- 2.66758 2.68440 2.68442 2.69395 2.70364 Alpha virt. eigenvalues -- 2.70576 2.71246 2.71377 2.73848 2.77049 Alpha virt. eigenvalues -- 2.77866 2.79672 2.81090 2.82353 2.83658 Alpha virt. eigenvalues -- 2.84513 2.87835 2.87892 2.88127 2.90134 Alpha virt. eigenvalues -- 2.90200 2.92003 2.92815 2.93150 2.94457 Alpha virt. eigenvalues -- 2.95917 2.96335 2.96763 2.99460 2.99547 Alpha virt. eigenvalues -- 3.01330 3.01810 3.02317 3.03011 3.04661 Alpha virt. eigenvalues -- 3.05542 3.06791 3.07010 3.07697 3.09871 Alpha virt. eigenvalues -- 3.12655 3.15795 3.16947 3.17856 3.18435 Alpha virt. eigenvalues -- 3.19586 3.20644 3.24756 3.25288 3.26937 Alpha virt. eigenvalues -- 3.27765 3.31004 3.32045 3.33094 3.33333 Alpha virt. eigenvalues -- 3.33392 3.35220 3.36321 3.38801 3.40314 Alpha virt. eigenvalues -- 3.40546 3.41990 3.45060 3.45415 3.46440 Alpha virt. eigenvalues -- 3.47316 3.49850 3.50350 3.55297 3.55368 Alpha virt. eigenvalues -- 3.55508 3.55990 3.58626 3.59324 3.62685 Alpha virt. eigenvalues -- 3.63246 3.66677 3.67374 3.67578 3.69734 Alpha virt. eigenvalues -- 3.75259 3.75267 3.76673 3.76870 3.81493 Alpha virt. eigenvalues -- 3.82190 3.82607 3.90789 3.91619 3.91758 Alpha virt. eigenvalues -- 3.95507 3.96597 3.96998 3.97291 3.98236 Alpha virt. eigenvalues -- 4.00072 4.01737 4.03187 4.03960 4.07646 Alpha virt. eigenvalues -- 4.09059 4.09153 4.14348 4.14412 4.21147 Alpha virt. eigenvalues -- 4.21427 4.25043 4.26132 4.29455 4.37199 Alpha virt. eigenvalues -- 4.42515 4.44207 4.48390 4.48971 4.53754 Alpha virt. eigenvalues -- 4.60568 4.81946 4.83399 4.90739 5.10983 Alpha virt. eigenvalues -- 5.11398 5.15971 5.18539 5.28897 5.29126 Alpha virt. eigenvalues -- 5.46800 5.47017 5.52450 5.52537 5.57665 Alpha virt. eigenvalues -- 5.59181 5.69390 5.69574 5.72549 5.72919 Alpha virt. eigenvalues -- 5.77108 5.77459 5.77942 5.78202 5.79597 Alpha virt. eigenvalues -- 5.81886 5.82690 5.83571 5.83728 5.84114 Alpha virt. eigenvalues -- 5.85897 5.87644 5.90758 5.90959 5.91041 Alpha virt. eigenvalues -- 5.92969 5.93370 5.93524 5.94638 5.95307 Alpha virt. eigenvalues -- 6.00072 6.00178 6.05554 6.05997 6.06522 Alpha virt. eigenvalues -- 6.06946 6.07134 6.13772 6.15135 6.17724 Alpha virt. eigenvalues -- 6.21578 6.23499 6.24069 6.24116 6.26855 Alpha virt. eigenvalues -- 6.27435 6.28554 6.30434 6.31001 6.32737 Alpha virt. eigenvalues -- 6.34637 6.36334 6.36769 6.37407 6.38113 Alpha virt. eigenvalues -- 6.38912 6.39055 6.43572 6.46405 6.47135 Alpha virt. eigenvalues -- 6.47771 6.48112 6.50404 6.51400 6.52496 Alpha virt. eigenvalues -- 6.55662 6.56602 6.59994 6.65061 6.65834 Alpha virt. eigenvalues -- 6.68844 6.69061 6.70199 6.70902 6.75250 Alpha virt. eigenvalues -- 6.75721 6.76930 6.80646 6.80819 6.83006 Alpha virt. eigenvalues -- 6.83396 6.85173 6.87585 6.88428 6.94354 Alpha virt. eigenvalues -- 7.00154 7.01380 7.01926 7.05710 7.06200 Alpha virt. eigenvalues -- 7.09129 7.16929 7.17638 7.21936 7.24554 Alpha virt. eigenvalues -- 7.25914 7.37202 7.37753 7.38211 7.38792 Alpha virt. eigenvalues -- 7.40654 7.40738 7.41144 7.43101 7.44293 Alpha virt. eigenvalues -- 7.44748 7.48845 7.49073 7.49197 7.50301 Alpha virt. eigenvalues -- 7.50749 7.50757 7.51165 7.57504 7.57617 Alpha virt. eigenvalues -- 7.63686 7.66738 7.66992 7.69186 7.72677 Alpha virt. eigenvalues -- 7.73697 7.74226 7.75813 7.78507 7.80119 Alpha virt. eigenvalues -- 7.80379 7.81769 7.82593 7.85456 7.86322 Alpha virt. eigenvalues -- 7.86465 7.95720 7.96628 7.97086 7.98935 Alpha virt. eigenvalues -- 7.99077 8.00002 8.02122 8.03643 8.04238 Alpha virt. eigenvalues -- 8.05438 8.05884 8.07887 8.09635 8.13691 Alpha virt. eigenvalues -- 8.14252 8.15058 8.15089 8.17420 8.19084 Alpha virt. eigenvalues -- 8.19606 8.19887 8.22617 8.22757 8.24398 Alpha virt. eigenvalues -- 8.24714 8.27332 8.33984 8.36859 8.37079 Alpha virt. eigenvalues -- 8.39019 8.40013 8.40633 8.41528 8.42053 Alpha virt. eigenvalues -- 8.45260 8.46056 8.48567 8.49204 8.49984 Alpha virt. eigenvalues -- 8.50463 8.51608 8.51969 8.52287 8.53240 Alpha virt. eigenvalues -- 8.54844 8.57981 8.59053 8.59054 8.60834 Alpha virt. eigenvalues -- 8.60881 8.63958 8.67207 8.67838 8.71703 Alpha virt. eigenvalues -- 8.73459 8.79413 8.85806 8.85856 8.88174 Alpha virt. eigenvalues -- 8.90168 8.90568 8.90893 8.91597 8.91875 Alpha virt. eigenvalues -- 8.93746 8.97015 8.98462 8.98712 9.01057 Alpha virt. eigenvalues -- 9.02469 9.03984 9.05799 9.06666 9.07889 Alpha virt. eigenvalues -- 9.09389 9.13827 9.14082 9.14102 9.17304 Alpha virt. eigenvalues -- 9.17667 9.23404 9.32523 9.43312 9.43923 Alpha virt. eigenvalues -- 9.49472 9.68372 9.73590 9.74210 9.77833 Alpha virt. eigenvalues -- 9.80802 9.80932 9.82231 9.85286 9.85821 Alpha virt. eigenvalues -- 9.86423 9.89717 9.90314 9.90316 9.91920 Alpha virt. eigenvalues -- 9.92646 9.94309 9.95512 9.95952 10.13190 Alpha virt. eigenvalues -- 10.13592 10.14220 10.23006 10.23029 10.27702 Alpha virt. eigenvalues -- 10.28929 10.29082 10.33923 10.41290 10.44181 Alpha virt. eigenvalues -- 10.46541 10.47586 10.59070 10.59439 10.63659 Alpha virt. eigenvalues -- 10.64085 10.69028 10.71333 10.79403 11.01550 Alpha virt. eigenvalues -- 11.35858 11.35910 12.08171 12.28896 12.32453 Alpha virt. eigenvalues -- 12.33715 12.34916 12.35340 12.44314 13.31218 Alpha virt. eigenvalues -- 13.38945 13.39575 24.76618 28.76160 29.06280 Alpha virt. eigenvalues -- 29.10789 29.11088 29.14258 29.18948 38.10289 Alpha virt. eigenvalues -- 84.18568 148.15976 148.16466 148.16969 197.46336 Alpha virt. eigenvalues -- 451.22692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.931892 0.222842 -0.054359 -0.051933 -0.054359 0.237981 2 C 0.222842 4.661879 0.428394 0.433821 0.428394 -0.069366 3 H -0.054359 0.428394 0.636395 -0.022217 -0.012846 -0.003733 4 H -0.051933 0.433821 -0.022217 0.632942 -0.022217 0.002762 5 H -0.054359 0.428394 -0.012846 -0.022217 0.636395 -0.008523 6 C 0.237981 -0.069366 -0.003733 0.002762 -0.008523 4.635735 7 H -0.053113 0.003598 0.001025 0.006676 -0.000470 0.436878 8 H -0.051989 -0.005285 0.002844 0.001150 -0.000029 0.422794 9 H -0.055742 -0.009976 -0.000606 -0.000353 -0.000931 0.423708 10 C 0.237981 -0.069366 -0.008523 0.002762 -0.003733 -0.072899 11 H -0.051989 -0.005285 -0.000029 0.001150 0.002844 -0.008305 12 H -0.053113 0.003598 -0.000470 0.006676 0.001025 0.003956 13 H -0.055742 -0.009976 -0.000931 -0.000353 -0.000606 -0.004637 14 H 0.085899 -0.009649 0.003056 -0.002560 0.003056 -0.009020 15 S -0.050783 0.012195 0.001481 -0.000364 0.001481 0.004069 16 H 0.004375 -0.001068 0.000012 -0.000101 0.000012 0.000179 7 8 9 10 11 12 1 N -0.053113 -0.051989 -0.055742 0.237981 -0.051989 -0.053113 2 C 0.003598 -0.005285 -0.009976 -0.069366 -0.005285 0.003598 3 H 0.001025 0.002844 -0.000606 -0.008523 -0.000029 -0.000470 4 H 0.006676 0.001150 -0.000353 0.002762 0.001150 0.006676 5 H -0.000470 -0.000029 -0.000931 -0.003733 0.002844 0.001025 6 C 0.436878 0.422794 0.423708 -0.072899 -0.008305 0.003956 7 H 0.610213 -0.024227 -0.021146 0.003956 -0.000238 0.007853 8 H -0.024227 0.633111 -0.008333 -0.008305 -0.000931 -0.000238 9 H -0.021146 -0.008333 0.648020 -0.004637 -0.000015 0.001892 10 C 0.003956 -0.008305 -0.004637 4.635735 0.422794 0.436878 11 H -0.000238 -0.000931 -0.000015 0.422794 0.633111 -0.024227 12 H 0.007853 -0.000238 0.001892 0.436878 -0.024227 0.610213 13 H 0.001892 -0.000015 0.001376 0.423708 -0.008333 -0.021146 14 H -0.001616 0.002866 0.001223 -0.009020 0.002866 -0.001616 15 S -0.000136 0.001806 -0.000563 0.004069 0.001806 -0.000136 16 H 0.000070 0.000022 -0.000228 0.000179 0.000022 0.000070 13 14 15 16 1 N -0.055742 0.085899 -0.050783 0.004375 2 C -0.009976 -0.009649 0.012195 -0.001068 3 H -0.000931 0.003056 0.001481 0.000012 4 H -0.000353 -0.002560 -0.000364 -0.000101 5 H -0.000606 0.003056 0.001481 0.000012 6 C -0.004637 -0.009020 0.004069 0.000179 7 H 0.001892 -0.001616 -0.000136 0.000070 8 H -0.000015 0.002866 0.001806 0.000022 9 H 0.001376 0.001223 -0.000563 -0.000228 10 C 0.423708 -0.009020 0.004069 0.000179 11 H -0.008333 0.002866 0.001806 0.000022 12 H -0.021146 -0.001616 -0.000136 0.000070 13 H 0.648020 0.001223 -0.000563 -0.000228 14 H 0.001223 0.495655 0.294031 -0.003731 15 S -0.000563 0.294031 15.658463 0.343886 16 H -0.000228 -0.003731 0.343886 0.600240 Mulliken charges: 1 1 N -0.187850 2 C -0.014751 3 H 0.030507 4 H 0.012160 5 H 0.030507 6 C 0.008419 7 H 0.028783 8 H 0.034761 9 H 0.026309 10 C 0.008419 11 H 0.034761 12 H 0.028783 13 H 0.026309 14 H 0.147336 15 S -0.270742 16 H 0.056289 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.187850 2 C 0.058423 6 C 0.098272 10 C 0.098272 15 S -0.067117 APT charges: 1 1 N -0.725723 2 C 0.316921 3 H -0.008706 4 H -0.079426 5 H -0.008706 6 C 0.322748 7 H -0.082582 8 H -0.007757 9 H -0.012946 10 C 0.322748 11 H -0.007757 12 H -0.082582 13 H -0.012946 14 H 0.361416 15 S -0.326840 16 H 0.032139 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.725723 2 C 0.220083 6 C 0.219463 10 C 0.219463 15 S 0.066714 Electronic spatial extent (au): = 929.1294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6944 Y= -0.8308 Z= 0.0000 Tot= 2.8196 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8147 YY= -39.8603 ZZ= -42.9850 XY= -2.7139 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5947 YY= 3.3597 ZZ= 0.2350 XY= -2.7139 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.4839 YYY= -1.7287 ZZZ= 0.0000 XYY= 1.5976 XXY= -8.2607 XXZ= 0.0000 XZZ= -6.2380 YZZ= -0.0007 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -881.6608 YYYY= -220.1936 ZZZZ= -219.7608 XXXY= -48.2837 XXXZ= 0.0000 YYYX= -27.0413 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.1633 XXZZ= -197.9005 YYZZ= -74.0833 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6207 N-N= 2.357244074563D+02 E-N=-1.825963173208D+03 KE= 5.724228818223D+02 Exact polarizability: 90.321 0.794 74.123 0.000 0.000 75.293 Approx polarizability: 117.299 -0.307 106.244 0.000 0.000 102.876 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000337894 -0.000024090 0.000000000 2 6 0.003202770 -0.000736338 0.000000000 3 1 0.000277171 0.000263249 0.000438533 4 1 -0.003857620 0.000378247 0.000000000 5 1 0.000277171 0.000263249 -0.000438533 6 6 0.002683186 0.000294043 -0.000524704 7 1 -0.003219865 -0.000151583 0.000291747 8 1 0.000220915 0.000188520 0.000346431 9 1 0.000218255 -0.000402789 0.000008924 10 6 0.002683185 0.000294043 0.000524704 11 1 0.000220915 0.000188520 -0.000346431 12 1 -0.003219865 -0.000151583 -0.000291747 13 1 0.000218255 -0.000402789 -0.000008924 14 1 -0.000236704 -0.000025014 0.000000000 15 16 0.000193147 0.000015032 0.000000000 16 1 0.000001189 0.000009282 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003857620 RMS 0.001151200 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 36 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.5706249670 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.5595319549 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.46D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 8.09D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= -0.000259 0.000004 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016555228 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0029 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68648188D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 7.04D+01 2.63D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.78D-01 8.61D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.66D-04 4.68D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.62D-06 2.42D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.75D-09 1.00D-05. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.75D-12 3.48D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.92D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83029 -14.33205 -10.20154 -10.20142 -10.20141 Alpha occ. eigenvalues -- -7.91281 -5.87566 -5.87258 -5.86788 -0.93990 Alpha occ. eigenvalues -- -0.72105 -0.72103 -0.71544 -0.60660 -0.48886 Alpha occ. eigenvalues -- -0.48367 -0.48339 -0.41742 -0.40914 -0.40846 Alpha occ. eigenvalues -- -0.38490 -0.37939 -0.37929 -0.34599 -0.24282 Alpha occ. eigenvalues -- -0.23681 Alpha virt. eigenvalues -- -0.01296 0.01022 0.01491 0.01688 0.03129 Alpha virt. eigenvalues -- 0.04151 0.04401 0.04786 0.05417 0.05907 Alpha virt. eigenvalues -- 0.06208 0.08291 0.08837 0.08919 0.10082 Alpha virt. eigenvalues -- 0.10598 0.10746 0.11404 0.12234 0.12446 Alpha virt. eigenvalues -- 0.13886 0.14094 0.16253 0.16632 0.16926 Alpha virt. eigenvalues -- 0.17494 0.18298 0.19521 0.19605 0.19746 Alpha virt. eigenvalues -- 0.19809 0.20370 0.20955 0.21964 0.22744 Alpha virt. eigenvalues -- 0.23193 0.24252 0.24838 0.25244 0.25570 Alpha virt. eigenvalues -- 0.26141 0.26489 0.26598 0.26613 0.27244 Alpha virt. eigenvalues -- 0.28054 0.28568 0.28708 0.28709 0.29506 Alpha virt. eigenvalues -- 0.29668 0.30056 0.31204 0.32407 0.32908 Alpha virt. eigenvalues -- 0.33390 0.33612 0.34338 0.34388 0.35672 Alpha virt. eigenvalues -- 0.35773 0.36465 0.36839 0.37151 0.37315 Alpha virt. eigenvalues -- 0.38201 0.38878 0.38879 0.40227 0.41340 Alpha virt. eigenvalues -- 0.42175 0.42971 0.43022 0.44186 0.44642 Alpha virt. eigenvalues -- 0.44781 0.46061 0.46082 0.47020 0.47582 Alpha virt. eigenvalues -- 0.48020 0.48658 0.49191 0.49881 0.49884 Alpha virt. eigenvalues -- 0.50943 0.52606 0.53938 0.54632 0.55544 Alpha virt. eigenvalues -- 0.55763 0.56295 0.56844 0.57604 0.58150 Alpha virt. eigenvalues -- 0.59736 0.59839 0.60206 0.61196 0.63746 Alpha virt. eigenvalues -- 0.64403 0.64587 0.65055 0.67418 0.67488 Alpha virt. eigenvalues -- 0.67895 0.73376 0.73618 0.74513 0.75011 Alpha virt. eigenvalues -- 0.76820 0.78265 0.78663 0.79440 0.81240 Alpha virt. eigenvalues -- 0.81886 0.82905 0.83202 0.84254 0.87182 Alpha virt. eigenvalues -- 0.87703 0.88177 0.88326 0.88863 0.91500 Alpha virt. eigenvalues -- 0.92772 0.93309 0.93367 0.96479 0.97370 Alpha virt. eigenvalues -- 0.99225 0.99303 1.00711 1.01097 1.02697 Alpha virt. eigenvalues -- 1.03036 1.03990 1.04647 1.04846 1.05917 Alpha virt. eigenvalues -- 1.06595 1.08884 1.09398 1.09840 1.10520 Alpha virt. eigenvalues -- 1.11167 1.12259 1.12906 1.12941 1.14222 Alpha virt. eigenvalues -- 1.15898 1.16065 1.17726 1.18750 1.19132 Alpha virt. eigenvalues -- 1.21174 1.23588 1.23723 1.24680 1.24764 Alpha virt. eigenvalues -- 1.25440 1.25926 1.26631 1.29940 1.31667 Alpha virt. eigenvalues -- 1.32205 1.32256 1.32920 1.36168 1.37590 Alpha virt. eigenvalues -- 1.37899 1.38307 1.40476 1.42126 1.44058 Alpha virt. eigenvalues -- 1.44207 1.45573 1.45777 1.46961 1.47857 Alpha virt. eigenvalues -- 1.49356 1.49641 1.50091 1.56928 1.57471 Alpha virt. eigenvalues -- 1.58788 1.59922 1.60943 1.61405 1.65420 Alpha virt. eigenvalues -- 1.66193 1.67760 1.73375 1.75755 1.80021 Alpha virt. eigenvalues -- 1.80351 1.83707 1.84151 1.84458 1.88674 Alpha virt. eigenvalues -- 1.89305 1.89763 1.94955 1.98650 1.99044 Alpha virt. eigenvalues -- 2.00182 2.03366 2.04009 2.04280 2.05698 Alpha virt. eigenvalues -- 2.06720 2.07740 2.09487 2.09892 2.13900 Alpha virt. eigenvalues -- 2.14752 2.14958 2.16064 2.16431 2.16951 Alpha virt. eigenvalues -- 2.17837 2.20368 2.20762 2.22298 2.23497 Alpha virt. eigenvalues -- 2.24172 2.26043 2.26158 2.27398 2.29381 Alpha virt. eigenvalues -- 2.29969 2.31658 2.33371 2.33993 2.34320 Alpha virt. eigenvalues -- 2.37076 2.37813 2.38448 2.40452 2.42886 Alpha virt. eigenvalues -- 2.43974 2.47413 2.48329 2.51241 2.52738 Alpha virt. eigenvalues -- 2.52742 2.54383 2.54620 2.55183 2.56119 Alpha virt. eigenvalues -- 2.56678 2.57437 2.58653 2.60931 2.62212 Alpha virt. eigenvalues -- 2.66696 2.68267 2.68358 2.69281 2.70087 Alpha virt. eigenvalues -- 2.70542 2.71090 2.71171 2.73698 2.76781 Alpha virt. eigenvalues -- 2.77590 2.79425 2.81098 2.82222 2.83524 Alpha virt. eigenvalues -- 2.84448 2.87653 2.87675 2.87819 2.89999 Alpha virt. eigenvalues -- 2.90014 2.91863 2.92398 2.92995 2.94151 Alpha virt. eigenvalues -- 2.95547 2.96056 2.96367 2.98646 2.99335 Alpha virt. eigenvalues -- 3.00866 3.01299 3.01753 3.02595 3.04041 Alpha virt. eigenvalues -- 3.05347 3.06622 3.06883 3.07325 3.09803 Alpha virt. eigenvalues -- 3.12746 3.15399 3.16567 3.17810 3.18437 Alpha virt. eigenvalues -- 3.19401 3.20427 3.24643 3.24965 3.26524 Alpha virt. eigenvalues -- 3.27794 3.30922 3.31100 3.32166 3.32829 Alpha virt. eigenvalues -- 3.32885 3.35252 3.36174 3.38616 3.39892 Alpha virt. eigenvalues -- 3.40276 3.41609 3.44761 3.44876 3.46078 Alpha virt. eigenvalues -- 3.46976 3.49603 3.50080 3.54943 3.54988 Alpha virt. eigenvalues -- 3.55416 3.55423 3.57928 3.58644 3.61929 Alpha virt. eigenvalues -- 3.62483 3.66522 3.67266 3.67388 3.69522 Alpha virt. eigenvalues -- 3.74690 3.75042 3.76191 3.76657 3.81045 Alpha virt. eigenvalues -- 3.81411 3.81795 3.90350 3.90358 3.90617 Alpha virt. eigenvalues -- 3.94969 3.95042 3.96204 3.96816 3.97788 Alpha virt. eigenvalues -- 3.99806 4.01473 4.02890 4.03647 4.07553 Alpha virt. eigenvalues -- 4.08950 4.09012 4.13752 4.13932 4.20977 Alpha virt. eigenvalues -- 4.21351 4.24806 4.25444 4.29472 4.37132 Alpha virt. eigenvalues -- 4.42482 4.44038 4.47683 4.48267 4.53459 Alpha virt. eigenvalues -- 4.60366 4.81437 4.82800 4.90400 5.10818 Alpha virt. eigenvalues -- 5.11189 5.15299 5.18437 5.28203 5.28392 Alpha virt. eigenvalues -- 5.45738 5.46056 5.52527 5.52631 5.57284 Alpha virt. eigenvalues -- 5.58339 5.68851 5.68990 5.72517 5.73318 Alpha virt. eigenvalues -- 5.76690 5.77226 5.77738 5.77861 5.79516 Alpha virt. eigenvalues -- 5.81789 5.82008 5.83297 5.83475 5.84017 Alpha virt. eigenvalues -- 5.85657 5.87423 5.90247 5.90473 5.90651 Alpha virt. eigenvalues -- 5.92480 5.92775 5.93261 5.94087 5.94911 Alpha virt. eigenvalues -- 5.99426 5.99545 6.04969 6.05425 6.05665 Alpha virt. eigenvalues -- 6.06162 6.06195 6.12897 6.13589 6.16795 Alpha virt. eigenvalues -- 6.20990 6.22700 6.23474 6.23497 6.25968 Alpha virt. eigenvalues -- 6.26505 6.27443 6.30162 6.30262 6.31890 Alpha virt. eigenvalues -- 6.32475 6.34431 6.34468 6.36260 6.38263 Alpha virt. eigenvalues -- 6.38522 6.39391 6.43061 6.45569 6.46203 Alpha virt. eigenvalues -- 6.47504 6.47844 6.50027 6.50780 6.52169 Alpha virt. eigenvalues -- 6.55146 6.55172 6.59681 6.64127 6.64774 Alpha virt. eigenvalues -- 6.68399 6.68518 6.69018 6.69856 6.74806 Alpha virt. eigenvalues -- 6.75164 6.76382 6.79388 6.80236 6.82449 Alpha virt. eigenvalues -- 6.82786 6.85083 6.87384 6.87817 6.94098 Alpha virt. eigenvalues -- 6.99741 7.01055 7.01664 7.05289 7.06496 Alpha virt. eigenvalues -- 7.08136 7.16158 7.17360 7.22233 7.24412 Alpha virt. eigenvalues -- 7.25510 7.35927 7.36272 7.36562 7.37227 Alpha virt. eigenvalues -- 7.38823 7.39537 7.39649 7.41847 7.42834 Alpha virt. eigenvalues -- 7.43194 7.47759 7.48048 7.48277 7.49439 Alpha virt. eigenvalues -- 7.49562 7.49875 7.50195 7.57027 7.57092 Alpha virt. eigenvalues -- 7.63138 7.66086 7.66289 7.68303 7.72555 Alpha virt. eigenvalues -- 7.73179 7.73688 7.75422 7.78015 7.80003 Alpha virt. eigenvalues -- 7.80292 7.81399 7.82326 7.84533 7.85619 Alpha virt. eigenvalues -- 7.86029 7.94948 7.95992 7.97000 7.98371 Alpha virt. eigenvalues -- 7.98502 7.99100 8.01969 8.03196 8.04067 Alpha virt. eigenvalues -- 8.05398 8.05660 8.07749 8.09118 8.12016 Alpha virt. eigenvalues -- 8.13219 8.14153 8.14246 8.16628 8.18101 Alpha virt. eigenvalues -- 8.18913 8.19002 8.21852 8.21954 8.22805 Alpha virt. eigenvalues -- 8.23372 8.26643 8.33597 8.35988 8.36124 Alpha virt. eigenvalues -- 8.38861 8.39266 8.39991 8.41130 8.41586 Alpha virt. eigenvalues -- 8.44617 8.45365 8.47457 8.47695 8.48541 Alpha virt. eigenvalues -- 8.49339 8.51278 8.51652 8.52071 8.52384 Alpha virt. eigenvalues -- 8.53786 8.57993 8.58709 8.58819 8.60282 Alpha virt. eigenvalues -- 8.60361 8.63635 8.66765 8.67485 8.70461 Alpha virt. eigenvalues -- 8.73478 8.79523 8.85282 8.85825 8.87641 Alpha virt. eigenvalues -- 8.88835 8.89080 8.90551 8.91524 8.91834 Alpha virt. eigenvalues -- 8.93624 8.96499 8.97629 8.98330 9.00220 Alpha virt. eigenvalues -- 9.01421 9.03253 9.05238 9.05744 9.06918 Alpha virt. eigenvalues -- 9.08498 9.12896 9.13067 9.13195 9.16107 Alpha virt. eigenvalues -- 9.16492 9.23204 9.30661 9.42566 9.43156 Alpha virt. eigenvalues -- 9.48217 9.67030 9.72200 9.72707 9.76078 Alpha virt. eigenvalues -- 9.77757 9.77888 9.80211 9.82391 9.83620 Alpha virt. eigenvalues -- 9.84383 9.86752 9.86884 9.87158 9.89181 Alpha virt. eigenvalues -- 9.89807 9.92781 9.94260 9.94641 10.11127 Alpha virt. eigenvalues -- 10.11586 10.12110 10.22105 10.22155 10.24207 Alpha virt. eigenvalues -- 10.26778 10.26847 10.31590 10.40226 10.41935 Alpha virt. eigenvalues -- 10.43322 10.44665 10.57358 10.57722 10.61045 Alpha virt. eigenvalues -- 10.61254 10.68083 10.71068 10.76723 11.01170 Alpha virt. eigenvalues -- 11.35737 11.35805 12.09581 12.30129 12.33469 Alpha virt. eigenvalues -- 12.33946 12.35297 12.35729 12.44204 13.26893 Alpha virt. eigenvalues -- 13.34118 13.34203 24.76548 28.76132 29.04531 Alpha virt. eigenvalues -- 29.08819 29.08874 29.14133 29.18805 38.10004 Alpha virt. eigenvalues -- 84.18500 148.13742 148.14189 148.14427 197.46053 Alpha virt. eigenvalues -- 451.22591 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.926556 0.221005 -0.054197 -0.052173 -0.054197 0.236508 2 C 0.221005 4.666212 0.427384 0.434256 0.427384 -0.068768 3 H -0.054197 0.427384 0.636229 -0.021959 -0.012597 -0.003723 4 H -0.052173 0.434256 -0.021959 0.632777 -0.021959 0.003289 5 H -0.054197 0.427384 -0.012597 -0.021959 0.636229 -0.008504 6 C 0.236508 -0.068768 -0.003723 0.003289 -0.008504 4.639742 7 H -0.053282 0.004002 0.001055 0.006771 -0.000476 0.437112 8 H -0.051746 -0.005281 0.002806 0.001166 -0.000046 0.421727 9 H -0.055572 -0.009936 -0.000616 -0.000362 -0.000923 0.422650 10 C 0.236508 -0.068768 -0.008504 0.003289 -0.003723 -0.072400 11 H -0.051746 -0.005281 -0.000046 0.001166 0.002806 -0.008312 12 H -0.053282 0.004002 -0.000476 0.006771 0.001055 0.004370 13 H -0.055572 -0.009936 -0.000923 -0.000362 -0.000616 -0.004600 14 H 0.086523 -0.009969 0.003081 -0.002663 0.003081 -0.009284 15 S -0.050864 0.012130 0.001507 -0.000359 0.001507 0.004010 16 H 0.004389 -0.001072 0.000012 -0.000099 0.000012 0.000181 7 8 9 10 11 12 1 N -0.053282 -0.051746 -0.055572 0.236508 -0.051746 -0.053282 2 C 0.004002 -0.005281 -0.009936 -0.068768 -0.005281 0.004002 3 H 0.001055 0.002806 -0.000616 -0.008504 -0.000046 -0.000476 4 H 0.006771 0.001166 -0.000362 0.003289 0.001166 0.006771 5 H -0.000476 -0.000046 -0.000923 -0.003723 0.002806 0.001055 6 C 0.437112 0.421727 0.422650 -0.072400 -0.008312 0.004370 7 H 0.609777 -0.023988 -0.020864 0.004370 -0.000248 0.007952 8 H -0.023988 0.633007 -0.008147 -0.008312 -0.000924 -0.000248 9 H -0.020864 -0.008147 0.647823 -0.004600 -0.000033 0.001900 10 C 0.004370 -0.008312 -0.004600 4.639742 0.421727 0.437112 11 H -0.000248 -0.000924 -0.000033 0.421727 0.633007 -0.023988 12 H 0.007952 -0.000248 0.001900 0.437112 -0.023988 0.609777 13 H 0.001900 -0.000033 0.001331 0.422650 -0.008147 -0.020864 14 H -0.001667 0.002925 0.001253 -0.009284 0.002925 -0.001667 15 S -0.000132 0.001786 -0.000533 0.004010 0.001786 -0.000132 16 H 0.000068 0.000022 -0.000224 0.000181 0.000022 0.000068 13 14 15 16 1 N -0.055572 0.086523 -0.050864 0.004389 2 C -0.009936 -0.009969 0.012130 -0.001072 3 H -0.000923 0.003081 0.001507 0.000012 4 H -0.000362 -0.002663 -0.000359 -0.000099 5 H -0.000616 0.003081 0.001507 0.000012 6 C -0.004600 -0.009284 0.004010 0.000181 7 H 0.001900 -0.001667 -0.000132 0.000068 8 H -0.000033 0.002925 0.001786 0.000022 9 H 0.001331 0.001253 -0.000533 -0.000224 10 C 0.422650 -0.009284 0.004010 0.000181 11 H -0.008147 0.002925 0.001786 0.000022 12 H -0.020864 -0.001667 -0.000132 0.000068 13 H 0.647823 0.001253 -0.000533 -0.000224 14 H 0.001253 0.496704 0.294065 -0.003587 15 S -0.000533 0.294065 15.658347 0.343788 16 H -0.000224 -0.003587 0.343788 0.600123 Mulliken charges: 1 1 N -0.178856 2 C -0.017366 3 H 0.030966 4 H 0.010451 5 H 0.030966 6 C 0.006001 7 H 0.027650 8 H 0.035284 9 H 0.026852 10 C 0.006001 11 H 0.035284 12 H 0.027650 13 H 0.026852 14 H 0.146309 15 S -0.270383 16 H 0.056340 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.178856 2 C 0.055017 6 C 0.095787 10 C 0.095787 15 S -0.067735 APT charges: 1 1 N -0.734718 2 C 0.323634 3 H -0.009148 4 H -0.082440 5 H -0.009148 6 C 0.328359 7 H -0.084878 8 H -0.008051 9 H -0.013249 10 C 0.328359 11 H -0.008051 12 H -0.084878 13 H -0.013249 14 H 0.361973 15 S -0.326683 16 H 0.032171 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.734718 2 C 0.222898 6 C 0.222180 10 C 0.222180 15 S 0.067461 Electronic spatial extent (au): = 929.7903 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6525 Y= -0.8322 Z= 0.0000 Tot= 2.7800 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9556 YY= -39.8950 ZZ= -43.0167 XY= -2.7099 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6665 YY= 3.3941 ZZ= 0.2724 XY= -2.7099 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.8272 YYY= -1.7484 ZZZ= 0.0000 XYY= 1.7560 XXY= -8.2652 XXZ= 0.0000 XZZ= -6.0880 YZZ= 0.0086 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -884.0093 YYYY= -220.5332 ZZZZ= -220.0541 XXXY= -48.2487 XXXZ= 0.0000 YYYX= -26.9965 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.7130 XXZZ= -198.4251 YYZZ= -74.1874 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6438 N-N= 2.355595319549D+02 E-N=-1.825580558939D+03 KE= 5.723654583623D+02 Exact polarizability: 91.062 0.780 74.345 0.000 0.000 75.502 Approx polarizability: 118.437 -0.319 106.566 0.000 0.000 103.189 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000344057 0.000024539 0.000000000 2 6 -0.003055343 0.000720321 0.000000000 3 1 -0.000276463 -0.000262488 -0.000436810 4 1 0.003710734 -0.000365038 0.000000000 5 1 -0.000276463 -0.000262488 0.000436810 6 6 -0.002579533 -0.000289192 0.000515437 7 1 0.003117325 0.000147418 -0.000283607 8 1 -0.000220558 -0.000187947 -0.000345658 9 1 -0.000217850 0.000401870 -0.000009069 10 6 -0.002579533 -0.000289192 -0.000515437 11 1 -0.000220558 -0.000187947 0.000345658 12 1 0.003117325 0.000147418 0.000283607 13 1 -0.000217850 0.000401870 0.000009069 14 1 0.000237368 0.000025193 0.000000000 15 16 -0.000193615 -0.000014848 0.000000000 16 1 -0.000000931 -0.000009491 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003710734 RMS 0.001109750 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 36 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6413609566 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6302724323 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.42D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000031 0.000124 0.000000 Rot= 1.000000 0.000000 0.000000 0.000025 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016550323 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68358509D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.37D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.76D-01 8.60D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.31D-04 4.54D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.44D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.60D-09 9.69D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.60D-12 3.39D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.88D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.81D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83014 -14.33162 -10.20164 -10.20029 -10.20028 Alpha occ. eigenvalues -- -7.91268 -5.87552 -5.87245 -5.86774 -0.93970 Alpha occ. eigenvalues -- -0.72170 -0.72098 -0.71535 -0.60708 -0.48925 Alpha occ. eigenvalues -- -0.48359 -0.48346 -0.41745 -0.40977 -0.40940 Alpha occ. eigenvalues -- -0.38479 -0.37941 -0.37897 -0.34590 -0.24270 Alpha occ. eigenvalues -- -0.23660 Alpha virt. eigenvalues -- -0.01289 0.01024 0.01502 0.01699 0.03138 Alpha virt. eigenvalues -- 0.04157 0.04400 0.04799 0.05432 0.05928 Alpha virt. eigenvalues -- 0.06201 0.08299 0.08842 0.08929 0.10096 Alpha virt. eigenvalues -- 0.10613 0.10820 0.11454 0.12243 0.12460 Alpha virt. eigenvalues -- 0.13907 0.14091 0.16263 0.16614 0.16947 Alpha virt. eigenvalues -- 0.17499 0.18311 0.19547 0.19610 0.19752 Alpha virt. eigenvalues -- 0.19818 0.20388 0.20972 0.21998 0.22763 Alpha virt. eigenvalues -- 0.23235 0.24292 0.24803 0.25262 0.25605 Alpha virt. eigenvalues -- 0.26199 0.26525 0.26608 0.26631 0.27252 Alpha virt. eigenvalues -- 0.28100 0.28645 0.28731 0.28758 0.29498 Alpha virt. eigenvalues -- 0.29690 0.30072 0.31213 0.32420 0.32912 Alpha virt. eigenvalues -- 0.33406 0.33619 0.34359 0.34396 0.35675 Alpha virt. eigenvalues -- 0.35797 0.36451 0.36867 0.37176 0.37341 Alpha virt. eigenvalues -- 0.38228 0.38885 0.38888 0.40237 0.41329 Alpha virt. eigenvalues -- 0.42178 0.42991 0.43017 0.44203 0.44660 Alpha virt. eigenvalues -- 0.44808 0.46074 0.46092 0.47097 0.47621 Alpha virt. eigenvalues -- 0.48054 0.48692 0.49166 0.49888 0.49894 Alpha virt. eigenvalues -- 0.50966 0.52627 0.53902 0.54672 0.55559 Alpha virt. eigenvalues -- 0.55788 0.56289 0.56885 0.57609 0.58188 Alpha virt. eigenvalues -- 0.59770 0.59868 0.60188 0.61197 0.63747 Alpha virt. eigenvalues -- 0.64404 0.64627 0.65125 0.67427 0.67572 Alpha virt. eigenvalues -- 0.67962 0.73412 0.73657 0.74534 0.75037 Alpha virt. eigenvalues -- 0.76835 0.78269 0.78674 0.79456 0.81248 Alpha virt. eigenvalues -- 0.81902 0.82887 0.83225 0.84251 0.87203 Alpha virt. eigenvalues -- 0.87738 0.88222 0.88316 0.88902 0.91475 Alpha virt. eigenvalues -- 0.92744 0.93334 0.93383 0.96481 0.97393 Alpha virt. eigenvalues -- 0.99227 0.99308 1.00723 1.01092 1.02710 Alpha virt. eigenvalues -- 1.03048 1.04013 1.04634 1.04834 1.05958 Alpha virt. eigenvalues -- 1.06600 1.08890 1.09460 1.09843 1.10481 Alpha virt. eigenvalues -- 1.11209 1.12313 1.12933 1.12979 1.14229 Alpha virt. eigenvalues -- 1.15968 1.16101 1.17708 1.18753 1.19114 Alpha virt. eigenvalues -- 1.21196 1.23594 1.23771 1.24714 1.24752 Alpha virt. eigenvalues -- 1.25434 1.26041 1.26636 1.29955 1.31703 Alpha virt. eigenvalues -- 1.32270 1.32272 1.32923 1.36154 1.37593 Alpha virt. eigenvalues -- 1.37860 1.38362 1.40596 1.42146 1.44194 Alpha virt. eigenvalues -- 1.44214 1.45715 1.45761 1.47216 1.47781 Alpha virt. eigenvalues -- 1.49497 1.49768 1.50335 1.56815 1.57544 Alpha virt. eigenvalues -- 1.58834 1.59995 1.60887 1.61411 1.65503 Alpha virt. eigenvalues -- 1.66223 1.67812 1.73417 1.75774 1.80058 Alpha virt. eigenvalues -- 1.80393 1.83687 1.84171 1.84453 1.88799 Alpha virt. eigenvalues -- 1.89361 1.89752 1.94990 1.98627 1.99088 Alpha virt. eigenvalues -- 2.00168 2.03446 2.04098 2.04256 2.05678 Alpha virt. eigenvalues -- 2.06772 2.07778 2.09462 2.09936 2.13886 Alpha virt. eigenvalues -- 2.14769 2.14915 2.16199 2.16571 2.17017 Alpha virt. eigenvalues -- 2.17829 2.20437 2.20808 2.22337 2.23515 Alpha virt. eigenvalues -- 2.24202 2.26015 2.26075 2.27550 2.29379 Alpha virt. eigenvalues -- 2.30037 2.31693 2.33493 2.34052 2.34469 Alpha virt. eigenvalues -- 2.37178 2.37915 2.38556 2.40526 2.42907 Alpha virt. eigenvalues -- 2.44017 2.47503 2.48383 2.51282 2.52779 Alpha virt. eigenvalues -- 2.52890 2.54353 2.54658 2.55193 2.56137 Alpha virt. eigenvalues -- 2.56744 2.57439 2.58696 2.60950 2.62246 Alpha virt. eigenvalues -- 2.66718 2.68363 2.68420 2.69301 2.70228 Alpha virt. eigenvalues -- 2.70560 2.71133 2.71295 2.73715 2.76775 Alpha virt. eigenvalues -- 2.77801 2.79582 2.81125 2.82321 2.83448 Alpha virt. eigenvalues -- 2.84443 2.87751 2.87809 2.87931 2.90061 Alpha virt. eigenvalues -- 2.90093 2.91989 2.92539 2.93079 2.94320 Alpha virt. eigenvalues -- 2.95826 2.96134 2.96436 2.99019 2.99374 Alpha virt. eigenvalues -- 3.01020 3.01458 3.01977 3.02815 3.04332 Alpha virt. eigenvalues -- 3.05587 3.06565 3.06992 3.07489 3.09828 Alpha virt. eigenvalues -- 3.12710 3.15635 3.16665 3.17845 3.18405 Alpha virt. eigenvalues -- 3.19485 3.20513 3.24642 3.25048 3.26806 Alpha virt. eigenvalues -- 3.27777 3.30982 3.31739 3.32537 3.33056 Alpha virt. eigenvalues -- 3.33061 3.35241 3.36160 3.38626 3.40062 Alpha virt. eigenvalues -- 3.40460 3.41679 3.45006 3.45049 3.46166 Alpha virt. eigenvalues -- 3.47154 3.49603 3.50249 3.54915 3.55157 Alpha virt. eigenvalues -- 3.55397 3.55839 3.58300 3.58846 3.62357 Alpha virt. eigenvalues -- 3.62757 3.66608 3.67336 3.67485 3.69536 Alpha virt. eigenvalues -- 3.75060 3.75252 3.76309 3.76626 3.81248 Alpha virt. eigenvalues -- 3.81888 3.81959 3.90606 3.90933 3.91080 Alpha virt. eigenvalues -- 3.94916 3.95850 3.96725 3.96994 3.97903 Alpha virt. eigenvalues -- 4.00095 4.01457 4.02994 4.03770 4.07579 Alpha virt. eigenvalues -- 4.09046 4.09048 4.14074 4.14172 4.21059 Alpha virt. eigenvalues -- 4.21293 4.24890 4.25706 4.29484 4.37170 Alpha virt. eigenvalues -- 4.42502 4.44092 4.47996 4.48663 4.53527 Alpha virt. eigenvalues -- 4.60479 4.81470 4.83261 4.90543 5.10877 Alpha virt. eigenvalues -- 5.11278 5.15570 5.18475 5.28479 5.28669 Alpha virt. eigenvalues -- 5.46062 5.46637 5.52389 5.52618 5.57470 Alpha virt. eigenvalues -- 5.58710 5.69120 5.69230 5.72456 5.73073 Alpha virt. eigenvalues -- 5.76930 5.77399 5.77811 5.77846 5.79632 Alpha virt. eigenvalues -- 5.81836 5.82351 5.83389 5.83594 5.84037 Alpha virt. eigenvalues -- 5.85790 5.87534 5.90544 5.90669 5.90700 Alpha virt. eigenvalues -- 5.92647 5.93024 5.93445 5.94349 5.95035 Alpha virt. eigenvalues -- 5.99528 5.99957 6.05111 6.05797 6.06102 Alpha virt. eigenvalues -- 6.06523 6.06563 6.13415 6.14056 6.17266 Alpha virt. eigenvalues -- 6.21302 6.22975 6.23601 6.23813 6.26262 Alpha virt. eigenvalues -- 6.27128 6.27833 6.30385 6.30478 6.32305 Alpha virt. eigenvalues -- 6.33689 6.35113 6.35359 6.37088 6.38044 Alpha virt. eigenvalues -- 6.38815 6.39103 6.43194 6.45329 6.47118 Alpha virt. eigenvalues -- 6.47533 6.48129 6.50090 6.51071 6.52371 Alpha virt. eigenvalues -- 6.55406 6.55828 6.59806 6.64483 6.65271 Alpha virt. eigenvalues -- 6.68375 6.68739 6.69460 6.70441 6.75047 Alpha virt. eigenvalues -- 6.75525 6.76463 6.79911 6.80430 6.82678 Alpha virt. eigenvalues -- 6.83126 6.85137 6.87518 6.88035 6.94221 Alpha virt. eigenvalues -- 6.99917 7.01240 7.01722 7.05455 7.06051 Alpha virt. eigenvalues -- 7.08865 7.16357 7.17449 7.22277 7.24279 Alpha virt. eigenvalues -- 7.25871 7.36165 7.36873 7.37508 7.37847 Alpha virt. eigenvalues -- 7.39469 7.39953 7.40249 7.42672 7.43682 Alpha virt. eigenvalues -- 7.43819 7.48154 7.48231 7.48605 7.49595 Alpha virt. eigenvalues -- 7.50264 7.50427 7.50802 7.57076 7.57430 Alpha virt. eigenvalues -- 7.63372 7.66161 7.66822 7.68681 7.72574 Alpha virt. eigenvalues -- 7.73365 7.73941 7.75584 7.78232 7.80157 Alpha virt. eigenvalues -- 7.80194 7.81481 7.82421 7.84897 7.86063 Alpha virt. eigenvalues -- 7.86215 7.95307 7.96436 7.97046 7.98484 Alpha virt. eigenvalues -- 7.98978 7.99141 8.02030 8.03604 8.04138 Alpha virt. eigenvalues -- 8.05411 8.05491 8.07651 8.09344 8.13426 Alpha virt. eigenvalues -- 8.13594 8.14191 8.14583 8.17082 8.18747 Alpha virt. eigenvalues -- 8.19244 8.19253 8.22227 8.22328 8.23658 Alpha virt. eigenvalues -- 8.23797 8.26928 8.33477 8.35944 8.36914 Alpha virt. eigenvalues -- 8.38935 8.39386 8.40448 8.41202 8.41910 Alpha virt. eigenvalues -- 8.45019 8.45652 8.47988 8.48380 8.49312 Alpha virt. eigenvalues -- 8.49466 8.51285 8.51874 8.52159 8.52743 Alpha virt. eigenvalues -- 8.54357 8.57924 8.58581 8.59090 8.60571 Alpha virt. eigenvalues -- 8.60577 8.63848 8.66777 8.67850 8.70996 Alpha virt. eigenvalues -- 8.73541 8.79408 8.85547 8.85832 8.87801 Alpha virt. eigenvalues -- 8.89115 8.90092 8.90623 8.91630 8.91782 Alpha virt. eigenvalues -- 8.93704 8.96725 8.98091 8.98389 9.00497 Alpha virt. eigenvalues -- 9.01911 9.03783 9.05697 9.06050 9.06948 Alpha virt. eigenvalues -- 9.08870 9.13269 9.13476 9.13497 9.16320 Alpha virt. eigenvalues -- 9.17341 9.23333 9.31508 9.42774 9.43450 Alpha virt. eigenvalues -- 9.48823 9.67615 9.73013 9.73793 9.75847 Alpha virt. eigenvalues -- 9.78395 9.79711 9.81405 9.83816 9.84568 Alpha virt. eigenvalues -- 9.84885 9.87663 9.88751 9.88896 9.90492 Alpha virt. eigenvalues -- 9.90623 9.93646 9.94306 9.95805 10.10910 Alpha virt. eigenvalues -- 10.12743 10.13631 10.22272 10.22699 10.26051 Alpha virt. eigenvalues -- 10.27381 10.27877 10.32686 10.40628 10.42156 Alpha virt. eigenvalues -- 10.44928 10.46421 10.57109 10.59410 10.60725 Alpha virt. eigenvalues -- 10.63409 10.68538 10.71218 10.77970 11.01356 Alpha virt. eigenvalues -- 11.35808 11.35845 12.09018 12.29461 12.33285 Alpha virt. eigenvalues -- 12.33549 12.35188 12.35860 12.44227 13.28223 Alpha virt. eigenvalues -- 13.35653 13.37649 24.76582 28.76149 29.05103 Alpha virt. eigenvalues -- 29.09245 29.10396 29.14199 29.18872 38.10133 Alpha virt. eigenvalues -- 84.18533 148.13533 148.15800 148.16025 197.46179 Alpha virt. eigenvalues -- 451.22639 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929217 0.220220 -0.054446 -0.052104 -0.054446 0.237942 2 C 0.220220 4.666559 0.428125 0.433154 0.428125 -0.069211 3 H -0.054446 0.428125 0.635480 -0.021747 -0.012627 -0.003342 4 H -0.052104 0.433154 -0.021747 0.633051 -0.021747 0.003006 5 H -0.054446 0.428125 -0.012627 -0.021747 0.635480 -0.008540 6 C 0.237942 -0.069211 -0.003342 0.003006 -0.008540 4.636903 7 H -0.053223 0.003849 0.001176 0.006711 -0.000462 0.437273 8 H -0.051778 -0.005318 0.002880 0.001070 -0.000032 0.422218 9 H -0.055611 -0.009937 -0.000605 -0.000359 -0.000920 0.422971 10 C 0.237942 -0.069211 -0.008540 0.003006 -0.003342 -0.072402 11 H -0.051778 -0.005318 -0.000032 0.001070 0.002880 -0.008329 12 H -0.053223 0.003849 -0.000462 0.006711 0.001176 0.004128 13 H -0.055611 -0.009937 -0.000920 -0.000359 -0.000605 -0.004800 14 H 0.086169 -0.009623 0.003070 -0.002621 0.003070 -0.009160 15 S -0.050817 0.012255 0.001542 -0.000352 0.001542 0.003994 16 H 0.004375 -0.001051 0.000014 -0.000100 0.000014 0.000179 7 8 9 10 11 12 1 N -0.053223 -0.051778 -0.055611 0.237942 -0.051778 -0.053223 2 C 0.003849 -0.005318 -0.009937 -0.069211 -0.005318 0.003849 3 H 0.001176 0.002880 -0.000605 -0.008540 -0.000032 -0.000462 4 H 0.006711 0.001070 -0.000359 0.003006 0.001070 0.006711 5 H -0.000462 -0.000032 -0.000920 -0.003342 0.002880 0.001176 6 C 0.437273 0.422218 0.422971 -0.072402 -0.008329 0.004128 7 H 0.609849 -0.024287 -0.021002 0.004128 -0.000256 0.007869 8 H -0.024287 0.633211 -0.008304 -0.008329 -0.000943 -0.000256 9 H -0.021002 -0.008304 0.648252 -0.004800 -0.000037 0.001874 10 C 0.004128 -0.008329 -0.004800 4.636903 0.422218 0.437273 11 H -0.000256 -0.000943 -0.000037 0.422218 0.633211 -0.024287 12 H 0.007869 -0.000256 0.001874 0.437273 -0.024287 0.609849 13 H 0.001874 -0.000037 0.001307 0.422971 -0.008304 -0.021002 14 H -0.001637 0.002926 0.001230 -0.009160 0.002926 -0.001637 15 S -0.000135 0.001790 -0.000544 0.003994 0.001790 -0.000135 16 H 0.000068 0.000020 -0.000226 0.000179 0.000020 0.000068 13 14 15 16 1 N -0.055611 0.086169 -0.050817 0.004375 2 C -0.009937 -0.009623 0.012255 -0.001051 3 H -0.000920 0.003070 0.001542 0.000014 4 H -0.000359 -0.002621 -0.000352 -0.000100 5 H -0.000605 0.003070 0.001542 0.000014 6 C -0.004800 -0.009160 0.003994 0.000179 7 H 0.001874 -0.001637 -0.000135 0.000068 8 H -0.000037 0.002926 0.001790 0.000020 9 H 0.001307 0.001230 -0.000544 -0.000226 10 C 0.422971 -0.009160 0.003994 0.000179 11 H -0.008304 0.002926 0.001790 0.000020 12 H -0.021002 -0.001637 -0.000135 0.000068 13 H 0.648252 0.001230 -0.000544 -0.000226 14 H 0.001230 0.496228 0.294033 -0.003658 15 S -0.000544 0.294033 15.658323 0.343823 16 H -0.000226 -0.003658 0.343823 0.600181 Mulliken charges: 1 1 N -0.182826 2 C -0.016529 3 H 0.030434 4 H 0.011608 5 H 0.030434 6 C 0.007169 7 H 0.028205 8 H 0.035169 9 H 0.026710 10 C 0.007168 11 H 0.035169 12 H 0.028205 13 H 0.026710 14 H 0.146614 15 S -0.270558 16 H 0.056320 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.182826 2 C 0.055947 6 C 0.097251 10 C 0.097251 15 S -0.067624 APT charges: 1 1 N -0.730410 2 C 0.322975 3 H -0.010105 4 H -0.080606 5 H -0.010105 6 C 0.324585 7 H -0.083859 8 H -0.007390 9 H -0.012739 10 C 0.324585 11 H -0.007390 12 H -0.083859 13 H -0.012739 14 H 0.361573 15 S -0.326671 16 H 0.032154 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730410 2 C 0.222160 6 C 0.220596 10 C 0.220596 15 S 0.067057 Electronic spatial extent (au): = 929.4838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6750 Y= -0.8385 Z= 0.0000 Tot= 2.8033 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8821 YY= -39.8903 ZZ= -42.9945 XY= -2.7137 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6265 YY= 3.3653 ZZ= 0.2611 XY= -2.7137 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1715 YYY= -1.8471 ZZZ= 0.0000 XYY= 1.6785 XXY= -8.2558 XXZ= 0.0000 XZZ= -6.1626 YZZ= -0.0289 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.7713 YYYY= -220.5749 ZZZZ= -219.8531 XXXY= -48.3327 XXXZ= 0.0000 YYYX= -26.9693 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.4353 XXZZ= -198.1727 YYZZ= -74.1185 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6156 N-N= 2.356302724323D+02 E-N=-1.825745425926D+03 KE= 5.723899746103D+02 Exact polarizability: 90.688 0.849 74.245 0.000 0.000 75.444 Approx polarizability: 117.866 -0.225 106.386 0.000 0.000 103.147 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000004875 0.000047999 0.000000000 2 6 0.003981226 0.003359733 0.000000000 3 1 -0.001380230 -0.001748370 -0.003252296 4 1 -0.001205792 0.000131973 0.000000000 5 1 -0.001380230 -0.001748370 0.003252296 6 6 -0.001439676 0.000585550 -0.001038052 7 1 0.000439914 0.000016516 -0.000039616 8 1 0.000507239 0.000699256 0.001127472 9 1 0.000484137 -0.001325538 -0.000046113 10 6 -0.001439675 0.000585550 0.001038052 11 1 0.000507239 0.000699256 -0.001127471 12 1 0.000439914 0.000016516 0.000039616 13 1 0.000484136 -0.001325537 0.000046113 14 1 0.000008432 0.000009418 0.000000000 15 16 -0.000013844 0.000001940 0.000000000 16 1 0.000002334 -0.000005891 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003981226 RMS 0.001250745 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 37 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6647470481 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6536587465 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.42D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= -0.000031 -0.000124 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000025 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016549267 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68808413D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.00D+00 6.40D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.78D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.73D-04 4.63D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.60D-06 2.37D-04. 33 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.58D-09 9.81D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.63D-12 3.45D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.83D-15 9.90D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 282 with 51 vectors. Isotropic polarizability for W= 0.000000 80.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33157 -10.20097 -10.20097 -10.19957 Alpha occ. eigenvalues -- -7.91269 -5.87553 -5.87246 -5.86775 -0.93965 Alpha occ. eigenvalues -- -0.72197 -0.72103 -0.71537 -0.60723 -0.48918 Alpha occ. eigenvalues -- -0.48402 -0.48334 -0.41745 -0.41005 -0.40915 Alpha occ. eigenvalues -- -0.38515 -0.37934 -0.37922 -0.34590 -0.24272 Alpha occ. eigenvalues -- -0.23656 Alpha virt. eigenvalues -- -0.01285 0.01029 0.01501 0.01696 0.03136 Alpha virt. eigenvalues -- 0.04156 0.04413 0.04802 0.05433 0.05904 Alpha virt. eigenvalues -- 0.06233 0.08304 0.08851 0.08931 0.10096 Alpha virt. eigenvalues -- 0.10616 0.10803 0.11469 0.12242 0.12466 Alpha virt. eigenvalues -- 0.13898 0.14127 0.16269 0.16665 0.16921 Alpha virt. eigenvalues -- 0.17493 0.18317 0.19538 0.19621 0.19753 Alpha virt. eigenvalues -- 0.19836 0.20388 0.20970 0.21981 0.22767 Alpha virt. eigenvalues -- 0.23226 0.24255 0.24916 0.25253 0.25615 Alpha virt. eigenvalues -- 0.26188 0.26524 0.26614 0.26630 0.27262 Alpha virt. eigenvalues -- 0.28071 0.28640 0.28725 0.28758 0.29532 Alpha virt. eigenvalues -- 0.29686 0.30086 0.31211 0.32447 0.32926 Alpha virt. eigenvalues -- 0.33395 0.33632 0.34359 0.34398 0.35686 Alpha virt. eigenvalues -- 0.35799 0.36532 0.36866 0.37172 0.37341 Alpha virt. eigenvalues -- 0.38213 0.38889 0.38903 0.40229 0.41359 Alpha virt. eigenvalues -- 0.42189 0.42985 0.43052 0.44203 0.44647 Alpha virt. eigenvalues -- 0.44794 0.46076 0.46113 0.47090 0.47611 Alpha virt. eigenvalues -- 0.48045 0.48693 0.49231 0.49879 0.49887 Alpha virt. eigenvalues -- 0.50961 0.52658 0.53959 0.54603 0.55573 Alpha virt. eigenvalues -- 0.55772 0.56294 0.56856 0.57594 0.58194 Alpha virt. eigenvalues -- 0.59767 0.59853 0.60214 0.61204 0.63785 Alpha virt. eigenvalues -- 0.64433 0.64654 0.65115 0.67471 0.67577 Alpha virt. eigenvalues -- 0.67948 0.73411 0.73673 0.74568 0.75033 Alpha virt. eigenvalues -- 0.76831 0.78267 0.78696 0.79439 0.81217 Alpha virt. eigenvalues -- 0.81897 0.82954 0.83203 0.84284 0.87181 Alpha virt. eigenvalues -- 0.87684 0.88216 0.88360 0.88905 0.91497 Alpha virt. eigenvalues -- 0.92804 0.93341 0.93367 0.96492 0.97375 Alpha virt. eigenvalues -- 0.99230 0.99305 1.00772 1.01088 1.02750 Alpha virt. eigenvalues -- 1.03001 1.03953 1.04683 1.04821 1.05917 Alpha virt. eigenvalues -- 1.06635 1.08889 1.09454 1.09852 1.10522 Alpha virt. eigenvalues -- 1.11215 1.12290 1.12906 1.13008 1.14224 Alpha virt. eigenvalues -- 1.15958 1.16147 1.17706 1.18735 1.19128 Alpha virt. eigenvalues -- 1.21188 1.23639 1.23726 1.24690 1.24893 Alpha virt. eigenvalues -- 1.25479 1.26052 1.26627 1.29927 1.31646 Alpha virt. eigenvalues -- 1.32260 1.32275 1.32907 1.36154 1.37572 Alpha virt. eigenvalues -- 1.37963 1.38309 1.40529 1.42103 1.44139 Alpha virt. eigenvalues -- 1.44345 1.45673 1.45962 1.47319 1.48102 Alpha virt. eigenvalues -- 1.49312 1.49927 1.50160 1.56992 1.57516 Alpha virt. eigenvalues -- 1.58714 1.59933 1.61078 1.61326 1.65549 Alpha virt. eigenvalues -- 1.66245 1.67793 1.73381 1.75793 1.80071 Alpha virt. eigenvalues -- 1.80400 1.83653 1.84191 1.84512 1.88703 Alpha virt. eigenvalues -- 1.89332 1.89908 1.94997 1.98683 1.99011 Alpha virt. eigenvalues -- 2.00188 2.03409 2.04021 2.04299 2.05725 Alpha virt. eigenvalues -- 2.06745 2.07798 2.09490 2.09917 2.13853 Alpha virt. eigenvalues -- 2.14770 2.15020 2.16237 2.16575 2.17018 Alpha virt. eigenvalues -- 2.17865 2.20377 2.20844 2.22376 2.23652 Alpha virt. eigenvalues -- 2.24210 2.26075 2.26160 2.27400 2.29444 Alpha virt. eigenvalues -- 2.30020 2.31763 2.33477 2.34111 2.34427 Alpha virt. eigenvalues -- 2.37144 2.37909 2.38586 2.40597 2.42911 Alpha virt. eigenvalues -- 2.44042 2.47455 2.48480 2.51342 2.52768 Alpha virt. eigenvalues -- 2.52860 2.54493 2.54570 2.55241 2.56125 Alpha virt. eigenvalues -- 2.56757 2.57455 2.58656 2.61016 2.62241 Alpha virt. eigenvalues -- 2.66735 2.68339 2.68379 2.69377 2.70226 Alpha virt. eigenvalues -- 2.70558 2.71202 2.71257 2.73836 2.77043 Alpha virt. eigenvalues -- 2.77660 2.79516 2.81064 2.82254 2.83740 Alpha virt. eigenvalues -- 2.84519 2.87722 2.87760 2.88026 2.90091 Alpha virt. eigenvalues -- 2.90108 2.91885 2.92672 2.93059 2.94296 Alpha virt. eigenvalues -- 2.95628 2.96171 2.96729 2.99087 2.99490 Alpha virt. eigenvalues -- 3.01221 3.01662 3.02086 3.02783 3.04368 Alpha virt. eigenvalues -- 3.05304 3.06835 3.06940 3.07533 3.09834 Alpha virt. eigenvalues -- 3.12685 3.15562 3.16847 3.17819 3.18460 Alpha virt. eigenvalues -- 3.19501 3.20560 3.24755 3.25202 3.26658 Alpha virt. eigenvalues -- 3.27781 3.30949 3.31409 3.32695 3.33171 Alpha virt. eigenvalues -- 3.33186 3.35240 3.36309 3.38783 3.40126 Alpha virt. eigenvalues -- 3.40353 3.41908 3.44830 3.45250 3.46336 Alpha virt. eigenvalues -- 3.47133 3.49865 3.50190 3.55166 3.55172 Alpha virt. eigenvalues -- 3.55521 3.55738 3.58271 3.59113 3.62560 Alpha virt. eigenvalues -- 3.62677 3.66577 3.67306 3.67490 3.69721 Alpha virt. eigenvalues -- 3.74899 3.75065 3.76540 3.76897 3.81377 Alpha virt. eigenvalues -- 3.81604 3.82456 3.90685 3.90956 3.91175 Alpha virt. eigenvalues -- 3.95509 3.95786 3.96496 3.97079 3.98238 Alpha virt. eigenvalues -- 3.99787 4.01786 4.03102 4.03832 4.07626 Alpha virt. eigenvalues -- 4.09026 4.09047 4.13932 4.14258 4.21063 Alpha virt. eigenvalues -- 4.21468 4.24990 4.25867 4.29449 4.37159 Alpha virt. eigenvalues -- 4.42496 4.44160 4.48083 4.48573 4.53674 Alpha virt. eigenvalues -- 4.60454 4.81912 4.82935 4.90597 5.10922 Alpha virt. eigenvalues -- 5.11313 5.15701 5.18503 5.28421 5.29026 Alpha virt. eigenvalues -- 5.46430 5.46471 5.52370 5.52787 5.57481 Alpha virt. eigenvalues -- 5.58820 5.69117 5.69338 5.72592 5.73148 Alpha virt. eigenvalues -- 5.76929 5.77391 5.77872 5.77995 5.79548 Alpha virt. eigenvalues -- 5.81843 5.82346 5.83275 5.83754 5.84170 Alpha virt. eigenvalues -- 5.85788 5.87533 5.90494 5.90835 5.90869 Alpha virt. eigenvalues -- 5.92987 5.93039 5.93187 5.94410 5.95112 Alpha virt. eigenvalues -- 5.99782 5.99992 6.05441 6.05467 6.06217 Alpha virt. eigenvalues -- 6.06580 6.06808 6.13298 6.14661 6.17184 Alpha virt. eigenvalues -- 6.21278 6.23137 6.23868 6.23889 6.26496 Alpha virt. eigenvalues -- 6.26853 6.28148 6.30159 6.30740 6.32399 Alpha virt. eigenvalues -- 6.33478 6.35637 6.35814 6.36527 6.38242 Alpha virt. eigenvalues -- 6.38644 6.39351 6.43452 6.46207 6.46666 Alpha virt. eigenvalues -- 6.47733 6.48009 6.50344 6.51150 6.52318 Alpha virt. eigenvalues -- 6.55450 6.55873 6.59822 6.64625 6.65272 Alpha virt. eigenvalues -- 6.68853 6.68894 6.69759 6.70304 6.75020 Alpha virt. eigenvalues -- 6.75365 6.76818 6.80227 6.80682 6.82803 Alpha virt. eigenvalues -- 6.83056 6.85114 6.87540 6.88137 6.94232 Alpha virt. eigenvalues -- 6.99975 7.01200 7.01854 7.06008 7.06154 Alpha virt. eigenvalues -- 7.08370 7.16617 7.17683 7.21892 7.24718 Alpha virt. eigenvalues -- 7.25590 7.36541 7.37176 7.37467 7.37972 Alpha virt. eigenvalues -- 7.39949 7.40211 7.40721 7.42185 7.43429 Alpha virt. eigenvalues -- 7.44220 7.48465 7.48913 7.48917 7.49687 Alpha virt. eigenvalues -- 7.50320 7.50518 7.50677 7.57285 7.57476 Alpha virt. eigenvalues -- 7.63449 7.66455 7.66638 7.68786 7.72660 Alpha virt. eigenvalues -- 7.73515 7.73968 7.75644 7.78265 7.79965 Alpha virt. eigenvalues -- 7.80483 7.81710 7.82482 7.85083 7.86015 Alpha virt. eigenvalues -- 7.86174 7.95384 7.96277 7.97033 7.98425 Alpha virt. eigenvalues -- 7.98926 7.99861 8.02043 8.03240 8.04239 Alpha virt. eigenvalues -- 8.05399 8.06010 8.08006 8.09325 8.13530 Alpha virt. eigenvalues -- 8.13666 8.14270 8.14726 8.17010 8.18616 Alpha virt. eigenvalues -- 8.19341 8.19434 8.22252 8.22508 8.23665 Alpha virt. eigenvalues -- 8.23791 8.26916 8.34067 8.35925 8.37179 Alpha virt. eigenvalues -- 8.38934 8.39840 8.40214 8.41455 8.41740 Alpha virt. eigenvalues -- 8.44906 8.45877 8.48128 8.48361 8.49633 Alpha virt. eigenvalues -- 8.49827 8.51653 8.51829 8.52169 8.53033 Alpha virt. eigenvalues -- 8.54324 8.57997 8.58809 8.59253 8.60546 Alpha virt. eigenvalues -- 8.60657 8.63752 8.67208 8.67473 8.71116 Alpha virt. eigenvalues -- 8.73404 8.79524 8.85615 8.85848 8.87944 Alpha virt. eigenvalues -- 8.89548 8.89931 8.90697 8.91496 8.91959 Alpha virt. eigenvalues -- 8.93661 8.96791 8.98309 8.98395 9.00813 Alpha virt. eigenvalues -- 9.01945 9.03523 9.05352 9.06156 9.07813 Alpha virt. eigenvalues -- 9.09088 9.13481 9.13657 9.13752 9.16831 Alpha virt. eigenvalues -- 9.17199 9.23277 9.31727 9.43092 9.43623 Alpha virt. eigenvalues -- 9.48873 9.67777 9.72689 9.73139 9.77825 Alpha virt. eigenvalues -- 9.79265 9.79570 9.81851 9.83829 9.84657 Alpha virt. eigenvalues -- 9.85669 9.87891 9.88605 9.89499 9.90380 Alpha virt. eigenvalues -- 9.91457 9.93009 9.94099 9.97333 10.11535 Alpha virt. eigenvalues -- 10.12182 10.14830 10.22501 10.22822 10.25955 Alpha virt. eigenvalues -- 10.27978 10.28022 10.32877 10.40868 10.43854 Alpha virt. eigenvalues -- 10.44886 10.46053 10.57973 10.59613 10.61283 Alpha virt. eigenvalues -- 10.63912 10.68698 10.71182 10.78587 11.01350 Alpha virt. eigenvalues -- 11.35787 11.35868 12.08992 12.29744 12.32825 Alpha virt. eigenvalues -- 12.32852 12.35002 12.35864 12.44297 13.28986 Alpha virt. eigenvalues -- 13.35533 13.38833 24.76584 28.76144 29.05421 Alpha virt. eigenvalues -- 29.09209 29.11018 29.14176 29.18877 38.10162 Alpha virt. eigenvalues -- 84.18535 148.14622 148.14677 148.17113 197.46213 Alpha virt. eigenvalues -- 451.22644 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929273 0.223608 -0.054089 -0.052015 -0.054089 0.236546 2 C 0.223608 4.661676 0.427640 0.434919 0.427640 -0.068924 3 H -0.054089 0.427640 0.637101 -0.022418 -0.012836 -0.004121 4 H -0.052015 0.434919 -0.022418 0.632677 -0.022418 0.003049 5 H -0.054089 0.427640 -0.012836 -0.022418 0.637101 -0.008480 6 C 0.236546 -0.068924 -0.004121 0.003049 -0.008480 4.638517 7 H -0.053185 0.003753 0.000903 0.006732 -0.000484 0.436724 8 H -0.051957 -0.005247 0.002762 0.001248 -0.000044 0.422311 9 H -0.055697 -0.009976 -0.000618 -0.000357 -0.000934 0.423389 10 C 0.236546 -0.068924 -0.008480 0.003049 -0.004121 -0.072894 11 H -0.051957 -0.005247 -0.000044 0.001248 0.002762 -0.008285 12 H -0.053185 0.003753 -0.000484 0.006732 0.000903 0.004203 13 H -0.055697 -0.009976 -0.000934 -0.000357 -0.000618 -0.004435 14 H 0.086252 -0.009983 0.003062 -0.002600 0.003062 -0.009138 15 S -0.050831 0.012073 0.001447 -0.000371 0.001447 0.004083 16 H 0.004389 -0.001088 0.000010 -0.000101 0.000010 0.000181 7 8 9 10 11 12 1 N -0.053185 -0.051957 -0.055697 0.236546 -0.051957 -0.053185 2 C 0.003753 -0.005247 -0.009976 -0.068924 -0.005247 0.003753 3 H 0.000903 0.002762 -0.000618 -0.008480 -0.000044 -0.000484 4 H 0.006732 0.001248 -0.000357 0.003049 0.001248 0.006732 5 H -0.000484 -0.000044 -0.000934 -0.004121 0.002762 0.000903 6 C 0.436724 0.422311 0.423389 -0.072894 -0.008285 0.004203 7 H 0.610159 -0.023921 -0.021005 0.004203 -0.000230 0.007935 8 H -0.023921 0.632896 -0.008182 -0.008285 -0.000912 -0.000230 9 H -0.021005 -0.008182 0.647581 -0.004435 -0.000011 0.001919 10 C 0.004203 -0.008285 -0.004435 4.638517 0.422311 0.436724 11 H -0.000230 -0.000912 -0.000011 0.422311 0.632896 -0.023921 12 H 0.007935 -0.000230 0.001919 0.436724 -0.023921 0.610159 13 H 0.001919 -0.000011 0.001401 0.423389 -0.008182 -0.021005 14 H -0.001645 0.002862 0.001244 -0.009138 0.002862 -0.001645 15 S -0.000133 0.001802 -0.000552 0.004083 0.001802 -0.000133 16 H 0.000069 0.000024 -0.000226 0.000181 0.000024 0.000069 13 14 15 16 1 N -0.055697 0.086252 -0.050831 0.004389 2 C -0.009976 -0.009983 0.012073 -0.001088 3 H -0.000934 0.003062 0.001447 0.000010 4 H -0.000357 -0.002600 -0.000371 -0.000101 5 H -0.000618 0.003062 0.001447 0.000010 6 C -0.004435 -0.009138 0.004083 0.000181 7 H 0.001919 -0.001645 -0.000133 0.000069 8 H -0.000011 0.002862 0.001802 0.000024 9 H 0.001401 0.001244 -0.000552 -0.000226 10 C 0.423389 -0.009138 0.004083 0.000181 11 H -0.008182 0.002862 0.001802 0.000024 12 H -0.021005 -0.001645 -0.000133 0.000069 13 H 0.647581 0.001244 -0.000552 -0.000226 14 H 0.001244 0.496119 0.294065 -0.003662 15 S -0.000552 0.294065 15.658488 0.343852 16 H -0.000226 -0.003662 0.343852 0.600183 Mulliken charges: 1 1 N -0.183912 2 C -0.015696 3 H 0.031097 4 H 0.010985 5 H 0.031097 6 C 0.007274 7 H 0.028207 8 H 0.034885 9 H 0.026459 10 C 0.007274 11 H 0.034885 12 H 0.028207 13 H 0.026459 14 H 0.147039 15 S -0.270569 16 H 0.056308 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183912 2 C 0.057484 6 C 0.096825 10 C 0.096825 15 S -0.067222 APT charges: 1 1 N -0.730046 2 C 0.317624 3 H -0.007760 4 H -0.081275 5 H -0.007760 6 C 0.326539 7 H -0.083610 8 H -0.008420 9 H -0.013459 10 C 0.326539 11 H -0.008420 12 H -0.083610 13 H -0.013459 14 H 0.361816 15 S -0.326854 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730046 2 C 0.220830 6 C 0.221049 10 C 0.221049 15 S 0.067117 Electronic spatial extent (au): = 929.4357 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6721 Y= -0.8247 Z= 0.0000 Tot= 2.7965 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8873 YY= -39.8653 ZZ= -43.0074 XY= -2.7101 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6340 YY= 3.3880 ZZ= 0.2460 XY= -2.7101 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1428 YYY= -1.6307 ZZZ= 0.0000 XYY= 1.6749 XXY= -8.2700 XXZ= 0.0000 XZZ= -6.1637 YZZ= 0.0366 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8884 YYYY= -220.1552 ZZZZ= -219.9638 XXXY= -48.2002 XXXZ= 0.0000 YYYX= -27.0681 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.4398 XXZZ= -198.1518 YYZZ= -74.1531 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6484 N-N= 2.356536587465D+02 E-N=-1.825798273126D+03 KE= 5.723983789670D+02 Exact polarizability: 90.694 0.725 74.223 0.000 0.000 75.352 Approx polarizability: 117.865 -0.399 106.426 0.000 0.000 102.922 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000006283 -0.000045148 0.000000000 2 6 -0.004063200 -0.003499503 0.000000000 3 1 0.001429691 0.001813615 0.003375106 4 1 0.001189085 -0.000127289 0.000000000 5 1 0.001429691 0.001813615 -0.003375106 6 6 0.001430105 -0.000576689 0.001023589 7 1 -0.000441935 -0.000016907 0.000040154 8 1 -0.000501109 -0.000690230 -0.001113008 9 1 -0.000478200 0.001308833 0.000045361 10 6 0.001430104 -0.000576689 -0.001023589 11 1 -0.000501109 -0.000690229 0.001113007 12 1 -0.000441935 -0.000016907 -0.000040154 13 1 -0.000478199 0.001308832 -0.000045361 14 1 -0.000007842 -0.000009168 0.000000000 15 16 0.000013201 -0.000001813 0.000000000 16 1 -0.000002066 0.000005679 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004063200 RMS 0.001280490 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 37 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6530549044 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6419664910 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 -0.000116 Rot= 1.000000 0.000005 0.000025 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016549766 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68567858D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.75D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.62D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.90D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33160 -10.20144 -10.20061 -10.19981 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93968 Alpha occ. eigenvalues -- -0.72185 -0.72099 -0.71536 -0.60716 -0.48921 Alpha occ. eigenvalues -- -0.48389 -0.48332 -0.41745 -0.40993 -0.40925 Alpha occ. eigenvalues -- -0.38498 -0.37939 -0.37908 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23658 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05433 0.05915 Alpha virt. eigenvalues -- 0.06218 0.08302 0.08846 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10615 0.10811 0.11462 0.12239 0.12467 Alpha virt. eigenvalues -- 0.13903 0.14109 0.16266 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17497 0.18314 0.19543 0.19616 0.19752 Alpha virt. eigenvalues -- 0.19827 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23230 0.24272 0.24860 0.25258 0.25610 Alpha virt. eigenvalues -- 0.26193 0.26525 0.26611 0.26631 0.27257 Alpha virt. eigenvalues -- 0.28085 0.28644 0.28719 0.28765 0.29515 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31212 0.32434 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34357 0.34398 0.35680 Alpha virt. eigenvalues -- 0.35798 0.36492 0.36864 0.37176 0.37341 Alpha virt. eigenvalues -- 0.38220 0.38887 0.38895 0.40233 0.41344 Alpha virt. eigenvalues -- 0.42184 0.42989 0.43033 0.44202 0.44654 Alpha virt. eigenvalues -- 0.44801 0.46075 0.46103 0.47094 0.47614 Alpha virt. eigenvalues -- 0.48051 0.48692 0.49198 0.49879 0.49895 Alpha virt. eigenvalues -- 0.50963 0.52643 0.53929 0.54638 0.55565 Alpha virt. eigenvalues -- 0.55781 0.56292 0.56870 0.57601 0.58191 Alpha virt. eigenvalues -- 0.59767 0.59863 0.60201 0.61200 0.63764 Alpha virt. eigenvalues -- 0.64418 0.64640 0.65122 0.67449 0.67576 Alpha virt. eigenvalues -- 0.67955 0.73411 0.73665 0.74550 0.75035 Alpha virt. eigenvalues -- 0.76833 0.78268 0.78685 0.79447 0.81233 Alpha virt. eigenvalues -- 0.81900 0.82920 0.83214 0.84267 0.87191 Alpha virt. eigenvalues -- 0.87711 0.88219 0.88338 0.88904 0.91486 Alpha virt. eigenvalues -- 0.92777 0.93307 0.93402 0.96487 0.97385 Alpha virt. eigenvalues -- 0.99225 0.99310 1.00747 1.01091 1.02730 Alpha virt. eigenvalues -- 1.03026 1.03983 1.04657 1.04828 1.05936 Alpha virt. eigenvalues -- 1.06618 1.08890 1.09456 1.09846 1.10503 Alpha virt. eigenvalues -- 1.11212 1.12301 1.12918 1.12995 1.14227 Alpha virt. eigenvalues -- 1.15958 1.16130 1.17707 1.18744 1.19121 Alpha virt. eigenvalues -- 1.21192 1.23612 1.23752 1.24705 1.24820 Alpha virt. eigenvalues -- 1.25457 1.26047 1.26632 1.29941 1.31674 Alpha virt. eigenvalues -- 1.32263 1.32275 1.32915 1.36154 1.37583 Alpha virt. eigenvalues -- 1.37909 1.38336 1.40559 1.42124 1.44151 Alpha virt. eigenvalues -- 1.44321 1.45654 1.45869 1.47258 1.47954 Alpha virt. eigenvalues -- 1.49409 1.49852 1.50247 1.56899 1.57532 Alpha virt. eigenvalues -- 1.58775 1.59963 1.60984 1.61370 1.65527 Alpha virt. eigenvalues -- 1.66233 1.67803 1.73399 1.75783 1.80064 Alpha virt. eigenvalues -- 1.80396 1.83669 1.84182 1.84482 1.88743 Alpha virt. eigenvalues -- 1.89357 1.89827 1.94993 1.98653 1.99050 Alpha virt. eigenvalues -- 2.00178 2.03428 2.04051 2.04286 2.05702 Alpha virt. eigenvalues -- 2.06757 2.07789 2.09475 2.09925 2.13869 Alpha virt. eigenvalues -- 2.14774 2.14965 2.16214 2.16580 2.17015 Alpha virt. eigenvalues -- 2.17848 2.20405 2.20826 2.22356 2.23581 Alpha virt. eigenvalues -- 2.24208 2.26038 2.26124 2.27477 2.29414 Alpha virt. eigenvalues -- 2.30025 2.31727 2.33489 2.34067 2.34459 Alpha virt. eigenvalues -- 2.37162 2.37912 2.38572 2.40561 2.42909 Alpha virt. eigenvalues -- 2.44029 2.47479 2.48432 2.51316 2.52734 Alpha virt. eigenvalues -- 2.52913 2.54414 2.54619 2.55220 2.56129 Alpha virt. eigenvalues -- 2.56752 2.57447 2.58675 2.60983 2.62243 Alpha virt. eigenvalues -- 2.66725 2.68347 2.68404 2.69338 2.70230 Alpha virt. eigenvalues -- 2.70556 2.71159 2.71284 2.73774 2.76914 Alpha virt. eigenvalues -- 2.77726 2.79553 2.81094 2.82284 2.83600 Alpha virt. eigenvalues -- 2.84477 2.87743 2.87772 2.87984 2.90041 Alpha virt. eigenvalues -- 2.90135 2.91938 2.92606 2.93071 2.94302 Alpha virt. eigenvalues -- 2.95664 2.96248 2.96560 2.99009 2.99483 Alpha virt. eigenvalues -- 3.01097 3.01571 3.02038 3.02797 3.04325 Alpha virt. eigenvalues -- 3.05446 3.06709 3.06978 3.07512 3.09830 Alpha virt. eigenvalues -- 3.12697 3.15593 3.16757 3.17833 3.18434 Alpha virt. eigenvalues -- 3.19494 3.20538 3.24697 3.25127 3.26725 Alpha virt. eigenvalues -- 3.27776 3.30961 3.31573 3.32586 3.33070 Alpha virt. eigenvalues -- 3.33208 3.35245 3.36238 3.38704 3.40082 Alpha virt. eigenvalues -- 3.40409 3.41794 3.44913 3.45158 3.46258 Alpha virt. eigenvalues -- 3.47143 3.49717 3.50227 3.54983 3.55169 Alpha virt. eigenvalues -- 3.55461 3.55852 3.58253 3.59004 3.62454 Alpha virt. eigenvalues -- 3.62717 3.66594 3.67305 3.67501 3.69627 Alpha virt. eigenvalues -- 3.74875 3.75260 3.76425 3.76769 3.81318 Alpha virt. eigenvalues -- 3.81665 3.82285 3.90655 3.90927 3.91125 Alpha virt. eigenvalues -- 3.95246 3.95858 3.96361 3.97238 3.98050 Alpha virt. eigenvalues -- 3.99951 4.01604 4.03049 4.03812 4.07603 Alpha virt. eigenvalues -- 4.09016 4.09067 4.14024 4.14192 4.21051 Alpha virt. eigenvalues -- 4.21395 4.24933 4.25793 4.29462 4.37167 Alpha virt. eigenvalues -- 4.42499 4.44125 4.48033 4.48623 4.53602 Alpha virt. eigenvalues -- 4.60467 4.81663 4.83127 4.90570 5.10902 Alpha virt. eigenvalues -- 5.11293 5.15636 5.18488 5.28427 5.28871 Alpha virt. eigenvalues -- 5.46195 5.46605 5.52365 5.52717 5.57476 Alpha virt. eigenvalues -- 5.58765 5.69122 5.69279 5.72524 5.73113 Alpha virt. eigenvalues -- 5.76920 5.77427 5.77845 5.77891 5.79592 Alpha virt. eigenvalues -- 5.81840 5.82349 5.83297 5.83740 5.84073 Alpha virt. eigenvalues -- 5.85789 5.87531 5.90507 5.90716 5.90833 Alpha virt. eigenvalues -- 5.92805 5.93029 5.93320 5.94390 5.95076 Alpha virt. eigenvalues -- 5.99632 5.99997 6.05183 6.05751 6.06117 Alpha virt. eigenvalues -- 6.06555 6.06700 6.13322 6.14381 6.17242 Alpha virt. eigenvalues -- 6.21269 6.23041 6.23776 6.23836 6.26373 Alpha virt. eigenvalues -- 6.26967 6.28023 6.30243 6.30640 6.32338 Alpha virt. eigenvalues -- 6.33585 6.35155 6.35801 6.36838 6.38211 Alpha virt. eigenvalues -- 6.38573 6.39304 6.43314 6.45659 6.47031 Alpha virt. eigenvalues -- 6.47570 6.48102 6.50238 6.51099 6.52335 Alpha virt. eigenvalues -- 6.55427 6.55856 6.59809 6.64550 6.65265 Alpha virt. eigenvalues -- 6.68559 6.68886 6.69584 6.70408 6.75027 Alpha virt. eigenvalues -- 6.75415 6.76670 6.80053 6.80565 6.82735 Alpha virt. eigenvalues -- 6.83099 6.85126 6.87530 6.88085 6.94228 Alpha virt. eigenvalues -- 6.99943 7.01188 7.01817 7.05704 7.06117 Alpha virt. eigenvalues -- 7.08623 7.16559 7.17499 7.22081 7.24489 Alpha virt. eigenvalues -- 7.25751 7.36371 7.37099 7.37279 7.38105 Alpha virt. eigenvalues -- 7.39690 7.40114 7.40279 7.42437 7.43550 Alpha virt. eigenvalues -- 7.44149 7.48228 7.48471 7.48926 7.49665 Alpha virt. eigenvalues -- 7.50136 7.50504 7.50832 7.57180 7.57455 Alpha virt. eigenvalues -- 7.63411 7.66260 7.66779 7.68734 7.72613 Alpha virt. eigenvalues -- 7.73434 7.73964 7.75613 7.78250 7.80001 Alpha virt. eigenvalues -- 7.80401 7.81582 7.82474 7.85001 7.85880 Alpha virt. eigenvalues -- 7.86333 7.95352 7.96341 7.97045 7.98423 Alpha virt. eigenvalues -- 7.98899 7.99583 8.02036 8.03386 8.04185 Alpha virt. eigenvalues -- 8.05403 8.05795 8.07812 8.09401 8.13287 Alpha virt. eigenvalues -- 8.13731 8.14241 8.14663 8.17066 8.18697 Alpha virt. eigenvalues -- 8.19243 8.19387 8.22249 8.22417 8.23650 Alpha virt. eigenvalues -- 8.23789 8.26932 8.33727 8.35985 8.36984 Alpha virt. eigenvalues -- 8.38963 8.39635 8.40317 8.41314 8.41843 Alpha virt. eigenvalues -- 8.44992 8.45726 8.48055 8.48462 8.49360 Alpha virt. eigenvalues -- 8.49696 8.51462 8.51780 8.52240 8.52881 Alpha virt. eigenvalues -- 8.54335 8.57972 8.58697 8.59147 8.60562 Alpha virt. eigenvalues -- 8.60625 8.63798 8.66958 8.67697 8.71062 Alpha virt. eigenvalues -- 8.73463 8.79473 8.85582 8.85843 8.87858 Alpha virt. eigenvalues -- 8.89327 8.90014 8.90672 8.91546 8.91884 Alpha virt. eigenvalues -- 8.93686 8.96760 8.98180 8.98407 9.00654 Alpha virt. eigenvalues -- 9.01914 9.03636 9.05533 9.06075 9.07454 Alpha virt. eigenvalues -- 9.08962 9.13341 9.13554 9.13686 9.16520 Alpha virt. eigenvalues -- 9.17308 9.23306 9.31620 9.42937 9.43535 Alpha virt. eigenvalues -- 9.48847 9.67680 9.72394 9.73846 9.76986 Alpha virt. eigenvalues -- 9.78765 9.79690 9.81620 9.83804 9.84646 Alpha virt. eigenvalues -- 9.85304 9.87820 9.88582 9.89243 9.90207 Alpha virt. eigenvalues -- 9.91243 9.92513 9.95073 9.96465 10.10972 Alpha virt. eigenvalues -- 10.12810 10.14135 10.22337 10.22812 10.25979 Alpha virt. eigenvalues -- 10.27660 10.27979 10.32800 10.40804 10.42810 Alpha virt. eigenvalues -- 10.44923 10.46356 10.57539 10.59510 10.60972 Alpha virt. eigenvalues -- 10.63682 10.68622 10.71196 10.78292 11.01353 Alpha virt. eigenvalues -- 11.35795 11.35859 12.09004 12.29587 12.32669 Alpha virt. eigenvalues -- 12.33709 12.34892 12.35960 12.44264 13.28570 Alpha virt. eigenvalues -- 13.35588 13.38277 24.76583 28.76146 29.05259 Alpha virt. eigenvalues -- 29.09203 29.10726 29.14196 29.18874 38.10147 Alpha virt. eigenvalues -- 84.18534 148.13924 148.15190 148.16770 197.46196 Alpha virt. eigenvalues -- 451.22642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929248 0.221926 -0.054316 -0.052064 -0.054241 0.238591 2 C 0.221926 4.663976 0.427762 0.434044 0.428025 -0.068743 3 H -0.054316 0.427762 0.636472 -0.021970 -0.012725 -0.003810 4 H -0.052064 0.434044 -0.021970 0.632874 -0.022201 0.002998 5 H -0.054241 0.428025 -0.012725 -0.022201 0.636145 -0.008533 6 C 0.238591 -0.068743 -0.003810 0.002998 -0.008533 4.635876 7 H -0.053195 0.003788 0.001076 0.006705 -0.000475 0.437589 8 H -0.051734 -0.005592 0.002748 0.001075 -0.000051 0.421937 9 H -0.055453 -0.009911 -0.000622 -0.000370 -0.000941 0.423016 10 C 0.235883 -0.069390 -0.008495 0.003059 -0.003643 -0.072652 11 H -0.051988 -0.004975 -0.000025 0.001241 0.002901 -0.008333 12 H -0.053207 0.003814 -0.000471 0.006739 0.001006 0.004153 13 H -0.055849 -0.009993 -0.000913 -0.000345 -0.000600 -0.004360 14 H 0.086210 -0.009806 0.003066 -0.002612 0.003069 -0.009190 15 S -0.050823 0.012163 0.001498 -0.000361 0.001490 0.003944 16 H 0.004382 -0.001070 0.000012 -0.000100 0.000013 0.000184 7 8 9 10 11 12 1 N -0.053195 -0.051734 -0.055453 0.235883 -0.051988 -0.053207 2 C 0.003788 -0.005592 -0.009911 -0.069390 -0.004975 0.003814 3 H 0.001076 0.002748 -0.000622 -0.008495 -0.000025 -0.000471 4 H 0.006705 0.001075 -0.000370 0.003059 0.001241 0.006739 5 H -0.000475 -0.000051 -0.000941 -0.003643 0.002901 0.001006 6 C 0.437589 0.421937 0.423016 -0.072652 -0.008333 0.004153 7 H 0.609719 -0.024255 -0.021290 0.004177 -0.000235 0.007901 8 H -0.024255 0.633714 -0.008413 -0.008280 -0.000927 -0.000252 9 H -0.021290 -0.008413 0.648373 -0.004881 -0.000032 0.001778 10 C 0.004177 -0.008280 -0.004881 4.639683 0.422580 0.436398 11 H -0.000235 -0.000927 -0.000032 0.422580 0.632372 -0.023953 12 H 0.007901 -0.000252 0.001778 0.436398 -0.023953 0.610280 13 H 0.002014 -0.000017 0.001349 0.423342 -0.008082 -0.020713 14 H -0.001638 0.002886 0.001259 -0.009106 0.002903 -0.001644 15 S -0.000132 0.001815 -0.000571 0.004133 0.001777 -0.000136 16 H 0.000068 0.000023 -0.000230 0.000176 0.000022 0.000069 13 14 15 16 1 N -0.055849 0.086210 -0.050823 0.004382 2 C -0.009993 -0.009806 0.012163 -0.001070 3 H -0.000913 0.003066 0.001498 0.000012 4 H -0.000345 -0.002612 -0.000361 -0.000100 5 H -0.000600 0.003069 0.001490 0.000013 6 C -0.004360 -0.009190 0.003944 0.000184 7 H 0.002014 -0.001638 -0.000132 0.000068 8 H -0.000017 0.002886 0.001815 0.000023 9 H 0.001349 0.001259 -0.000571 -0.000230 10 C 0.423342 -0.009106 0.004133 0.000176 11 H -0.008082 0.002903 0.001777 0.000022 12 H -0.020713 -0.001644 -0.000136 0.000069 13 H 0.647436 0.001214 -0.000524 -0.000222 14 H 0.001214 0.496172 0.294050 -0.003659 15 S -0.000524 0.294050 15.658405 0.343838 16 H -0.000222 -0.003659 0.343838 0.600181 Mulliken charges: 1 1 N -0.183370 2 C -0.016019 3 H 0.030712 4 H 0.011288 5 H 0.030762 6 C 0.007332 7 H 0.028184 8 H 0.035323 9 H 0.026938 10 C 0.007018 11 H 0.034756 12 H 0.028236 13 H 0.026263 14 H 0.146826 15 S -0.270564 16 H 0.056314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183370 2 C 0.056743 6 C 0.097777 10 C 0.096273 15 S -0.067424 APT charges: 1 1 N -0.730224 2 C 0.320279 3 H -0.009046 4 H -0.080934 5 H -0.008809 6 C 0.323389 7 H -0.083994 8 H -0.007070 9 H -0.012019 10 C 0.327747 11 H -0.008744 12 H -0.083478 13 H -0.014185 14 H 0.361692 15 S -0.326761 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730224 2 C 0.221491 6 C 0.220306 10 C 0.221340 15 S 0.067086 Electronic spatial extent (au): = 929.4596 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6736 Y= -0.8315 Z= 0.0064 Tot= 2.7999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8847 YY= -39.8777 ZZ= -43.0010 XY= -2.7120 XZ= 0.0025 YZ= -0.0121 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6302 YY= 3.3767 ZZ= 0.2535 XY= -2.7120 XZ= 0.0025 YZ= -0.0121 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1572 YYY= -1.7381 ZZZ= 0.1028 XYY= 1.6766 XXY= -8.2628 XXZ= -0.0087 XZZ= -6.1631 YZZ= 0.0041 YYZ= 0.0392 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8289 YYYY= -220.3646 ZZZZ= -219.9086 XXXY= -48.2665 XXXZ= 0.0716 YYYX= -27.0196 YYYZ= -0.0638 ZZZX= -0.0463 ZZZY= -0.1238 XXYY= -179.4374 XXZZ= -198.1622 YYZZ= -74.1358 XXYZ= 0.0028 YYXZ= -0.0184 ZZXY= -8.6323 N-N= 2.356419664910D+02 E-N=-1.825771884155D+03 KE= 5.723941864007D+02 Exact polarizability: 90.691 0.787 74.235 -0.062 -0.012 75.398 Approx polarizability: 117.865 -0.313 106.406 -0.085 -0.061 103.034 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000388 -0.000001331 -0.000041020 2 6 -0.000000163 0.000000326 0.000101641 3 1 -0.000025072 -0.000025448 -0.000043388 4 1 0.000000020 -0.000000016 0.000006915 5 1 0.000025115 0.000025288 -0.000043442 6 6 -0.003196012 0.001613403 -0.002236486 7 1 0.000934033 0.000052788 -0.000082570 8 1 0.001076619 0.001505454 0.002430001 9 1 0.001173556 -0.003163535 -0.000100004 10 6 0.003144674 -0.001556362 -0.002169124 11 1 -0.001048624 -0.001464082 0.002364128 12 1 -0.000944092 -0.000054327 -0.000084915 13 1 -0.001139781 0.003067772 -0.000096718 14 1 0.000000318 0.000000064 -0.000008856 15 16 -0.000000327 0.000000096 0.000005840 16 1 0.000000124 -0.000000091 -0.000002002 ------------------------------------------------------------------- Cartesian Forces: Max 0.003196012 RMS 0.001265860 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 38 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6530549054 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6419664920 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 0.000116 Rot= 1.000000 -0.000005 -0.000025 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016549766 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68567858D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.51D-04 4.58D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 31 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.75D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.63D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.97D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 280 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33160 -10.20144 -10.20061 -10.19981 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93968 Alpha occ. eigenvalues -- -0.72185 -0.72099 -0.71536 -0.60716 -0.48921 Alpha occ. eigenvalues -- -0.48389 -0.48332 -0.41745 -0.40993 -0.40925 Alpha occ. eigenvalues -- -0.38498 -0.37939 -0.37908 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23658 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05433 0.05915 Alpha virt. eigenvalues -- 0.06218 0.08302 0.08846 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10615 0.10811 0.11462 0.12239 0.12467 Alpha virt. eigenvalues -- 0.13903 0.14109 0.16266 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17497 0.18314 0.19543 0.19616 0.19752 Alpha virt. eigenvalues -- 0.19827 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23230 0.24272 0.24860 0.25258 0.25610 Alpha virt. eigenvalues -- 0.26193 0.26525 0.26611 0.26631 0.27257 Alpha virt. eigenvalues -- 0.28085 0.28644 0.28719 0.28765 0.29515 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31212 0.32434 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34357 0.34398 0.35680 Alpha virt. eigenvalues -- 0.35798 0.36492 0.36864 0.37176 0.37341 Alpha virt. eigenvalues -- 0.38220 0.38887 0.38895 0.40233 0.41344 Alpha virt. eigenvalues -- 0.42184 0.42989 0.43033 0.44202 0.44654 Alpha virt. eigenvalues -- 0.44801 0.46075 0.46103 0.47094 0.47614 Alpha virt. eigenvalues -- 0.48051 0.48692 0.49198 0.49879 0.49895 Alpha virt. eigenvalues -- 0.50963 0.52643 0.53929 0.54638 0.55565 Alpha virt. eigenvalues -- 0.55781 0.56292 0.56870 0.57601 0.58191 Alpha virt. eigenvalues -- 0.59767 0.59863 0.60201 0.61200 0.63764 Alpha virt. eigenvalues -- 0.64418 0.64640 0.65122 0.67449 0.67576 Alpha virt. eigenvalues -- 0.67955 0.73411 0.73665 0.74550 0.75035 Alpha virt. eigenvalues -- 0.76833 0.78268 0.78685 0.79447 0.81233 Alpha virt. eigenvalues -- 0.81900 0.82920 0.83214 0.84267 0.87191 Alpha virt. eigenvalues -- 0.87711 0.88219 0.88338 0.88904 0.91486 Alpha virt. eigenvalues -- 0.92777 0.93307 0.93402 0.96487 0.97385 Alpha virt. eigenvalues -- 0.99225 0.99310 1.00747 1.01091 1.02730 Alpha virt. eigenvalues -- 1.03026 1.03983 1.04657 1.04828 1.05936 Alpha virt. eigenvalues -- 1.06618 1.08890 1.09456 1.09846 1.10503 Alpha virt. eigenvalues -- 1.11212 1.12301 1.12918 1.12995 1.14227 Alpha virt. eigenvalues -- 1.15958 1.16130 1.17707 1.18744 1.19121 Alpha virt. eigenvalues -- 1.21192 1.23612 1.23752 1.24705 1.24820 Alpha virt. eigenvalues -- 1.25457 1.26047 1.26632 1.29941 1.31674 Alpha virt. eigenvalues -- 1.32263 1.32275 1.32915 1.36154 1.37583 Alpha virt. eigenvalues -- 1.37909 1.38336 1.40559 1.42124 1.44151 Alpha virt. eigenvalues -- 1.44321 1.45654 1.45869 1.47258 1.47954 Alpha virt. eigenvalues -- 1.49409 1.49852 1.50247 1.56899 1.57532 Alpha virt. eigenvalues -- 1.58775 1.59963 1.60984 1.61370 1.65527 Alpha virt. eigenvalues -- 1.66233 1.67803 1.73399 1.75783 1.80064 Alpha virt. eigenvalues -- 1.80396 1.83669 1.84182 1.84482 1.88743 Alpha virt. eigenvalues -- 1.89357 1.89827 1.94993 1.98653 1.99050 Alpha virt. eigenvalues -- 2.00178 2.03428 2.04051 2.04286 2.05702 Alpha virt. eigenvalues -- 2.06757 2.07789 2.09475 2.09925 2.13869 Alpha virt. eigenvalues -- 2.14774 2.14965 2.16214 2.16580 2.17015 Alpha virt. eigenvalues -- 2.17848 2.20405 2.20826 2.22356 2.23581 Alpha virt. eigenvalues -- 2.24208 2.26038 2.26124 2.27477 2.29414 Alpha virt. eigenvalues -- 2.30025 2.31727 2.33489 2.34067 2.34459 Alpha virt. eigenvalues -- 2.37162 2.37912 2.38572 2.40561 2.42909 Alpha virt. eigenvalues -- 2.44029 2.47479 2.48432 2.51316 2.52734 Alpha virt. eigenvalues -- 2.52913 2.54414 2.54619 2.55220 2.56129 Alpha virt. eigenvalues -- 2.56752 2.57447 2.58675 2.60983 2.62243 Alpha virt. eigenvalues -- 2.66725 2.68347 2.68404 2.69338 2.70230 Alpha virt. eigenvalues -- 2.70556 2.71159 2.71284 2.73774 2.76914 Alpha virt. eigenvalues -- 2.77726 2.79553 2.81094 2.82284 2.83600 Alpha virt. eigenvalues -- 2.84477 2.87743 2.87772 2.87984 2.90041 Alpha virt. eigenvalues -- 2.90135 2.91938 2.92606 2.93071 2.94302 Alpha virt. eigenvalues -- 2.95664 2.96248 2.96560 2.99009 2.99483 Alpha virt. eigenvalues -- 3.01097 3.01571 3.02038 3.02797 3.04325 Alpha virt. eigenvalues -- 3.05446 3.06709 3.06978 3.07512 3.09830 Alpha virt. eigenvalues -- 3.12697 3.15593 3.16757 3.17833 3.18434 Alpha virt. eigenvalues -- 3.19494 3.20538 3.24697 3.25127 3.26725 Alpha virt. eigenvalues -- 3.27776 3.30961 3.31573 3.32586 3.33070 Alpha virt. eigenvalues -- 3.33208 3.35245 3.36238 3.38704 3.40082 Alpha virt. eigenvalues -- 3.40409 3.41794 3.44913 3.45158 3.46258 Alpha virt. eigenvalues -- 3.47143 3.49717 3.50227 3.54983 3.55169 Alpha virt. eigenvalues -- 3.55461 3.55852 3.58253 3.59004 3.62454 Alpha virt. eigenvalues -- 3.62717 3.66594 3.67305 3.67501 3.69627 Alpha virt. eigenvalues -- 3.74875 3.75260 3.76425 3.76769 3.81318 Alpha virt. eigenvalues -- 3.81665 3.82285 3.90655 3.90927 3.91125 Alpha virt. eigenvalues -- 3.95246 3.95858 3.96361 3.97238 3.98050 Alpha virt. eigenvalues -- 3.99951 4.01604 4.03049 4.03812 4.07603 Alpha virt. eigenvalues -- 4.09016 4.09067 4.14024 4.14192 4.21051 Alpha virt. eigenvalues -- 4.21395 4.24933 4.25793 4.29462 4.37167 Alpha virt. eigenvalues -- 4.42499 4.44125 4.48033 4.48623 4.53602 Alpha virt. eigenvalues -- 4.60467 4.81663 4.83127 4.90570 5.10902 Alpha virt. eigenvalues -- 5.11293 5.15636 5.18488 5.28427 5.28871 Alpha virt. eigenvalues -- 5.46195 5.46605 5.52365 5.52717 5.57476 Alpha virt. eigenvalues -- 5.58765 5.69122 5.69279 5.72524 5.73113 Alpha virt. eigenvalues -- 5.76920 5.77427 5.77845 5.77891 5.79592 Alpha virt. eigenvalues -- 5.81840 5.82349 5.83297 5.83740 5.84073 Alpha virt. eigenvalues -- 5.85789 5.87531 5.90507 5.90716 5.90833 Alpha virt. eigenvalues -- 5.92805 5.93029 5.93320 5.94390 5.95076 Alpha virt. eigenvalues -- 5.99632 5.99997 6.05183 6.05751 6.06117 Alpha virt. eigenvalues -- 6.06555 6.06700 6.13322 6.14381 6.17242 Alpha virt. eigenvalues -- 6.21269 6.23041 6.23776 6.23836 6.26373 Alpha virt. eigenvalues -- 6.26967 6.28023 6.30243 6.30640 6.32338 Alpha virt. eigenvalues -- 6.33585 6.35155 6.35801 6.36838 6.38211 Alpha virt. eigenvalues -- 6.38573 6.39304 6.43314 6.45659 6.47031 Alpha virt. eigenvalues -- 6.47570 6.48102 6.50238 6.51099 6.52335 Alpha virt. eigenvalues -- 6.55427 6.55856 6.59809 6.64550 6.65265 Alpha virt. eigenvalues -- 6.68559 6.68886 6.69584 6.70408 6.75027 Alpha virt. eigenvalues -- 6.75415 6.76670 6.80053 6.80565 6.82735 Alpha virt. eigenvalues -- 6.83099 6.85126 6.87530 6.88085 6.94228 Alpha virt. eigenvalues -- 6.99943 7.01188 7.01817 7.05704 7.06117 Alpha virt. eigenvalues -- 7.08623 7.16559 7.17499 7.22081 7.24489 Alpha virt. eigenvalues -- 7.25751 7.36371 7.37099 7.37279 7.38105 Alpha virt. eigenvalues -- 7.39690 7.40114 7.40279 7.42437 7.43550 Alpha virt. eigenvalues -- 7.44149 7.48228 7.48471 7.48926 7.49665 Alpha virt. eigenvalues -- 7.50136 7.50504 7.50832 7.57180 7.57455 Alpha virt. eigenvalues -- 7.63411 7.66260 7.66779 7.68734 7.72613 Alpha virt. eigenvalues -- 7.73434 7.73964 7.75613 7.78250 7.80001 Alpha virt. eigenvalues -- 7.80401 7.81582 7.82474 7.85001 7.85880 Alpha virt. eigenvalues -- 7.86333 7.95352 7.96341 7.97045 7.98423 Alpha virt. eigenvalues -- 7.98899 7.99583 8.02036 8.03386 8.04185 Alpha virt. eigenvalues -- 8.05403 8.05795 8.07812 8.09401 8.13287 Alpha virt. eigenvalues -- 8.13731 8.14241 8.14663 8.17066 8.18697 Alpha virt. eigenvalues -- 8.19243 8.19387 8.22249 8.22417 8.23650 Alpha virt. eigenvalues -- 8.23789 8.26932 8.33727 8.35985 8.36984 Alpha virt. eigenvalues -- 8.38963 8.39635 8.40317 8.41314 8.41843 Alpha virt. eigenvalues -- 8.44992 8.45726 8.48055 8.48462 8.49360 Alpha virt. eigenvalues -- 8.49696 8.51462 8.51780 8.52240 8.52881 Alpha virt. eigenvalues -- 8.54335 8.57972 8.58697 8.59147 8.60562 Alpha virt. eigenvalues -- 8.60625 8.63798 8.66958 8.67697 8.71062 Alpha virt. eigenvalues -- 8.73463 8.79473 8.85582 8.85843 8.87858 Alpha virt. eigenvalues -- 8.89327 8.90014 8.90672 8.91546 8.91884 Alpha virt. eigenvalues -- 8.93686 8.96760 8.98180 8.98407 9.00654 Alpha virt. eigenvalues -- 9.01914 9.03636 9.05533 9.06075 9.07454 Alpha virt. eigenvalues -- 9.08962 9.13341 9.13554 9.13686 9.16520 Alpha virt. eigenvalues -- 9.17308 9.23306 9.31620 9.42937 9.43535 Alpha virt. eigenvalues -- 9.48847 9.67680 9.72394 9.73846 9.76986 Alpha virt. eigenvalues -- 9.78765 9.79690 9.81620 9.83804 9.84646 Alpha virt. eigenvalues -- 9.85304 9.87820 9.88582 9.89243 9.90207 Alpha virt. eigenvalues -- 9.91243 9.92513 9.95073 9.96465 10.10972 Alpha virt. eigenvalues -- 10.12810 10.14135 10.22337 10.22812 10.25979 Alpha virt. eigenvalues -- 10.27660 10.27979 10.32800 10.40804 10.42810 Alpha virt. eigenvalues -- 10.44923 10.46356 10.57539 10.59510 10.60972 Alpha virt. eigenvalues -- 10.63682 10.68622 10.71196 10.78292 11.01353 Alpha virt. eigenvalues -- 11.35795 11.35859 12.09004 12.29587 12.32669 Alpha virt. eigenvalues -- 12.33709 12.34892 12.35960 12.44264 13.28570 Alpha virt. eigenvalues -- 13.35588 13.38277 24.76583 28.76146 29.05259 Alpha virt. eigenvalues -- 29.09203 29.10726 29.14196 29.18874 38.10147 Alpha virt. eigenvalues -- 84.18534 148.13924 148.15190 148.16770 197.46196 Alpha virt. eigenvalues -- 451.22642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929248 0.221926 -0.054241 -0.052064 -0.054316 0.235883 2 C 0.221926 4.663976 0.428025 0.434044 0.427762 -0.069390 3 H -0.054241 0.428025 0.636145 -0.022201 -0.012725 -0.003643 4 H -0.052064 0.434044 -0.022201 0.632874 -0.021970 0.003059 5 H -0.054316 0.427762 -0.012725 -0.021970 0.636472 -0.008495 6 C 0.235883 -0.069390 -0.003643 0.003059 -0.008495 4.639683 7 H -0.053207 0.003814 0.001006 0.006739 -0.000471 0.436398 8 H -0.051988 -0.004975 0.002901 0.001241 -0.000025 0.422580 9 H -0.055849 -0.009993 -0.000600 -0.000345 -0.000913 0.423342 10 C 0.238591 -0.068743 -0.008533 0.002998 -0.003810 -0.072652 11 H -0.051734 -0.005592 -0.000051 0.001075 0.002748 -0.008280 12 H -0.053195 0.003788 -0.000475 0.006705 0.001076 0.004177 13 H -0.055453 -0.009911 -0.000941 -0.000370 -0.000622 -0.004881 14 H 0.086210 -0.009806 0.003069 -0.002612 0.003066 -0.009106 15 S -0.050823 0.012163 0.001490 -0.000361 0.001498 0.004133 16 H 0.004382 -0.001070 0.000013 -0.000100 0.000012 0.000176 7 8 9 10 11 12 1 N -0.053207 -0.051988 -0.055849 0.238591 -0.051734 -0.053195 2 C 0.003814 -0.004975 -0.009993 -0.068743 -0.005592 0.003788 3 H 0.001006 0.002901 -0.000600 -0.008533 -0.000051 -0.000475 4 H 0.006739 0.001241 -0.000345 0.002998 0.001075 0.006705 5 H -0.000471 -0.000025 -0.000913 -0.003810 0.002748 0.001076 6 C 0.436398 0.422580 0.423342 -0.072652 -0.008280 0.004177 7 H 0.610280 -0.023953 -0.020713 0.004153 -0.000252 0.007901 8 H -0.023953 0.632372 -0.008082 -0.008333 -0.000927 -0.000235 9 H -0.020713 -0.008082 0.647436 -0.004360 -0.000017 0.002014 10 C 0.004153 -0.008333 -0.004360 4.635876 0.421937 0.437589 11 H -0.000252 -0.000927 -0.000017 0.421937 0.633714 -0.024255 12 H 0.007901 -0.000235 0.002014 0.437589 -0.024255 0.609719 13 H 0.001778 -0.000032 0.001349 0.423016 -0.008413 -0.021290 14 H -0.001644 0.002903 0.001214 -0.009190 0.002886 -0.001638 15 S -0.000136 0.001777 -0.000524 0.003944 0.001815 -0.000132 16 H 0.000069 0.000022 -0.000222 0.000184 0.000023 0.000068 13 14 15 16 1 N -0.055453 0.086210 -0.050823 0.004382 2 C -0.009911 -0.009806 0.012163 -0.001070 3 H -0.000941 0.003069 0.001490 0.000013 4 H -0.000370 -0.002612 -0.000361 -0.000100 5 H -0.000622 0.003066 0.001498 0.000012 6 C -0.004881 -0.009106 0.004133 0.000176 7 H 0.001778 -0.001644 -0.000136 0.000069 8 H -0.000032 0.002903 0.001777 0.000022 9 H 0.001349 0.001214 -0.000524 -0.000222 10 C 0.423016 -0.009190 0.003944 0.000184 11 H -0.008413 0.002886 0.001815 0.000023 12 H -0.021290 -0.001638 -0.000132 0.000068 13 H 0.648373 0.001259 -0.000571 -0.000230 14 H 0.001259 0.496172 0.294050 -0.003659 15 S -0.000571 0.294050 15.658405 0.343838 16 H -0.000230 -0.003659 0.343838 0.600181 Mulliken charges: 1 1 N -0.183370 2 C -0.016019 3 H 0.030762 4 H 0.011288 5 H 0.030712 6 C 0.007018 7 H 0.028236 8 H 0.034756 9 H 0.026263 10 C 0.007332 11 H 0.035323 12 H 0.028184 13 H 0.026938 14 H 0.146826 15 S -0.270564 16 H 0.056314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183370 2 C 0.056743 6 C 0.096273 10 C 0.097777 15 S -0.067424 APT charges: 1 1 N -0.730224 2 C 0.320279 3 H -0.008809 4 H -0.080934 5 H -0.009046 6 C 0.327747 7 H -0.083478 8 H -0.008744 9 H -0.014185 10 C 0.323389 11 H -0.007070 12 H -0.083994 13 H -0.012019 14 H 0.361692 15 S -0.326761 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730224 2 C 0.221491 6 C 0.221340 10 C 0.220306 15 S 0.067086 Electronic spatial extent (au): = 929.4596 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6736 Y= -0.8315 Z= -0.0064 Tot= 2.7999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8847 YY= -39.8777 ZZ= -43.0010 XY= -2.7120 XZ= -0.0025 YZ= 0.0121 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6302 YY= 3.3767 ZZ= 0.2535 XY= -2.7120 XZ= -0.0025 YZ= 0.0121 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1572 YYY= -1.7381 ZZZ= -0.1028 XYY= 1.6766 XXY= -8.2628 XXZ= 0.0087 XZZ= -6.1631 YZZ= 0.0041 YYZ= -0.0392 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8289 YYYY= -220.3646 ZZZZ= -219.9086 XXXY= -48.2665 XXXZ= -0.0716 YYYX= -27.0196 YYYZ= 0.0638 ZZZX= 0.0463 ZZZY= 0.1238 XXYY= -179.4374 XXZZ= -198.1622 YYZZ= -74.1358 XXYZ= -0.0028 YYXZ= 0.0184 ZZXY= -8.6323 N-N= 2.356419664920D+02 E-N=-1.825771884157D+03 KE= 5.723941864009D+02 Exact polarizability: 90.691 0.787 74.235 0.062 0.012 75.398 Approx polarizability: 117.865 -0.313 106.406 0.085 0.061 103.034 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000388 -0.000001331 0.000041020 2 6 -0.000000162 0.000000327 -0.000101641 3 1 0.000025115 0.000025288 0.000043441 4 1 0.000000020 -0.000000016 -0.000006915 5 1 -0.000025072 -0.000025448 0.000043389 6 6 0.003144674 -0.001556362 0.002169123 7 1 -0.000944092 -0.000054327 0.000084915 8 1 -0.001048624 -0.001464082 -0.002364127 9 1 -0.001139781 0.003067771 0.000096718 10 6 -0.003196012 0.001613403 0.002236487 11 1 0.001076619 0.001505454 -0.002430002 12 1 0.000934034 0.000052788 0.000082570 13 1 0.001173556 -0.003163535 0.000100004 14 1 0.000000318 0.000000064 0.000008856 15 16 -0.000000327 0.000000097 -0.000005840 16 1 0.000000124 -0.000000091 0.000002002 ------------------------------------------------------------------- Cartesian Forces: Max 0.003196012 RMS 0.001265860 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 38 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.7295056275 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.7184182951 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.40D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= -0.000193 0.000027 0.000000 Rot= 1.000000 0.000000 0.000000 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016549148 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.66936221D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.00D+00 6.41D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.60D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.62D-04 4.59D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.55D-06 2.38D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.87D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.64D-12 3.43D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.82D-15 9.91D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 79.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83016 -14.33144 -10.19998 -10.19978 -10.19977 Alpha occ. eigenvalues -- -7.91269 -5.87553 -5.87246 -5.86776 -0.93952 Alpha occ. eigenvalues -- -0.72197 -0.72193 -0.71539 -0.60765 -0.48924 Alpha occ. eigenvalues -- -0.48409 -0.48387 -0.41748 -0.40991 -0.40932 Alpha occ. eigenvalues -- -0.38591 -0.37970 -0.37954 -0.34592 -0.24273 Alpha occ. eigenvalues -- -0.23645 Alpha virt. eigenvalues -- -0.01272 0.01030 0.01503 0.01701 0.03138 Alpha virt. eigenvalues -- 0.04161 0.04415 0.04806 0.05437 0.05946 Alpha virt. eigenvalues -- 0.06236 0.08315 0.08854 0.08938 0.10100 Alpha virt. eigenvalues -- 0.10626 0.10812 0.11456 0.12276 0.12495 Alpha virt. eigenvalues -- 0.13916 0.14149 0.16287 0.16662 0.16966 Alpha virt. eigenvalues -- 0.17511 0.18320 0.19546 0.19619 0.19757 Alpha virt. eigenvalues -- 0.19840 0.20404 0.20979 0.21998 0.22772 Alpha virt. eigenvalues -- 0.23230 0.24314 0.24900 0.25278 0.25631 Alpha virt. eigenvalues -- 0.26213 0.26548 0.26625 0.26642 0.27266 Alpha virt. eigenvalues -- 0.28131 0.28655 0.28756 0.28765 0.29529 Alpha virt. eigenvalues -- 0.29704 0.30098 0.31218 0.32541 0.32925 Alpha virt. eigenvalues -- 0.33418 0.33633 0.34381 0.34411 0.35679 Alpha virt. eigenvalues -- 0.35813 0.36511 0.36897 0.37181 0.37354 Alpha virt. eigenvalues -- 0.38234 0.38902 0.38910 0.40220 0.41346 Alpha virt. eigenvalues -- 0.42219 0.42988 0.43055 0.44245 0.44666 Alpha virt. eigenvalues -- 0.44772 0.46072 0.46117 0.47104 0.47665 Alpha virt. eigenvalues -- 0.48099 0.48696 0.49210 0.49886 0.49902 Alpha virt. eigenvalues -- 0.50969 0.52657 0.53866 0.54618 0.55587 Alpha virt. eigenvalues -- 0.55820 0.56285 0.56897 0.57592 0.58194 Alpha virt. eigenvalues -- 0.59801 0.59899 0.60266 0.61233 0.63868 Alpha virt. eigenvalues -- 0.64453 0.64662 0.65181 0.67515 0.67585 Alpha virt. eigenvalues -- 0.67974 0.73422 0.73671 0.74566 0.75053 Alpha virt. eigenvalues -- 0.76843 0.78242 0.78736 0.79456 0.81221 Alpha virt. eigenvalues -- 0.81899 0.82957 0.83228 0.84290 0.87215 Alpha virt. eigenvalues -- 0.87707 0.88233 0.88330 0.88901 0.91464 Alpha virt. eigenvalues -- 0.92801 0.93399 0.93421 0.96453 0.97386 Alpha virt. eigenvalues -- 0.99230 0.99288 1.00786 1.01086 1.02742 Alpha virt. eigenvalues -- 1.03028 1.03978 1.04656 1.04810 1.05969 Alpha virt. eigenvalues -- 1.06651 1.08885 1.09492 1.09832 1.10538 Alpha virt. eigenvalues -- 1.11202 1.12292 1.12956 1.13038 1.14184 Alpha virt. eigenvalues -- 1.16008 1.16162 1.17707 1.18755 1.19121 Alpha virt. eigenvalues -- 1.21208 1.23614 1.23805 1.24821 1.24880 Alpha virt. eigenvalues -- 1.25493 1.26056 1.26646 1.29931 1.31681 Alpha virt. eigenvalues -- 1.32275 1.32284 1.32937 1.36229 1.37520 Alpha virt. eigenvalues -- 1.37956 1.38406 1.40656 1.42109 1.44180 Alpha virt. eigenvalues -- 1.44430 1.45739 1.46168 1.47242 1.48202 Alpha virt. eigenvalues -- 1.49664 1.49811 1.50249 1.56864 1.57527 Alpha virt. eigenvalues -- 1.58778 1.60015 1.61039 1.61304 1.65653 Alpha virt. eigenvalues -- 1.66242 1.67814 1.73369 1.75779 1.80110 Alpha virt. eigenvalues -- 1.80441 1.83729 1.84233 1.84531 1.88820 Alpha virt. eigenvalues -- 1.89408 1.89884 1.95021 1.98634 1.99049 Alpha virt. eigenvalues -- 2.00167 2.03389 2.03995 2.04334 2.05681 Alpha virt. eigenvalues -- 2.06743 2.07759 2.09500 2.09946 2.13890 Alpha virt. eigenvalues -- 2.14885 2.15061 2.16260 2.16634 2.17086 Alpha virt. eigenvalues -- 2.17879 2.20425 2.20915 2.22400 2.23690 Alpha virt. eigenvalues -- 2.24271 2.26087 2.26233 2.27605 2.29492 Alpha virt. eigenvalues -- 2.30131 2.31730 2.33581 2.34087 2.34453 Alpha virt. eigenvalues -- 2.37213 2.38003 2.38599 2.40650 2.42926 Alpha virt. eigenvalues -- 2.44105 2.47531 2.48516 2.51363 2.52877 Alpha virt. eigenvalues -- 2.52972 2.54482 2.54706 2.55226 2.56182 Alpha virt. eigenvalues -- 2.56773 2.57470 2.58690 2.61033 2.62269 Alpha virt. eigenvalues -- 2.66741 2.68360 2.68487 2.69403 2.70230 Alpha virt. eigenvalues -- 2.70566 2.71128 2.71246 2.73893 2.77045 Alpha virt. eigenvalues -- 2.77900 2.79672 2.81143 2.82293 2.83655 Alpha virt. eigenvalues -- 2.84586 2.87854 2.87987 2.88143 2.90140 Alpha virt. eigenvalues -- 2.90189 2.92015 2.92647 2.93148 2.94386 Alpha virt. eigenvalues -- 2.96027 2.96412 2.96913 2.99252 2.99601 Alpha virt. eigenvalues -- 3.01301 3.01834 3.02163 3.02899 3.04540 Alpha virt. eigenvalues -- 3.05715 3.06770 3.07105 3.07643 3.09857 Alpha virt. eigenvalues -- 3.12736 3.15648 3.16868 3.17865 3.18477 Alpha virt. eigenvalues -- 3.19598 3.20585 3.24744 3.25206 3.26895 Alpha virt. eigenvalues -- 3.27875 3.30984 3.31712 3.32740 3.33288 Alpha virt. eigenvalues -- 3.33801 3.35315 3.36334 3.38751 3.40179 Alpha virt. eigenvalues -- 3.40646 3.41889 3.45097 3.45355 3.46449 Alpha virt. eigenvalues -- 3.47235 3.49968 3.50313 3.55453 3.55507 Alpha virt. eigenvalues -- 3.55751 3.56038 3.58474 3.59124 3.62624 Alpha virt. eigenvalues -- 3.62924 3.66907 3.67374 3.67682 3.69797 Alpha virt. eigenvalues -- 3.75215 3.75430 3.76903 3.76929 3.81382 Alpha virt. eigenvalues -- 3.82174 3.82563 3.91033 3.91256 3.91265 Alpha virt. eigenvalues -- 3.95388 3.96130 3.97244 3.97545 3.98333 Alpha virt. eigenvalues -- 4.00133 4.01784 4.03169 4.03882 4.07663 Alpha virt. eigenvalues -- 4.09051 4.09144 4.14201 4.14273 4.21106 Alpha virt. eigenvalues -- 4.21658 4.25198 4.26114 4.29687 4.37348 Alpha virt. eigenvalues -- 4.42500 4.44208 4.48032 4.48619 4.54035 Alpha virt. eigenvalues -- 4.60482 4.81801 4.83257 4.90764 5.11015 Alpha virt. eigenvalues -- 5.11416 5.16066 5.18587 5.29053 5.29193 Alpha virt. eigenvalues -- 5.46584 5.46910 5.52747 5.52797 5.57538 Alpha virt. eigenvalues -- 5.59059 5.69370 5.69500 5.72959 5.73055 Alpha virt. eigenvalues -- 5.76884 5.77381 5.78122 5.78129 5.79690 Alpha virt. eigenvalues -- 5.81838 5.82287 5.83702 5.83803 5.84138 Alpha virt. eigenvalues -- 5.85800 5.87585 5.90746 5.90960 5.91047 Alpha virt. eigenvalues -- 5.93058 5.93112 5.93593 5.94596 5.95295 Alpha virt. eigenvalues -- 6.00220 6.00381 6.05525 6.06060 6.06464 Alpha virt. eigenvalues -- 6.06751 6.07092 6.13833 6.14801 6.17453 Alpha virt. eigenvalues -- 6.21383 6.23268 6.24371 6.24432 6.26995 Alpha virt. eigenvalues -- 6.27177 6.28067 6.30345 6.30595 6.32662 Alpha virt. eigenvalues -- 6.33504 6.35915 6.36060 6.37563 6.38205 Alpha virt. eigenvalues -- 6.38936 6.39486 6.43546 6.46723 6.47668 Alpha virt. eigenvalues -- 6.47786 6.48480 6.50318 6.51149 6.52434 Alpha virt. eigenvalues -- 6.55619 6.56063 6.59982 6.65132 6.65709 Alpha virt. eigenvalues -- 6.69120 6.69589 6.69931 6.70528 6.75204 Alpha virt. eigenvalues -- 6.75874 6.77029 6.80796 6.81329 6.82871 Alpha virt. eigenvalues -- 6.83281 6.85107 6.87566 6.88455 6.94237 Alpha virt. eigenvalues -- 7.00021 7.01739 7.02167 7.05919 7.05994 Alpha virt. eigenvalues -- 7.09031 7.17145 7.17641 7.21942 7.24196 Alpha virt. eigenvalues -- 7.25712 7.37186 7.37552 7.37944 7.38504 Alpha virt. eigenvalues -- 7.40480 7.40778 7.40793 7.43003 7.44625 Alpha virt. eigenvalues -- 7.44941 7.48952 7.49134 7.49226 7.50445 Alpha virt. eigenvalues -- 7.50521 7.50744 7.51253 7.57634 7.57755 Alpha virt. eigenvalues -- 7.63584 7.66656 7.66941 7.69081 7.72944 Alpha virt. eigenvalues -- 7.73622 7.74157 7.75769 7.78403 7.80380 Alpha virt. eigenvalues -- 7.80618 7.81836 7.82750 7.85099 7.86202 Alpha virt. eigenvalues -- 7.86506 7.95298 7.96345 7.97104 7.98961 Alpha virt. eigenvalues -- 7.99266 7.99886 8.02329 8.03988 8.04340 Alpha virt. eigenvalues -- 8.05651 8.06010 8.07955 8.09642 8.13465 Alpha virt. eigenvalues -- 8.14098 8.14376 8.14912 8.17117 8.19023 Alpha virt. eigenvalues -- 8.19631 8.19753 8.22376 8.22547 8.23762 Alpha virt. eigenvalues -- 8.23819 8.27127 8.34832 8.37281 8.37313 Alpha virt. eigenvalues -- 8.39348 8.40068 8.40783 8.41453 8.41990 Alpha virt. eigenvalues -- 8.45266 8.46065 8.48623 8.48885 8.49870 Alpha virt. eigenvalues -- 8.50573 8.51873 8.52219 8.52276 8.53397 Alpha virt. eigenvalues -- 8.54346 8.58173 8.59370 8.59512 8.60803 Alpha virt. eigenvalues -- 8.60814 8.63835 8.67151 8.67833 8.70865 Alpha virt. eigenvalues -- 8.73547 8.79547 8.85711 8.85854 8.88042 Alpha virt. eigenvalues -- 8.90044 8.90501 8.90818 8.91671 8.92365 Alpha virt. eigenvalues -- 8.93749 8.97012 8.98423 8.99001 9.00801 Alpha virt. eigenvalues -- 9.02220 9.03841 9.06101 9.06509 9.08234 Alpha virt. eigenvalues -- 9.09537 9.13817 9.13993 9.14154 9.17370 Alpha virt. eigenvalues -- 9.17896 9.23459 9.32375 9.43662 9.44283 Alpha virt. eigenvalues -- 9.49040 9.68296 9.73566 9.74222 9.77721 Alpha virt. eigenvalues -- 9.80324 9.80527 9.82416 9.84032 9.85299 Alpha virt. eigenvalues -- 9.85934 9.89445 9.89625 9.89681 9.91287 Alpha virt. eigenvalues -- 9.91990 9.95211 9.96804 9.97015 10.13569 Alpha virt. eigenvalues -- 10.13848 10.14499 10.23167 10.23213 10.26423 Alpha virt. eigenvalues -- 10.28916 10.28917 10.34251 10.41272 10.44159 Alpha virt. eigenvalues -- 10.45939 10.47081 10.59751 10.60349 10.64202 Alpha virt. eigenvalues -- 10.64605 10.69109 10.71255 10.79929 11.01346 Alpha virt. eigenvalues -- 11.35805 11.35858 12.08955 12.29130 12.32437 Alpha virt. eigenvalues -- 12.32521 12.34506 12.34944 12.44319 13.30963 Alpha virt. eigenvalues -- 13.38704 13.38850 24.76592 28.76148 29.06066 Alpha virt. eigenvalues -- 29.10976 29.11062 29.14225 29.18881 38.10265 Alpha virt. eigenvalues -- 84.18541 148.15664 148.16814 148.16906 197.46330 Alpha virt. eigenvalues -- 451.22655 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.930248 0.222209 -0.054089 -0.051938 -0.054089 0.238021 2 C 0.222209 4.661705 0.427935 0.434579 0.427935 -0.068695 3 H -0.054089 0.427935 0.636872 -0.022394 -0.012987 -0.003963 4 H -0.051938 0.434579 -0.022394 0.632638 -0.022394 0.003126 5 H -0.054089 0.427935 -0.012987 -0.022394 0.636872 -0.008445 6 C 0.238021 -0.068695 -0.003963 0.003126 -0.008445 4.635127 7 H -0.053081 0.003865 0.001029 0.006805 -0.000447 0.437605 8 H -0.051635 -0.005591 0.002755 0.001127 -0.000049 0.422171 9 H -0.055447 -0.009870 -0.000625 -0.000343 -0.000925 0.423035 10 C 0.238021 -0.068695 -0.008445 0.003126 -0.003963 -0.072186 11 H -0.051635 -0.005591 -0.000049 0.001127 0.002755 -0.008258 12 H -0.053081 0.003865 -0.000447 0.006805 0.001029 0.004236 13 H -0.055447 -0.009870 -0.000925 -0.000343 -0.000625 -0.004984 14 H 0.086115 -0.009949 0.003030 -0.002611 0.003029 -0.009272 15 S -0.050874 0.012185 0.001476 -0.000361 0.001476 0.004014 16 H 0.004371 -0.001067 0.000015 -0.000099 0.000015 0.000177 7 8 9 10 11 12 1 N -0.053081 -0.051635 -0.055447 0.238021 -0.051635 -0.053081 2 C 0.003865 -0.005591 -0.009870 -0.068695 -0.005591 0.003865 3 H 0.001029 0.002755 -0.000625 -0.008445 -0.000049 -0.000447 4 H 0.006805 0.001127 -0.000343 0.003126 0.001127 0.006805 5 H -0.000447 -0.000049 -0.000925 -0.003963 0.002755 0.001029 6 C 0.437605 0.422171 0.423035 -0.072186 -0.008258 0.004236 7 H 0.609622 -0.024437 -0.021283 0.004236 -0.000230 0.007968 8 H -0.024437 0.633781 -0.008565 -0.008258 -0.000932 -0.000230 9 H -0.021283 -0.008565 0.648739 -0.004984 -0.000050 0.001852 10 C 0.004236 -0.008258 -0.004984 4.635127 0.422171 0.437605 11 H -0.000230 -0.000932 -0.000050 0.422171 0.633781 -0.024437 12 H 0.007968 -0.000230 0.001852 0.437605 -0.024437 0.609622 13 H 0.001852 -0.000050 0.001268 0.423035 -0.008565 -0.021283 14 H -0.001641 0.002894 0.001243 -0.009272 0.002894 -0.001641 15 S -0.000139 0.001792 -0.000581 0.004014 0.001792 -0.000139 16 H 0.000068 0.000021 -0.000227 0.000177 0.000021 0.000068 13 14 15 16 1 N -0.055447 0.086115 -0.050874 0.004371 2 C -0.009870 -0.009949 0.012185 -0.001067 3 H -0.000925 0.003030 0.001476 0.000015 4 H -0.000343 -0.002611 -0.000361 -0.000099 5 H -0.000625 0.003029 0.001476 0.000015 6 C -0.004984 -0.009272 0.004014 0.000177 7 H 0.001852 -0.001641 -0.000139 0.000068 8 H -0.000050 0.002894 0.001792 0.000021 9 H 0.001268 0.001243 -0.000581 -0.000227 10 C 0.423035 -0.009272 0.004014 0.000177 11 H -0.008565 0.002894 0.001792 0.000021 12 H -0.021283 -0.001641 -0.000139 0.000068 13 H 0.648739 0.001243 -0.000581 -0.000227 14 H 0.001243 0.496292 0.294262 -0.003665 15 S -0.000581 0.294262 15.658285 0.343831 16 H -0.000227 -0.003665 0.343831 0.600212 Mulliken charges: 1 1 N -0.187670 2 C -0.014950 3 H 0.030815 4 H 0.011149 5 H 0.030815 6 C 0.008291 7 H 0.028209 8 H 0.035205 9 H 0.026762 10 C 0.008291 11 H 0.035205 12 H 0.028209 13 H 0.026762 14 H 0.147047 15 S -0.270452 16 H 0.056311 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.187670 2 C 0.057828 6 C 0.098468 10 C 0.098468 15 S -0.067094 APT charges: 1 1 N -0.728761 2 C 0.319006 3 H -0.008434 4 H -0.081058 5 H -0.008434 6 C 0.323673 7 H -0.083914 8 H -0.007185 9 H -0.012306 10 C 0.323673 11 H -0.007185 12 H -0.083914 13 H -0.012306 14 H 0.362290 15 S -0.327283 16 H 0.032139 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.728761 2 C 0.221080 6 C 0.220268 10 C 0.220268 15 S 0.067145 Electronic spatial extent (au): = 929.2816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6653 Y= -0.8332 Z= 0.0000 Tot= 2.7925 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9039 YY= -39.8531 ZZ= -42.9755 XY= -2.7124 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6597 YY= 3.3911 ZZ= 0.2687 XY= -2.7124 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.0772 YYY= -1.7444 ZZZ= 0.0000 XYY= 1.6670 XXY= -8.2623 XXZ= 0.0000 XZZ= -6.1709 YZZ= -0.0264 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -883.2352 YYYY= -219.9660 ZZZZ= -219.4912 XXXY= -48.2822 XXXZ= 0.0000 YYYX= -27.0048 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.4066 XXZZ= -198.1387 YYZZ= -73.9871 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6282 N-N= 2.357184182951D+02 E-N=-1.825945234502D+03 KE= 5.724217093188D+02 Exact polarizability: 90.723 0.798 74.035 0.000 0.000 75.215 Approx polarizability: 117.872 -0.296 106.093 0.000 0.000 102.753 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000033057 0.000010687 0.000000000 2 6 -0.001873014 -0.001831909 0.000000000 3 1 0.000714661 0.000917814 0.001671931 4 1 0.000456202 -0.000070052 0.000000000 5 1 0.000714661 0.000917814 -0.001671931 6 6 -0.002716533 0.001428946 -0.002148583 7 1 0.000685153 0.000047595 -0.000080739 8 1 0.000997751 0.001365606 0.002245029 9 1 0.001043035 -0.002814292 -0.000069692 10 6 -0.002716533 0.001428945 0.002148583 11 1 0.000997751 0.001365606 -0.002245029 12 1 0.000685153 0.000047595 0.000080739 13 1 0.001043035 -0.002814291 0.000069692 14 1 -0.000051994 -0.000005364 0.000000000 15 16 0.000052002 0.000006974 0.000000000 16 1 0.000001727 -0.000001675 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814292 RMS 0.001276715 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 39 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.5766099491 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.5655204525 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.43D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.91D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000193 -0.000027 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016550130 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0029 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.70110645D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.98D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.37D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.58D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.41D-04 4.57D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.47D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.59D-09 9.64D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.62D-12 3.41D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.96D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83014 -14.33174 -10.20147 -10.20147 -10.20124 Alpha occ. eigenvalues -- -7.91267 -5.87552 -5.87244 -5.86774 -0.93983 Alpha occ. eigenvalues -- -0.72099 -0.72078 -0.71533 -0.60667 -0.48916 Alpha occ. eigenvalues -- -0.48339 -0.48310 -0.41742 -0.40988 -0.40923 Alpha occ. eigenvalues -- -0.38393 -0.37894 -0.37890 -0.34588 -0.24269 Alpha occ. eigenvalues -- -0.23671 Alpha virt. eigenvalues -- -0.01303 0.01022 0.01499 0.01695 0.03137 Alpha virt. eigenvalues -- 0.04152 0.04398 0.04794 0.05429 0.05886 Alpha virt. eigenvalues -- 0.06198 0.08289 0.08839 0.08922 0.10092 Alpha virt. eigenvalues -- 0.10603 0.10810 0.11467 0.12210 0.12432 Alpha virt. eigenvalues -- 0.13890 0.14068 0.16246 0.16617 0.16902 Alpha virt. eigenvalues -- 0.17480 0.18308 0.19540 0.19612 0.19748 Alpha virt. eigenvalues -- 0.19813 0.20372 0.20963 0.21982 0.22759 Alpha virt. eigenvalues -- 0.23231 0.24231 0.24820 0.25238 0.25590 Alpha virt. eigenvalues -- 0.26174 0.26501 0.26598 0.26619 0.27248 Alpha virt. eigenvalues -- 0.28040 0.28625 0.28707 0.28750 0.29501 Alpha virt. eigenvalues -- 0.29672 0.30061 0.31206 0.32326 0.32912 Alpha virt. eigenvalues -- 0.33383 0.33618 0.34337 0.34383 0.35681 Alpha virt. eigenvalues -- 0.35784 0.36472 0.36837 0.37168 0.37326 Alpha virt. eigenvalues -- 0.38206 0.38867 0.38885 0.40245 0.41342 Alpha virt. eigenvalues -- 0.42149 0.42985 0.43016 0.44161 0.44638 Alpha virt. eigenvalues -- 0.44831 0.46078 0.46088 0.47087 0.47567 Alpha virt. eigenvalues -- 0.48000 0.48691 0.49187 0.49873 0.49888 Alpha virt. eigenvalues -- 0.50958 0.52628 0.53993 0.54655 0.55546 Alpha virt. eigenvalues -- 0.55740 0.56298 0.56844 0.57611 0.58188 Alpha virt. eigenvalues -- 0.59737 0.59824 0.60139 0.61168 0.63660 Alpha virt. eigenvalues -- 0.64380 0.64619 0.65064 0.67382 0.67565 Alpha virt. eigenvalues -- 0.67937 0.73402 0.73658 0.74535 0.75017 Alpha virt. eigenvalues -- 0.76824 0.78294 0.78633 0.79439 0.81243 Alpha virt. eigenvalues -- 0.81900 0.82883 0.83200 0.84245 0.87168 Alpha virt. eigenvalues -- 0.87715 0.88205 0.88345 0.88905 0.91508 Alpha virt. eigenvalues -- 0.92753 0.93248 0.93350 0.96522 0.97383 Alpha virt. eigenvalues -- 0.99228 0.99323 1.00709 1.01095 1.02718 Alpha virt. eigenvalues -- 1.03023 1.03989 1.04659 1.04844 1.05904 Alpha virt. eigenvalues -- 1.06583 1.08895 1.09421 1.09863 1.10466 Alpha virt. eigenvalues -- 1.11222 1.12312 1.12883 1.12949 1.14267 Alpha virt. eigenvalues -- 1.15919 1.16087 1.17706 1.18733 1.19121 Alpha virt. eigenvalues -- 1.21176 1.23618 1.23688 1.24626 1.24726 Alpha virt. eigenvalues -- 1.25424 1.26035 1.26619 1.29952 1.31667 Alpha virt. eigenvalues -- 1.32242 1.32270 1.32896 1.36080 1.37651 Alpha virt. eigenvalues -- 1.37865 1.38266 1.40467 1.42139 1.44159 Alpha virt. eigenvalues -- 1.44176 1.45509 1.45652 1.47284 1.47690 Alpha virt. eigenvalues -- 1.49149 1.49878 1.50244 1.56937 1.57534 Alpha virt. eigenvalues -- 1.58771 1.59917 1.60926 1.61435 1.65391 Alpha virt. eigenvalues -- 1.66225 1.67792 1.73429 1.75787 1.80021 Alpha virt. eigenvalues -- 1.80352 1.83610 1.84127 1.84433 1.88683 Alpha virt. eigenvalues -- 1.89285 1.89772 1.94967 1.98677 1.99051 Alpha virt. eigenvalues -- 2.00188 2.03467 2.04127 2.04211 2.05727 Alpha virt. eigenvalues -- 2.06771 2.07819 2.09452 2.09907 2.13852 Alpha virt. eigenvalues -- 2.14654 2.14869 2.16178 2.16518 2.16948 Alpha virt. eigenvalues -- 2.17811 2.20386 2.20733 2.22314 2.23480 Alpha virt. eigenvalues -- 2.24143 2.26002 2.26004 2.27345 2.29336 Alpha virt. eigenvalues -- 2.29922 2.31723 2.33408 2.34056 2.34447 Alpha virt. eigenvalues -- 2.37110 2.37822 2.38545 2.40473 2.42891 Alpha virt. eigenvalues -- 2.43948 2.47427 2.48349 2.51269 2.52663 Alpha virt. eigenvalues -- 2.52782 2.54358 2.54522 2.55209 2.56081 Alpha virt. eigenvalues -- 2.56726 2.57425 2.58660 2.60932 2.62216 Alpha virt. eigenvalues -- 2.66711 2.68313 2.68352 2.69270 2.70222 Alpha virt. eigenvalues -- 2.70551 2.71207 2.71303 2.73658 2.76782 Alpha virt. eigenvalues -- 2.77557 2.79424 2.81045 2.82283 2.83532 Alpha virt. eigenvalues -- 2.84372 2.87581 2.87627 2.87806 2.90011 Alpha virt. eigenvalues -- 2.90016 2.91859 2.92569 2.93002 2.94215 Alpha virt. eigenvalues -- 2.95435 2.95968 2.96222 2.98854 2.99287 Alpha virt. eigenvalues -- 3.00896 3.01287 3.01896 3.02700 3.04155 Alpha virt. eigenvalues -- 3.05181 3.06615 3.06830 3.07371 3.09801 Alpha virt. eigenvalues -- 3.12658 3.15538 3.16644 3.17803 3.18390 Alpha virt. eigenvalues -- 3.19389 3.20489 3.24651 3.25048 3.26580 Alpha virt. eigenvalues -- 3.27684 3.30937 3.31444 3.32434 3.32523 Alpha virt. eigenvalues -- 3.32942 3.35165 3.36133 3.38659 3.40011 Alpha virt. eigenvalues -- 3.40161 3.41711 3.44737 3.44941 3.46072 Alpha virt. eigenvalues -- 3.47049 3.49467 3.50106 3.54770 3.54861 Alpha virt. eigenvalues -- 3.55175 3.55371 3.58103 3.58848 3.62223 Alpha virt. eigenvalues -- 3.62544 3.66286 3.67269 3.67291 3.69467 Alpha virt. eigenvalues -- 3.74751 3.74883 3.75931 3.76630 3.81203 Alpha virt. eigenvalues -- 3.81378 3.81845 3.90336 3.90726 3.90855 Alpha virt. eigenvalues -- 3.95045 3.95526 3.95932 3.96590 3.97695 Alpha virt. eigenvalues -- 3.99754 4.01432 4.02924 4.03736 4.07546 Alpha virt. eigenvalues -- 4.08951 4.09021 4.13894 4.14067 4.21012 Alpha virt. eigenvalues -- 4.21116 4.24661 4.25461 4.29241 4.36988 Alpha virt. eigenvalues -- 4.42497 4.44045 4.48044 4.48620 4.53170 Alpha virt. eigenvalues -- 4.60452 4.81579 4.82937 4.90378 5.10791 Alpha virt. eigenvalues -- 5.11177 5.15206 5.18391 5.28042 5.28316 Alpha virt. eigenvalues -- 5.45940 5.46144 5.52253 5.52388 5.57406 Alpha virt. eigenvalues -- 5.58456 5.68862 5.69060 5.72106 5.73158 Alpha virt. eigenvalues -- 5.76955 5.77463 5.77637 5.77664 5.79472 Alpha virt. eigenvalues -- 5.81842 5.82419 5.83163 5.83385 5.83999 Alpha virt. eigenvalues -- 5.85780 5.87489 5.90289 5.90540 5.90556 Alpha virt. eigenvalues -- 5.92608 5.92923 5.93060 5.94130 5.94861 Alpha virt. eigenvalues -- 5.99291 5.99363 6.04989 6.05265 6.05748 Alpha virt. eigenvalues -- 6.06312 6.06383 6.12885 6.13915 6.17016 Alpha virt. eigenvalues -- 6.21172 6.22941 6.23182 6.23183 6.25545 Alpha virt. eigenvalues -- 6.27000 6.27961 6.30253 6.30624 6.31937 Alpha virt. eigenvalues -- 6.33653 6.34974 6.35100 6.35881 6.38210 Alpha virt. eigenvalues -- 6.38486 6.38959 6.43101 6.45201 6.45605 Alpha virt. eigenvalues -- 6.47582 6.47585 6.50130 6.51038 6.52216 Alpha virt. eigenvalues -- 6.55288 6.55651 6.59632 6.64096 6.64941 Alpha virt. eigenvalues -- 6.67795 6.67918 6.69621 6.70310 6.74839 Alpha virt. eigenvalues -- 6.74999 6.76261 6.79240 6.79732 6.82572 Alpha virt. eigenvalues -- 6.82898 6.85143 6.87410 6.87794 6.94216 Alpha virt. eigenvalues -- 6.99833 7.00699 7.01457 7.05496 7.06291 Alpha virt. eigenvalues -- 7.08221 7.15925 7.17354 7.22223 7.24799 Alpha virt. eigenvalues -- 7.25767 7.35552 7.36721 7.36838 7.37684 Alpha virt. eigenvalues -- 7.39045 7.39631 7.39751 7.41767 7.42621 Alpha virt. eigenvalues -- 7.43077 7.47643 7.47808 7.48109 7.49290 Alpha virt. eigenvalues -- 7.49885 7.50002 7.50203 7.56896 7.56950 Alpha virt. eigenvalues -- 7.63245 7.66167 7.66335 7.68392 7.72286 Alpha virt. eigenvalues -- 7.73243 7.73759 7.75460 7.78110 7.79749 Alpha virt. eigenvalues -- 7.80061 7.81332 7.82163 7.84897 7.85849 Alpha virt. eigenvalues -- 7.85862 7.95407 7.96341 7.96960 7.98083 Alpha virt. eigenvalues -- 7.98436 7.99146 8.01706 8.02942 8.04036 Alpha virt. eigenvalues -- 8.05213 8.05573 8.07701 8.09148 8.12809 Alpha virt. eigenvalues -- 8.13496 8.14174 8.14422 8.16956 8.18382 Alpha virt. eigenvalues -- 8.18833 8.19033 8.22147 8.22294 8.23577 Alpha virt. eigenvalues -- 8.23751 8.26719 8.32737 8.35512 8.35836 Alpha virt. eigenvalues -- 8.38636 8.39192 8.39828 8.41241 8.41687 Alpha virt. eigenvalues -- 8.44646 8.45421 8.47460 8.47936 8.48631 Alpha virt. eigenvalues -- 8.49033 8.51101 8.51431 8.52090 8.52361 Alpha virt. eigenvalues -- 8.54286 8.57810 8.58374 8.58410 8.60307 Alpha virt. eigenvalues -- 8.60400 8.63761 8.66828 8.67515 8.71244 Alpha virt. eigenvalues -- 8.73382 8.79393 8.85407 8.85825 8.87753 Alpha virt. eigenvalues -- 8.89034 8.89131 8.90542 8.91403 8.91456 Alpha virt. eigenvalues -- 8.93622 8.96516 8.97344 8.98369 9.00496 Alpha virt. eigenvalues -- 9.01663 9.03443 9.04971 9.05708 9.06588 Alpha virt. eigenvalues -- 9.08430 9.12858 9.13017 9.13273 9.16042 Alpha virt. eigenvalues -- 9.16288 9.23149 9.30828 9.42216 9.42788 Alpha virt. eigenvalues -- 9.48664 9.67126 9.72159 9.72645 9.76206 Alpha virt. eigenvalues -- 9.78390 9.78417 9.80163 9.83623 9.83982 Alpha virt. eigenvalues -- 9.84771 9.87115 9.87669 9.87733 9.89418 Alpha virt. eigenvalues -- 9.90240 9.91747 9.93012 9.94029 10.10778 Alpha virt. eigenvalues -- 10.11195 10.11968 10.21914 10.21960 10.25506 Alpha virt. eigenvalues -- 10.26899 10.26982 10.31222 10.39979 10.42199 Alpha virt. eigenvalues -- 10.43862 10.45019 10.56904 10.57046 10.60215 Alpha virt. eigenvalues -- 10.60761 10.68054 10.71157 10.76183 11.01360 Alpha virt. eigenvalues -- 11.35790 11.35857 12.09058 12.30057 12.33589 Alpha virt. eigenvalues -- 12.34838 12.35580 12.36016 12.44206 13.27112 Alpha virt. eigenvalues -- 13.34247 13.35004 24.76574 28.76145 29.04752 Alpha virt. eigenvalues -- 29.08538 29.08986 29.14160 29.18866 38.10030 Alpha virt. eigenvalues -- 84.18526 148.13841 148.14084 148.14457 197.46062 Alpha virt. eigenvalues -- 451.22628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.928239 0.221637 -0.054460 -0.052190 -0.054460 0.236452 2 C 0.221637 4.666335 0.427846 0.433506 0.427846 -0.069438 3 H -0.054460 0.427846 0.635738 -0.021774 -0.012462 -0.003495 4 H -0.052190 0.433506 -0.021774 0.633110 -0.021774 0.002928 5 H -0.054460 0.427846 -0.012462 -0.021774 0.635738 -0.008584 6 C 0.236452 -0.069438 -0.003495 0.002928 -0.008584 4.640418 7 H -0.053324 0.003737 0.001051 0.006641 -0.000498 0.436388 8 H -0.052089 -0.004979 0.002893 0.001188 -0.000027 0.422347 9 H -0.055854 -0.010040 -0.000597 -0.000372 -0.000929 0.423318 10 C 0.236452 -0.069438 -0.008584 0.002928 -0.003495 -0.073111 11 H -0.052089 -0.004979 -0.000027 0.001188 0.002893 -0.008359 12 H -0.053324 0.003737 -0.000498 0.006641 0.001051 0.004092 13 H -0.055854 -0.010040 -0.000929 -0.000372 -0.000597 -0.004258 14 H 0.086302 -0.009660 0.003104 -0.002611 0.003104 -0.009024 15 S -0.050772 0.012140 0.001512 -0.000362 0.001512 0.004063 16 H 0.004393 -0.001073 0.000010 -0.000101 0.000010 0.000183 7 8 9 10 11 12 1 N -0.053324 -0.052089 -0.055854 0.236452 -0.052089 -0.053324 2 C 0.003737 -0.004979 -0.010040 -0.069438 -0.004979 0.003737 3 H 0.001051 0.002893 -0.000597 -0.008584 -0.000027 -0.000498 4 H 0.006641 0.001188 -0.000372 0.002928 0.001188 0.006641 5 H -0.000498 -0.000027 -0.000929 -0.003495 0.002893 0.001051 6 C 0.436388 0.422347 0.423318 -0.073111 -0.008359 0.004092 7 H 0.610378 -0.023771 -0.020722 0.004092 -0.000256 0.007837 8 H -0.023771 0.632313 -0.007922 -0.008359 -0.000923 -0.000256 9 H -0.020722 -0.007922 0.647077 -0.004258 0.000001 0.001938 10 C 0.004092 -0.008359 -0.004258 4.640418 0.422347 0.436388 11 H -0.000256 -0.000923 0.000001 0.422347 0.632313 -0.023771 12 H 0.007837 -0.000256 0.001938 0.436388 -0.023771 0.610378 13 H 0.001938 0.000001 0.001438 0.423318 -0.007922 -0.020722 14 H -0.001642 0.002894 0.001230 -0.009024 0.002894 -0.001642 15 S -0.000129 0.001800 -0.000515 0.004063 0.001800 -0.000129 16 H 0.000070 0.000023 -0.000225 0.000183 0.000023 0.000070 13 14 15 16 1 N -0.055854 0.086302 -0.050772 0.004393 2 C -0.010040 -0.009660 0.012140 -0.001073 3 H -0.000929 0.003104 0.001512 0.000010 4 H -0.000372 -0.002611 -0.000362 -0.000101 5 H -0.000597 0.003104 0.001512 0.000010 6 C -0.004258 -0.009024 0.004063 0.000183 7 H 0.001938 -0.001642 -0.000129 0.000070 8 H 0.000001 0.002894 0.001800 0.000023 9 H 0.001438 0.001230 -0.000515 -0.000225 10 C 0.423318 -0.009024 0.004063 0.000183 11 H -0.007922 0.002894 0.001800 0.000023 12 H -0.020722 -0.001642 -0.000129 0.000070 13 H 0.647077 0.001230 -0.000515 -0.000225 14 H 0.001230 0.496050 0.293838 -0.003653 15 S -0.000515 0.293838 15.658525 0.343844 16 H -0.000225 -0.003653 0.343844 0.600150 Mulliken charges: 1 1 N -0.179058 2 C -0.017136 3 H 0.030672 4 H 0.011429 5 H 0.030672 6 C 0.006078 7 H 0.028209 8 H 0.034866 9 H 0.026431 10 C 0.006078 11 H 0.034866 12 H 0.028209 13 H 0.026431 14 H 0.146609 15 S -0.270676 16 H 0.056318 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.179058 2 C 0.055638 6 C 0.095585 10 C 0.095585 15 S -0.067749 APT charges: 1 1 N -0.731694 2 C 0.321562 3 H -0.009422 4 H -0.080814 5 H -0.009422 6 C 0.327457 7 H -0.083557 8 H -0.008627 9 H -0.013893 10 C 0.327457 11 H -0.008627 12 H -0.083557 13 H -0.013893 14 H 0.361100 15 S -0.326243 16 H 0.032171 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.731694 2 C 0.221905 6 C 0.221380 10 C 0.221380 15 S 0.067028 Electronic spatial extent (au): = 929.6379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6818 Y= -0.8298 Z= 0.0000 Tot= 2.8073 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8656 YY= -39.9024 ZZ= -43.0265 XY= -2.7115 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6007 YY= 3.3624 ZZ= 0.2384 XY= -2.7115 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.2371 YYY= -1.7323 ZZZ= 0.0000 XYY= 1.6863 XXY= -8.2633 XXZ= 0.0000 XZZ= -6.1552 YZZ= 0.0345 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.4245 YYYY= -220.7632 ZZZZ= -220.3261 XXXY= -48.2509 XXXZ= 0.0000 YYYX= -27.0338 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.4684 XXZZ= -198.1859 YYZZ= -74.2845 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6363 N-N= 2.355655204525D+02 E-N=-1.825598488520D+03 KE= 5.723666418308D+02 Exact polarizability: 90.659 0.775 74.434 0.000 0.000 75.581 Approx polarizability: 117.859 -0.330 106.720 0.000 0.000 103.315 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000031311 -0.000012192 0.000000000 2 6 0.001850785 0.001797791 0.000000000 3 1 -0.000702187 -0.000901596 -0.001641242 4 1 -0.000458740 0.000070985 0.000000000 5 1 -0.000702187 -0.000901596 0.001641242 6 6 0.002672255 -0.001386470 0.002092361 7 1 -0.000690658 -0.000048672 0.000082341 8 1 -0.000973954 -0.001330825 -0.002189459 9 1 -0.001016381 0.002739165 0.000067048 10 6 0.002672254 -0.001386470 -0.002092361 11 1 -0.000973954 -0.001330825 0.002189459 12 1 -0.000690658 -0.000048672 -0.000082341 13 1 -0.001016381 0.002739165 -0.000067048 14 1 0.000052569 0.000005535 0.000000000 15 16 -0.000052591 -0.000006794 0.000000000 16 1 -0.000001483 0.000001471 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002739165 RMS 0.001248679 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 39 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6530486185 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6419602124 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.42D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 0.000031 Rot= 1.000000 -0.000090 -0.000007 0.000000 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016548133 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68577858D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.50D-04 4.57D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 33 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.58D-09 9.77D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.58D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.79D-15 9.91D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 282 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20065 -10.20061 -10.20060 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93968 Alpha occ. eigenvalues -- -0.72148 -0.72136 -0.71536 -0.60716 -0.48921 Alpha occ. eigenvalues -- -0.48375 -0.48347 -0.41745 -0.40991 -0.40928 Alpha occ. eigenvalues -- -0.38491 -0.37934 -0.37918 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23658 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05433 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08302 0.08846 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10615 0.10811 0.11462 0.12243 0.12463 Alpha virt. eigenvalues -- 0.13903 0.14108 0.16267 0.16638 0.16935 Alpha virt. eigenvalues -- 0.17496 0.18314 0.19543 0.19616 0.19752 Alpha virt. eigenvalues -- 0.19827 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23230 0.24273 0.24859 0.25257 0.25610 Alpha virt. eigenvalues -- 0.26193 0.26525 0.26610 0.26632 0.27257 Alpha virt. eigenvalues -- 0.28086 0.28644 0.28718 0.28767 0.29515 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31212 0.32432 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34359 0.34397 0.35680 Alpha virt. eigenvalues -- 0.35799 0.36492 0.36867 0.37174 0.37340 Alpha virt. eigenvalues -- 0.38220 0.38889 0.38894 0.40233 0.41344 Alpha virt. eigenvalues -- 0.42184 0.42989 0.43034 0.44203 0.44653 Alpha virt. eigenvalues -- 0.44801 0.46075 0.46103 0.47095 0.47616 Alpha virt. eigenvalues -- 0.48050 0.48693 0.49199 0.49886 0.49888 Alpha virt. eigenvalues -- 0.50963 0.52642 0.53929 0.54637 0.55566 Alpha virt. eigenvalues -- 0.55779 0.56293 0.56870 0.57601 0.58191 Alpha virt. eigenvalues -- 0.59768 0.59861 0.60202 0.61201 0.63765 Alpha virt. eigenvalues -- 0.64418 0.64640 0.65121 0.67448 0.67575 Alpha virt. eigenvalues -- 0.67955 0.73412 0.73665 0.74551 0.75035 Alpha virt. eigenvalues -- 0.76833 0.78267 0.78685 0.79447 0.81232 Alpha virt. eigenvalues -- 0.81900 0.82920 0.83214 0.84268 0.87192 Alpha virt. eigenvalues -- 0.87711 0.88218 0.88338 0.88903 0.91486 Alpha virt. eigenvalues -- 0.92777 0.93334 0.93375 0.96487 0.97384 Alpha virt. eigenvalues -- 0.99229 0.99306 1.00748 1.01091 1.02729 Alpha virt. eigenvalues -- 1.03027 1.03983 1.04654 1.04828 1.05939 Alpha virt. eigenvalues -- 1.06618 1.08890 1.09457 1.09847 1.10503 Alpha virt. eigenvalues -- 1.11212 1.12301 1.12919 1.12994 1.14226 Alpha virt. eigenvalues -- 1.15963 1.16124 1.17706 1.18744 1.19121 Alpha virt. eigenvalues -- 1.21192 1.23611 1.23753 1.24713 1.24811 Alpha virt. eigenvalues -- 1.25457 1.26045 1.26633 1.29942 1.31674 Alpha virt. eigenvalues -- 1.32261 1.32276 1.32914 1.36153 1.37584 Alpha virt. eigenvalues -- 1.37910 1.38335 1.40560 1.42125 1.44160 Alpha virt. eigenvalues -- 1.44307 1.45694 1.45838 1.47248 1.47961 Alpha virt. eigenvalues -- 1.49402 1.49848 1.50252 1.56904 1.57531 Alpha virt. eigenvalues -- 1.58776 1.59966 1.60984 1.61367 1.65527 Alpha virt. eigenvalues -- 1.66233 1.67803 1.73398 1.75783 1.80065 Alpha virt. eigenvalues -- 1.80395 1.83670 1.84181 1.84483 1.88751 Alpha virt. eigenvalues -- 1.89347 1.89828 1.94994 1.98656 1.99050 Alpha virt. eigenvalues -- 2.00179 2.03429 2.04060 2.04272 2.05702 Alpha virt. eigenvalues -- 2.06759 2.07789 2.09477 2.09927 2.13872 Alpha virt. eigenvalues -- 2.14767 2.14963 2.16219 2.16578 2.17016 Alpha virt. eigenvalues -- 2.17848 2.20405 2.20824 2.22355 2.23577 Alpha virt. eigenvalues -- 2.24212 2.26045 2.26118 2.27475 2.29413 Alpha virt. eigenvalues -- 2.30026 2.31727 2.33492 2.34070 2.34450 Alpha virt. eigenvalues -- 2.37162 2.37913 2.38571 2.40558 2.42907 Alpha virt. eigenvalues -- 2.44033 2.47479 2.48432 2.51316 2.52771 Alpha virt. eigenvalues -- 2.52865 2.54421 2.54616 2.55222 2.56129 Alpha virt. eigenvalues -- 2.56751 2.57446 2.58675 2.60981 2.62243 Alpha virt. eigenvalues -- 2.66727 2.68354 2.68398 2.69336 2.70227 Alpha virt. eigenvalues -- 2.70559 2.71163 2.71282 2.73777 2.76914 Alpha virt. eigenvalues -- 2.77728 2.79547 2.81091 2.82286 2.83597 Alpha virt. eigenvalues -- 2.84477 2.87713 2.87821 2.87975 2.90050 Alpha virt. eigenvalues -- 2.90125 2.91933 2.92611 2.93075 2.94305 Alpha virt. eigenvalues -- 2.95728 2.96193 2.96563 2.99051 2.99442 Alpha virt. eigenvalues -- 3.01097 3.01537 3.02052 3.02797 3.04352 Alpha virt. eigenvalues -- 3.05444 3.06702 3.06946 3.07512 3.09834 Alpha virt. eigenvalues -- 3.12699 3.15592 3.16755 3.17833 3.18433 Alpha virt. eigenvalues -- 3.19489 3.20541 3.24699 3.25130 3.26734 Alpha virt. eigenvalues -- 3.27779 3.30965 3.31575 3.32628 3.32824 Alpha virt. eigenvalues -- 3.33396 3.35241 3.36238 3.38705 3.40099 Alpha virt. eigenvalues -- 3.40410 3.41792 3.44911 3.45136 3.46244 Alpha virt. eigenvalues -- 3.47149 3.49727 3.50225 3.55017 3.55149 Alpha virt. eigenvalues -- 3.55269 3.56013 3.58291 3.58986 3.62460 Alpha virt. eigenvalues -- 3.62717 3.66596 3.67260 3.67538 3.69625 Alpha virt. eigenvalues -- 3.74965 3.75162 3.76433 3.76772 3.81319 Alpha virt. eigenvalues -- 3.81751 3.82215 3.90694 3.90937 3.91064 Alpha virt. eigenvalues -- 3.95266 3.95860 3.96587 3.97050 3.98024 Alpha virt. eigenvalues -- 3.99943 4.01606 4.03043 4.03802 4.07604 Alpha virt. eigenvalues -- 4.09036 4.09046 4.14050 4.14171 4.21061 Alpha virt. eigenvalues -- 4.21388 4.24769 4.25947 4.29462 4.37166 Alpha virt. eigenvalues -- 4.42499 4.44127 4.48039 4.48618 4.53597 Alpha virt. eigenvalues -- 4.60470 4.81689 4.83099 4.90572 5.10903 Alpha virt. eigenvalues -- 5.11298 5.15637 5.18491 5.28547 5.28754 Alpha virt. eigenvalues -- 5.46266 5.46534 5.52490 5.52585 5.57395 Alpha virt. eigenvalues -- 5.58846 5.69120 5.69282 5.72466 5.73180 Alpha virt. eigenvalues -- 5.76930 5.77426 5.77838 5.77909 5.79572 Alpha virt. eigenvalues -- 5.81840 5.82338 5.83430 5.83595 5.84068 Alpha virt. eigenvalues -- 5.85789 5.87535 5.90524 5.90742 5.90807 Alpha virt. eigenvalues -- 5.92853 5.93006 5.93308 5.94350 5.95088 Alpha virt. eigenvalues -- 5.99747 5.99869 6.05257 6.05736 6.06080 Alpha virt. eigenvalues -- 6.06571 6.06659 6.13361 6.14372 6.17234 Alpha virt. eigenvalues -- 6.21284 6.23104 6.23760 6.23799 6.26348 Alpha virt. eigenvalues -- 6.26982 6.27985 6.30261 6.30694 6.32226 Alpha virt. eigenvalues -- 6.33588 6.35435 6.35580 6.36696 6.38217 Alpha virt. eigenvalues -- 6.38854 6.39214 6.43313 6.45882 6.46648 Alpha virt. eigenvalues -- 6.47645 6.48087 6.50245 6.51092 6.52330 Alpha virt. eigenvalues -- 6.55097 6.56165 6.59816 6.64585 6.65308 Alpha virt. eigenvalues -- 6.68542 6.68808 6.69607 6.70373 6.75043 Alpha virt. eigenvalues -- 6.75492 6.76702 6.79997 6.80559 6.82734 Alpha virt. eigenvalues -- 6.83095 6.85127 6.87530 6.88085 6.94230 Alpha virt. eigenvalues -- 6.99951 7.01226 7.01803 7.05745 7.06092 Alpha virt. eigenvalues -- 7.08619 7.16535 7.17495 7.22084 7.24486 Alpha virt. eigenvalues -- 7.25722 7.36380 7.37121 7.37389 7.38076 Alpha virt. eigenvalues -- 7.39864 7.40159 7.40241 7.42417 7.43574 Alpha virt. eigenvalues -- 7.43950 7.48336 7.48607 7.48722 7.49869 Alpha virt. eigenvalues -- 7.50144 7.50444 7.50572 7.57255 7.57347 Alpha virt. eigenvalues -- 7.63409 7.66412 7.66641 7.68747 7.72623 Alpha virt. eigenvalues -- 7.73426 7.73956 7.75608 7.78257 7.80049 Alpha virt. eigenvalues -- 7.80322 7.81598 7.82466 7.85005 7.86037 Alpha virt. eigenvalues -- 7.86160 7.95363 7.96355 7.97043 7.98686 Alpha virt. eigenvalues -- 7.98823 7.99424 8.02024 8.03403 8.04192 Alpha virt. eigenvalues -- 8.05402 8.05766 8.07812 8.09380 8.13383 Alpha virt. eigenvalues -- 8.13515 8.14228 8.14789 8.17047 8.18670 Alpha virt. eigenvalues -- 8.19261 8.19392 8.22253 8.22419 8.23663 Alpha virt. eigenvalues -- 8.23802 8.26924 8.33762 8.36372 8.36572 Alpha virt. eigenvalues -- 8.38935 8.39684 8.40349 8.41332 8.41822 Alpha virt. eigenvalues -- 8.44983 8.45767 8.48045 8.48405 8.49418 Alpha virt. eigenvalues -- 8.49704 8.51478 8.51812 8.52183 8.52795 Alpha virt. eigenvalues -- 8.54341 8.57995 8.58911 8.58960 8.60549 Alpha virt. eigenvalues -- 8.60630 8.63798 8.67008 8.67679 8.71050 Alpha virt. eigenvalues -- 8.73468 8.79471 8.85575 8.85842 8.87854 Alpha virt. eigenvalues -- 8.89574 8.89815 8.90651 8.91557 8.91881 Alpha virt. eigenvalues -- 8.93683 8.96761 8.98181 8.98397 9.00662 Alpha virt. eigenvalues -- 9.01935 9.03654 9.05570 9.06083 9.07401 Alpha virt. eigenvalues -- 9.08933 9.13371 9.13552 9.13656 9.16708 Alpha virt. eigenvalues -- 9.17079 9.23305 9.31589 9.42928 9.43539 Alpha virt. eigenvalues -- 9.48854 9.67683 9.72864 9.73444 9.76934 Alpha virt. eigenvalues -- 9.79315 9.79464 9.81223 9.83782 9.84597 Alpha virt. eigenvalues -- 9.85311 9.88368 9.88570 9.88861 9.90495 Alpha virt. eigenvalues -- 9.91171 9.93512 9.94875 9.95250 10.12161 Alpha virt. eigenvalues -- 10.12689 10.13160 10.22518 10.22642 10.25887 Alpha virt. eigenvalues -- 10.27881 10.27965 10.32743 10.40898 10.43015 Alpha virt. eigenvalues -- 10.44842 10.45937 10.58462 10.58788 10.62378 Alpha virt. eigenvalues -- 10.62536 10.68605 10.71199 10.78063 11.01354 Alpha virt. eigenvalues -- 11.35798 11.35857 12.08981 12.29558 12.32853 Alpha virt. eigenvalues -- 12.33742 12.35142 12.35568 12.44261 13.29028 Alpha virt. eigenvalues -- 13.36553 13.36820 24.76583 28.76146 29.05414 Alpha virt. eigenvalues -- 29.09801 29.09992 29.14187 29.18874 38.10147 Alpha virt. eigenvalues -- 84.18534 148.14890 148.15331 148.15679 197.46195 Alpha virt. eigenvalues -- 451.22642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929226 0.221934 -0.054135 -0.052064 -0.054401 0.237180 2 C 0.221934 4.664051 0.428206 0.434040 0.427565 -0.068912 3 H -0.054135 0.428206 0.635600 -0.022137 -0.012722 -0.003518 4 H -0.052064 0.434040 -0.022137 0.632879 -0.022035 0.002905 5 H -0.054401 0.427565 -0.012722 -0.022035 0.636974 -0.008462 6 C 0.237180 -0.068912 -0.003518 0.002905 -0.008462 4.637570 7 H -0.053253 0.003969 0.001121 0.006722 -0.000460 0.436988 8 H -0.052052 -0.005457 0.002837 0.001104 -0.000071 0.422092 9 H -0.055536 -0.009984 -0.000587 -0.000366 -0.000928 0.423320 10 C 0.237318 -0.069221 -0.008558 0.003151 -0.003947 -0.072651 11 H -0.051669 -0.005112 -0.000005 0.001211 0.002809 -0.008336 12 H -0.053153 0.003630 -0.000485 0.006722 0.000958 0.004297 13 H -0.055766 -0.009926 -0.000926 -0.000349 -0.000636 -0.004802 14 H 0.086211 -0.009803 0.003105 -0.002612 0.003028 -0.009133 15 S -0.050824 0.012162 0.001517 -0.000361 0.001472 0.004042 16 H 0.004382 -0.001070 0.000011 -0.000100 0.000013 0.000188 7 8 9 10 11 12 1 N -0.053253 -0.052052 -0.055536 0.237318 -0.051669 -0.053153 2 C 0.003969 -0.005457 -0.009984 -0.069221 -0.005112 0.003630 3 H 0.001121 0.002837 -0.000587 -0.008558 -0.000005 -0.000485 4 H 0.006722 0.001104 -0.000366 0.003151 0.001211 0.006722 5 H -0.000460 -0.000071 -0.000928 -0.003947 0.002809 0.000958 6 C 0.436988 0.422092 0.423320 -0.072651 -0.008336 0.004297 7 H 0.609996 -0.024018 -0.021074 0.004033 -0.000255 0.007901 8 H -0.024018 0.633646 -0.008221 -0.008277 -0.000927 -0.000231 9 H -0.021074 -0.008221 0.647363 -0.004438 0.000005 0.001950 10 C 0.004033 -0.008277 -0.004438 4.637894 0.422428 0.437008 11 H -0.000255 -0.000927 0.000005 0.422428 0.632437 -0.024194 12 H 0.007901 -0.000231 0.001950 0.437008 -0.024194 0.610018 13 H 0.001842 -0.000054 0.001353 0.423037 -0.008259 -0.020934 14 H -0.001623 0.002920 0.001235 -0.009163 0.002868 -0.001659 15 S -0.000134 0.001793 -0.000536 0.004034 0.001800 -0.000134 16 H 0.000070 0.000026 -0.000220 0.000172 0.000018 0.000067 13 14 15 16 1 N -0.055766 0.086211 -0.050824 0.004382 2 C -0.009926 -0.009803 0.012162 -0.001070 3 H -0.000926 0.003105 0.001517 0.000011 4 H -0.000349 -0.002612 -0.000361 -0.000100 5 H -0.000636 0.003028 0.001472 0.000013 6 C -0.004802 -0.009133 0.004042 0.000188 7 H 0.001842 -0.001623 -0.000134 0.000070 8 H -0.000054 0.002920 0.001793 0.000026 9 H 0.001353 0.001235 -0.000536 -0.000220 10 C 0.423037 -0.009163 0.004034 0.000172 11 H -0.008259 0.002868 0.001800 0.000018 12 H -0.020934 -0.001659 -0.000134 0.000067 13 H 0.648454 0.001239 -0.000560 -0.000231 14 H 0.001239 0.496173 0.294049 -0.003659 15 S -0.000560 0.294049 15.658406 0.343837 16 H -0.000231 -0.003659 0.343837 0.600181 Mulliken charges: 1 1 N -0.183398 2 C -0.016072 3 H 0.030676 4 H 0.011291 5 H 0.030842 6 C 0.007234 7 H 0.028174 8 H 0.034889 9 H 0.026665 10 C 0.007183 11 H 0.035181 12 H 0.028240 13 H 0.026518 14 H 0.146825 15 S -0.270563 16 H 0.056314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183398 2 C 0.056737 6 C 0.096962 10 C 0.097122 15 S -0.067423 APT charges: 1 1 N -0.730220 2 C 0.320294 3 H -0.009688 4 H -0.080935 5 H -0.008181 6 C 0.325567 7 H -0.083747 8 H -0.007344 9 H -0.013652 10 C 0.325565 11 H -0.008474 12 H -0.083720 13 H -0.012552 14 H 0.361693 15 S -0.326762 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730220 2 C 0.221491 6 C 0.220824 10 C 0.220819 15 S 0.067086 Electronic spatial extent (au): = 929.4597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6736 Y= -0.8315 Z= -0.0011 Tot= 2.7999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8846 YY= -39.8778 ZZ= -43.0010 XY= -2.7119 XZ= 0.0018 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6301 YY= 3.3767 ZZ= 0.2535 XY= -2.7119 XZ= 0.0018 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1575 YYY= -1.7387 ZZZ= 0.0208 XYY= 1.6766 XXY= -8.2628 XXZ= -0.0047 XZZ= -6.1632 YZZ= 0.0040 YYZ= -0.0309 XYZ= 0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8287 YYYY= -220.3653 ZZZZ= -219.9090 XXXY= -48.2665 XXXZ= 0.0095 YYYX= -27.0190 YYYZ= -0.0163 ZZZX= -0.0407 ZZZY= -0.0211 XXYY= -179.4372 XXZZ= -198.1621 YYZZ= -74.1359 XXYZ= -0.0109 YYXZ= 0.0517 ZZXY= -8.6321 N-N= 2.356419602124D+02 E-N=-1.825771847606D+03 KE= 5.723941904650D+02 Exact polarizability: 90.691 0.787 74.234 0.006 0.016 75.398 Approx polarizability: 117.865 -0.312 106.406 0.013 0.021 103.034 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000270 0.000000364 0.000014588 2 6 -0.000037450 -0.000048227 0.005065297 3 1 -0.001182512 -0.001428728 -0.002537676 4 1 0.000000369 0.000000195 0.000098654 5 1 0.001219515 0.001475293 -0.002613960 6 6 -0.000132399 -0.003200564 -0.001974372 7 1 0.000030119 -0.000059911 -0.000037574 8 1 0.000944786 0.001166368 0.001974876 9 1 -0.000843208 0.002091564 0.000022055 10 6 0.000091226 0.003222080 -0.001925482 11 1 -0.000922814 -0.001141187 0.001928736 12 1 -0.000029528 0.000059831 -0.000037801 13 1 0.000862049 -0.002137154 0.000020905 14 1 0.000000295 0.000000101 0.000001010 15 16 -0.000000311 0.000000083 0.000001636 16 1 0.000000133 -0.000000108 -0.000000892 ------------------------------------------------------------------- Cartesian Forces: Max 0.005065297 RMS 0.001419651 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 40 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6530486213 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6419602152 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.42D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 -0.000031 Rot= 1.000000 0.000090 0.000007 0.000000 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016548133 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68577858D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.50D-04 4.57D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 31 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.58D-09 9.77D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.62D-12 3.40D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 5.02D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 280 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20065 -10.20061 -10.20060 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93968 Alpha occ. eigenvalues -- -0.72148 -0.72136 -0.71536 -0.60716 -0.48921 Alpha occ. eigenvalues -- -0.48375 -0.48347 -0.41745 -0.40991 -0.40928 Alpha occ. eigenvalues -- -0.38491 -0.37934 -0.37918 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23658 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04407 0.04800 0.05433 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08302 0.08846 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10615 0.10811 0.11462 0.12243 0.12463 Alpha virt. eigenvalues -- 0.13903 0.14108 0.16267 0.16638 0.16935 Alpha virt. eigenvalues -- 0.17496 0.18314 0.19543 0.19616 0.19752 Alpha virt. eigenvalues -- 0.19827 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23230 0.24273 0.24859 0.25257 0.25610 Alpha virt. eigenvalues -- 0.26193 0.26525 0.26610 0.26632 0.27257 Alpha virt. eigenvalues -- 0.28086 0.28644 0.28718 0.28767 0.29515 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31212 0.32432 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34359 0.34397 0.35680 Alpha virt. eigenvalues -- 0.35799 0.36492 0.36867 0.37174 0.37340 Alpha virt. eigenvalues -- 0.38220 0.38889 0.38894 0.40233 0.41344 Alpha virt. eigenvalues -- 0.42184 0.42989 0.43034 0.44203 0.44653 Alpha virt. eigenvalues -- 0.44801 0.46075 0.46103 0.47095 0.47616 Alpha virt. eigenvalues -- 0.48050 0.48693 0.49199 0.49886 0.49888 Alpha virt. eigenvalues -- 0.50963 0.52642 0.53929 0.54637 0.55566 Alpha virt. eigenvalues -- 0.55779 0.56293 0.56870 0.57601 0.58191 Alpha virt. eigenvalues -- 0.59768 0.59861 0.60202 0.61201 0.63765 Alpha virt. eigenvalues -- 0.64418 0.64640 0.65121 0.67448 0.67575 Alpha virt. eigenvalues -- 0.67955 0.73412 0.73665 0.74551 0.75035 Alpha virt. eigenvalues -- 0.76833 0.78267 0.78685 0.79447 0.81232 Alpha virt. eigenvalues -- 0.81900 0.82920 0.83214 0.84268 0.87192 Alpha virt. eigenvalues -- 0.87711 0.88218 0.88338 0.88903 0.91486 Alpha virt. eigenvalues -- 0.92777 0.93334 0.93375 0.96487 0.97384 Alpha virt. eigenvalues -- 0.99229 0.99306 1.00748 1.01091 1.02729 Alpha virt. eigenvalues -- 1.03027 1.03983 1.04654 1.04828 1.05939 Alpha virt. eigenvalues -- 1.06618 1.08890 1.09457 1.09847 1.10503 Alpha virt. eigenvalues -- 1.11212 1.12301 1.12919 1.12994 1.14226 Alpha virt. eigenvalues -- 1.15963 1.16124 1.17706 1.18744 1.19121 Alpha virt. eigenvalues -- 1.21192 1.23611 1.23753 1.24713 1.24811 Alpha virt. eigenvalues -- 1.25457 1.26045 1.26633 1.29942 1.31674 Alpha virt. eigenvalues -- 1.32261 1.32276 1.32914 1.36153 1.37584 Alpha virt. eigenvalues -- 1.37910 1.38335 1.40560 1.42125 1.44160 Alpha virt. eigenvalues -- 1.44307 1.45694 1.45838 1.47248 1.47961 Alpha virt. eigenvalues -- 1.49402 1.49848 1.50252 1.56904 1.57531 Alpha virt. eigenvalues -- 1.58776 1.59966 1.60984 1.61367 1.65527 Alpha virt. eigenvalues -- 1.66233 1.67803 1.73398 1.75783 1.80065 Alpha virt. eigenvalues -- 1.80395 1.83670 1.84181 1.84483 1.88751 Alpha virt. eigenvalues -- 1.89347 1.89828 1.94994 1.98656 1.99050 Alpha virt. eigenvalues -- 2.00179 2.03429 2.04060 2.04272 2.05702 Alpha virt. eigenvalues -- 2.06759 2.07789 2.09477 2.09927 2.13872 Alpha virt. eigenvalues -- 2.14767 2.14963 2.16219 2.16578 2.17016 Alpha virt. eigenvalues -- 2.17848 2.20405 2.20824 2.22355 2.23577 Alpha virt. eigenvalues -- 2.24212 2.26045 2.26118 2.27475 2.29413 Alpha virt. eigenvalues -- 2.30026 2.31727 2.33492 2.34070 2.34450 Alpha virt. eigenvalues -- 2.37162 2.37913 2.38571 2.40558 2.42907 Alpha virt. eigenvalues -- 2.44033 2.47479 2.48432 2.51316 2.52771 Alpha virt. eigenvalues -- 2.52865 2.54421 2.54616 2.55222 2.56129 Alpha virt. eigenvalues -- 2.56751 2.57446 2.58675 2.60981 2.62243 Alpha virt. eigenvalues -- 2.66727 2.68354 2.68398 2.69336 2.70227 Alpha virt. eigenvalues -- 2.70559 2.71163 2.71282 2.73777 2.76914 Alpha virt. eigenvalues -- 2.77728 2.79547 2.81091 2.82286 2.83597 Alpha virt. eigenvalues -- 2.84477 2.87713 2.87821 2.87975 2.90050 Alpha virt. eigenvalues -- 2.90125 2.91933 2.92611 2.93075 2.94305 Alpha virt. eigenvalues -- 2.95728 2.96193 2.96563 2.99051 2.99442 Alpha virt. eigenvalues -- 3.01097 3.01537 3.02052 3.02797 3.04352 Alpha virt. eigenvalues -- 3.05444 3.06702 3.06946 3.07512 3.09834 Alpha virt. eigenvalues -- 3.12699 3.15592 3.16755 3.17833 3.18433 Alpha virt. eigenvalues -- 3.19489 3.20541 3.24699 3.25130 3.26734 Alpha virt. eigenvalues -- 3.27779 3.30965 3.31575 3.32628 3.32824 Alpha virt. eigenvalues -- 3.33396 3.35241 3.36238 3.38705 3.40099 Alpha virt. eigenvalues -- 3.40410 3.41792 3.44911 3.45136 3.46244 Alpha virt. eigenvalues -- 3.47149 3.49727 3.50225 3.55017 3.55149 Alpha virt. eigenvalues -- 3.55269 3.56013 3.58291 3.58986 3.62460 Alpha virt. eigenvalues -- 3.62717 3.66596 3.67260 3.67538 3.69625 Alpha virt. eigenvalues -- 3.74965 3.75162 3.76433 3.76772 3.81319 Alpha virt. eigenvalues -- 3.81751 3.82215 3.90694 3.90937 3.91064 Alpha virt. eigenvalues -- 3.95266 3.95860 3.96587 3.97050 3.98024 Alpha virt. eigenvalues -- 3.99943 4.01606 4.03043 4.03802 4.07604 Alpha virt. eigenvalues -- 4.09036 4.09046 4.14050 4.14171 4.21061 Alpha virt. eigenvalues -- 4.21388 4.24769 4.25947 4.29462 4.37166 Alpha virt. eigenvalues -- 4.42499 4.44127 4.48039 4.48618 4.53597 Alpha virt. eigenvalues -- 4.60470 4.81689 4.83099 4.90572 5.10903 Alpha virt. eigenvalues -- 5.11298 5.15637 5.18491 5.28547 5.28754 Alpha virt. eigenvalues -- 5.46266 5.46534 5.52490 5.52585 5.57395 Alpha virt. eigenvalues -- 5.58846 5.69120 5.69282 5.72466 5.73180 Alpha virt. eigenvalues -- 5.76930 5.77426 5.77838 5.77909 5.79572 Alpha virt. eigenvalues -- 5.81840 5.82338 5.83430 5.83595 5.84068 Alpha virt. eigenvalues -- 5.85789 5.87535 5.90524 5.90742 5.90807 Alpha virt. eigenvalues -- 5.92853 5.93006 5.93308 5.94350 5.95088 Alpha virt. eigenvalues -- 5.99747 5.99869 6.05257 6.05736 6.06080 Alpha virt. eigenvalues -- 6.06571 6.06659 6.13361 6.14372 6.17234 Alpha virt. eigenvalues -- 6.21284 6.23104 6.23760 6.23799 6.26348 Alpha virt. eigenvalues -- 6.26982 6.27985 6.30261 6.30694 6.32226 Alpha virt. eigenvalues -- 6.33588 6.35435 6.35580 6.36696 6.38217 Alpha virt. eigenvalues -- 6.38854 6.39214 6.43313 6.45882 6.46648 Alpha virt. eigenvalues -- 6.47645 6.48087 6.50245 6.51092 6.52330 Alpha virt. eigenvalues -- 6.55097 6.56165 6.59816 6.64585 6.65308 Alpha virt. eigenvalues -- 6.68542 6.68808 6.69607 6.70373 6.75043 Alpha virt. eigenvalues -- 6.75492 6.76702 6.79997 6.80559 6.82734 Alpha virt. eigenvalues -- 6.83095 6.85127 6.87530 6.88085 6.94230 Alpha virt. eigenvalues -- 6.99951 7.01226 7.01803 7.05745 7.06092 Alpha virt. eigenvalues -- 7.08619 7.16535 7.17495 7.22084 7.24486 Alpha virt. eigenvalues -- 7.25722 7.36380 7.37121 7.37389 7.38076 Alpha virt. eigenvalues -- 7.39864 7.40159 7.40241 7.42417 7.43574 Alpha virt. eigenvalues -- 7.43950 7.48336 7.48607 7.48722 7.49869 Alpha virt. eigenvalues -- 7.50144 7.50444 7.50572 7.57255 7.57347 Alpha virt. eigenvalues -- 7.63409 7.66412 7.66641 7.68747 7.72623 Alpha virt. eigenvalues -- 7.73426 7.73956 7.75608 7.78257 7.80049 Alpha virt. eigenvalues -- 7.80322 7.81598 7.82466 7.85005 7.86037 Alpha virt. eigenvalues -- 7.86160 7.95363 7.96355 7.97043 7.98686 Alpha virt. eigenvalues -- 7.98823 7.99424 8.02024 8.03403 8.04192 Alpha virt. eigenvalues -- 8.05402 8.05766 8.07812 8.09380 8.13383 Alpha virt. eigenvalues -- 8.13515 8.14228 8.14789 8.17047 8.18670 Alpha virt. eigenvalues -- 8.19261 8.19392 8.22253 8.22419 8.23663 Alpha virt. eigenvalues -- 8.23802 8.26924 8.33762 8.36372 8.36572 Alpha virt. eigenvalues -- 8.38935 8.39684 8.40349 8.41332 8.41822 Alpha virt. eigenvalues -- 8.44983 8.45767 8.48045 8.48405 8.49418 Alpha virt. eigenvalues -- 8.49704 8.51478 8.51812 8.52183 8.52795 Alpha virt. eigenvalues -- 8.54341 8.57995 8.58911 8.58960 8.60549 Alpha virt. eigenvalues -- 8.60630 8.63798 8.67008 8.67679 8.71050 Alpha virt. eigenvalues -- 8.73468 8.79471 8.85575 8.85842 8.87854 Alpha virt. eigenvalues -- 8.89574 8.89815 8.90651 8.91557 8.91881 Alpha virt. eigenvalues -- 8.93683 8.96761 8.98181 8.98397 9.00662 Alpha virt. eigenvalues -- 9.01935 9.03654 9.05570 9.06083 9.07401 Alpha virt. eigenvalues -- 9.08933 9.13371 9.13552 9.13656 9.16708 Alpha virt. eigenvalues -- 9.17079 9.23305 9.31589 9.42928 9.43539 Alpha virt. eigenvalues -- 9.48854 9.67683 9.72864 9.73444 9.76934 Alpha virt. eigenvalues -- 9.79315 9.79464 9.81223 9.83782 9.84597 Alpha virt. eigenvalues -- 9.85311 9.88368 9.88570 9.88861 9.90495 Alpha virt. eigenvalues -- 9.91171 9.93512 9.94875 9.95250 10.12161 Alpha virt. eigenvalues -- 10.12689 10.13160 10.22518 10.22642 10.25887 Alpha virt. eigenvalues -- 10.27881 10.27965 10.32743 10.40898 10.43015 Alpha virt. eigenvalues -- 10.44842 10.45937 10.58462 10.58788 10.62378 Alpha virt. eigenvalues -- 10.62536 10.68605 10.71199 10.78063 11.01354 Alpha virt. eigenvalues -- 11.35798 11.35857 12.08981 12.29558 12.32853 Alpha virt. eigenvalues -- 12.33742 12.35142 12.35568 12.44261 13.29028 Alpha virt. eigenvalues -- 13.36553 13.36820 24.76583 28.76146 29.05414 Alpha virt. eigenvalues -- 29.09801 29.09992 29.14187 29.18874 38.10147 Alpha virt. eigenvalues -- 84.18534 148.14890 148.15331 148.15679 197.46195 Alpha virt. eigenvalues -- 451.22642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929226 0.221934 -0.054401 -0.052064 -0.054135 0.237318 2 C 0.221934 4.664051 0.427565 0.434040 0.428206 -0.069221 3 H -0.054401 0.427565 0.636974 -0.022035 -0.012722 -0.003947 4 H -0.052064 0.434040 -0.022035 0.632879 -0.022137 0.003151 5 H -0.054135 0.428206 -0.012722 -0.022137 0.635600 -0.008558 6 C 0.237318 -0.069221 -0.003947 0.003151 -0.008558 4.637894 7 H -0.053153 0.003630 0.000958 0.006722 -0.000485 0.437008 8 H -0.051669 -0.005112 0.002809 0.001211 -0.000005 0.422428 9 H -0.055766 -0.009926 -0.000636 -0.000349 -0.000926 0.423037 10 C 0.237180 -0.068912 -0.008462 0.002905 -0.003518 -0.072651 11 H -0.052052 -0.005457 -0.000071 0.001104 0.002837 -0.008277 12 H -0.053253 0.003969 -0.000460 0.006722 0.001121 0.004033 13 H -0.055536 -0.009984 -0.000928 -0.000366 -0.000587 -0.004438 14 H 0.086211 -0.009803 0.003028 -0.002612 0.003105 -0.009163 15 S -0.050824 0.012162 0.001472 -0.000361 0.001517 0.004034 16 H 0.004382 -0.001070 0.000013 -0.000100 0.000011 0.000172 7 8 9 10 11 12 1 N -0.053153 -0.051669 -0.055766 0.237180 -0.052052 -0.053253 2 C 0.003630 -0.005112 -0.009926 -0.068912 -0.005457 0.003969 3 H 0.000958 0.002809 -0.000636 -0.008462 -0.000071 -0.000460 4 H 0.006722 0.001211 -0.000349 0.002905 0.001104 0.006722 5 H -0.000485 -0.000005 -0.000926 -0.003518 0.002837 0.001121 6 C 0.437008 0.422428 0.423037 -0.072651 -0.008277 0.004033 7 H 0.610018 -0.024194 -0.020934 0.004297 -0.000231 0.007901 8 H -0.024194 0.632437 -0.008259 -0.008336 -0.000927 -0.000255 9 H -0.020934 -0.008259 0.648454 -0.004802 -0.000054 0.001842 10 C 0.004297 -0.008336 -0.004802 4.637570 0.422092 0.436988 11 H -0.000231 -0.000927 -0.000054 0.422092 0.633646 -0.024018 12 H 0.007901 -0.000255 0.001842 0.436988 -0.024018 0.609996 13 H 0.001950 0.000005 0.001353 0.423320 -0.008221 -0.021074 14 H -0.001659 0.002868 0.001239 -0.009133 0.002920 -0.001623 15 S -0.000134 0.001800 -0.000560 0.004042 0.001793 -0.000134 16 H 0.000067 0.000018 -0.000231 0.000188 0.000026 0.000070 13 14 15 16 1 N -0.055536 0.086211 -0.050824 0.004382 2 C -0.009984 -0.009803 0.012162 -0.001070 3 H -0.000928 0.003028 0.001472 0.000013 4 H -0.000366 -0.002612 -0.000361 -0.000100 5 H -0.000587 0.003105 0.001517 0.000011 6 C -0.004438 -0.009163 0.004034 0.000172 7 H 0.001950 -0.001659 -0.000134 0.000067 8 H 0.000005 0.002868 0.001800 0.000018 9 H 0.001353 0.001239 -0.000560 -0.000231 10 C 0.423320 -0.009133 0.004042 0.000188 11 H -0.008221 0.002920 0.001793 0.000026 12 H -0.021074 -0.001623 -0.000134 0.000070 13 H 0.647363 0.001235 -0.000536 -0.000220 14 H 0.001235 0.496173 0.294049 -0.003659 15 S -0.000536 0.294049 15.658406 0.343837 16 H -0.000220 -0.003659 0.343837 0.600181 Mulliken charges: 1 1 N -0.183398 2 C -0.016072 3 H 0.030842 4 H 0.011291 5 H 0.030676 6 C 0.007183 7 H 0.028240 8 H 0.035181 9 H 0.026518 10 C 0.007234 11 H 0.034889 12 H 0.028174 13 H 0.026665 14 H 0.146825 15 S -0.270563 16 H 0.056314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183398 2 C 0.056737 6 C 0.097122 10 C 0.096962 15 S -0.067423 APT charges: 1 1 N -0.730220 2 C 0.320294 3 H -0.008181 4 H -0.080935 5 H -0.009688 6 C 0.325565 7 H -0.083720 8 H -0.008474 9 H -0.012552 10 C 0.325567 11 H -0.007344 12 H -0.083747 13 H -0.013652 14 H 0.361693 15 S -0.326762 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730220 2 C 0.221491 6 C 0.220819 10 C 0.220824 15 S 0.067086 Electronic spatial extent (au): = 929.4597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6736 Y= -0.8315 Z= 0.0011 Tot= 2.7999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8846 YY= -39.8778 ZZ= -43.0010 XY= -2.7119 XZ= -0.0018 YZ= 0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6301 YY= 3.3767 ZZ= 0.2535 XY= -2.7119 XZ= -0.0018 YZ= 0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1575 YYY= -1.7387 ZZZ= -0.0208 XYY= 1.6766 XXY= -8.2628 XXZ= 0.0047 XZZ= -6.1632 YZZ= 0.0040 YYZ= 0.0309 XYZ= -0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8287 YYYY= -220.3653 ZZZZ= -219.9090 XXXY= -48.2665 XXXZ= -0.0095 YYYX= -27.0190 YYYZ= 0.0163 ZZZX= 0.0407 ZZZY= 0.0211 XXYY= -179.4372 XXZZ= -198.1621 YYZZ= -74.1359 XXYZ= 0.0109 YYXZ= -0.0517 ZZXY= -8.6321 N-N= 2.356419602152D+02 E-N=-1.825771847612D+03 KE= 5.723941904660D+02 Exact polarizability: 90.691 0.787 74.234 -0.006 -0.016 75.398 Approx polarizability: 117.865 -0.312 106.406 -0.013 -0.021 103.034 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000270 0.000000364 -0.000014588 2 6 -0.000037449 -0.000048227 -0.005065297 3 1 0.001219515 0.001475293 0.002613960 4 1 0.000000369 0.000000195 -0.000098654 5 1 -0.001182512 -0.001428728 0.002537676 6 6 0.000091226 0.003222080 0.001925482 7 1 -0.000029528 0.000059831 0.000037801 8 1 -0.000922814 -0.001141187 -0.001928736 9 1 0.000862049 -0.002137154 -0.000020905 10 6 -0.000132399 -0.003200564 0.001974372 11 1 0.000944786 0.001166368 -0.001974876 12 1 0.000030119 -0.000059911 0.000037574 13 1 -0.000843208 0.002091563 -0.000022055 14 1 0.000000295 0.000000101 -0.000001010 15 16 -0.000000311 0.000000083 -0.000001636 16 1 0.000000133 -0.000000108 0.000000892 ------------------------------------------------------------------- Cartesian Forces: Max 0.005065297 RMS 0.001419651 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 40 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6530522408 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6419638498 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 0.000238 Rot= 1.000000 0.000014 -0.000022 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016547972 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68494569D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.49D-04 4.57D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 31 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.58D-09 9.76D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.60D-12 3.40D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 5.01D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 280 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20064 -10.20061 -10.20061 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93968 Alpha occ. eigenvalues -- -0.72156 -0.72128 -0.71536 -0.60716 -0.48922 Alpha occ. eigenvalues -- -0.48396 -0.48323 -0.41745 -0.40999 -0.40919 Alpha occ. eigenvalues -- -0.38494 -0.37965 -0.37885 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23658 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04406 0.04800 0.05433 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08302 0.08847 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10614 0.10811 0.11462 0.12242 0.12464 Alpha virt. eigenvalues -- 0.13903 0.14109 0.16267 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17496 0.18314 0.19543 0.19616 0.19752 Alpha virt. eigenvalues -- 0.19827 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23230 0.24273 0.24858 0.25258 0.25611 Alpha virt. eigenvalues -- 0.26193 0.26525 0.26612 0.26631 0.27257 Alpha virt. eigenvalues -- 0.28086 0.28643 0.28718 0.28766 0.29516 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31212 0.32431 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34360 0.34397 0.35680 Alpha virt. eigenvalues -- 0.35798 0.36492 0.36866 0.37174 0.37341 Alpha virt. eigenvalues -- 0.38220 0.38880 0.38903 0.40232 0.41344 Alpha virt. eigenvalues -- 0.42184 0.42989 0.43034 0.44201 0.44654 Alpha virt. eigenvalues -- 0.44802 0.46074 0.46103 0.47095 0.47616 Alpha virt. eigenvalues -- 0.48050 0.48693 0.49198 0.49883 0.49891 Alpha virt. eigenvalues -- 0.50963 0.52643 0.53930 0.54637 0.55566 Alpha virt. eigenvalues -- 0.55779 0.56293 0.56870 0.57601 0.58191 Alpha virt. eigenvalues -- 0.59763 0.59866 0.60203 0.61200 0.63761 Alpha virt. eigenvalues -- 0.64417 0.64641 0.65123 0.67446 0.67577 Alpha virt. eigenvalues -- 0.67955 0.73411 0.73664 0.74550 0.75036 Alpha virt. eigenvalues -- 0.76833 0.78268 0.78685 0.79447 0.81232 Alpha virt. eigenvalues -- 0.81900 0.82920 0.83214 0.84268 0.87192 Alpha virt. eigenvalues -- 0.87710 0.88220 0.88338 0.88903 0.91486 Alpha virt. eigenvalues -- 0.92777 0.93330 0.93379 0.96487 0.97384 Alpha virt. eigenvalues -- 0.99228 0.99306 1.00748 1.01091 1.02730 Alpha virt. eigenvalues -- 1.03026 1.03982 1.04656 1.04828 1.05937 Alpha virt. eigenvalues -- 1.06618 1.08890 1.09457 1.09847 1.10502 Alpha virt. eigenvalues -- 1.11212 1.12301 1.12918 1.12996 1.14226 Alpha virt. eigenvalues -- 1.15962 1.16125 1.17706 1.18744 1.19121 Alpha virt. eigenvalues -- 1.21192 1.23609 1.23756 1.24718 1.24804 Alpha virt. eigenvalues -- 1.25457 1.26048 1.26632 1.29942 1.31675 Alpha virt. eigenvalues -- 1.32264 1.32274 1.32914 1.36152 1.37582 Alpha virt. eigenvalues -- 1.37911 1.38336 1.40562 1.42126 1.44169 Alpha virt. eigenvalues -- 1.44302 1.45642 1.45857 1.47256 1.47980 Alpha virt. eigenvalues -- 1.49409 1.49848 1.50249 1.56899 1.57531 Alpha virt. eigenvalues -- 1.58773 1.59968 1.60985 1.61370 1.65524 Alpha virt. eigenvalues -- 1.66235 1.67803 1.73398 1.75782 1.80057 Alpha virt. eigenvalues -- 1.80406 1.83666 1.84183 1.84481 1.88748 Alpha virt. eigenvalues -- 1.89349 1.89828 1.94994 1.98656 1.99050 Alpha virt. eigenvalues -- 2.00179 2.03428 2.04059 2.04278 2.05700 Alpha virt. eigenvalues -- 2.06759 2.07787 2.09475 2.09927 2.13868 Alpha virt. eigenvalues -- 2.14769 2.14966 2.16218 2.16570 2.17018 Alpha virt. eigenvalues -- 2.17851 2.20406 2.20824 2.22356 2.23580 Alpha virt. eigenvalues -- 2.24213 2.26044 2.26116 2.27475 2.29414 Alpha virt. eigenvalues -- 2.30027 2.31726 2.33492 2.34067 2.34451 Alpha virt. eigenvalues -- 2.37162 2.37912 2.38573 2.40562 2.42909 Alpha virt. eigenvalues -- 2.44028 2.47479 2.48430 2.51319 2.52811 Alpha virt. eigenvalues -- 2.52829 2.54417 2.54616 2.55217 2.56132 Alpha virt. eigenvalues -- 2.56749 2.57447 2.58674 2.60984 2.62243 Alpha virt. eigenvalues -- 2.66727 2.68348 2.68403 2.69337 2.70228 Alpha virt. eigenvalues -- 2.70559 2.71168 2.71274 2.73780 2.76912 Alpha virt. eigenvalues -- 2.77733 2.79547 2.81095 2.82286 2.83594 Alpha virt. eigenvalues -- 2.84478 2.87738 2.87789 2.87978 2.90047 Alpha virt. eigenvalues -- 2.90128 2.91937 2.92605 2.93075 2.94302 Alpha virt. eigenvalues -- 2.95723 2.96195 2.96565 2.99049 2.99442 Alpha virt. eigenvalues -- 3.01102 3.01560 3.02028 3.02801 3.04350 Alpha virt. eigenvalues -- 3.05445 3.06702 3.06933 3.07529 3.09829 Alpha virt. eigenvalues -- 3.12698 3.15588 3.16760 3.17833 3.18433 Alpha virt. eigenvalues -- 3.19492 3.20539 3.24700 3.25127 3.26731 Alpha virt. eigenvalues -- 3.27780 3.30965 3.31572 3.32618 3.33088 Alpha virt. eigenvalues -- 3.33131 3.35248 3.36234 3.38704 3.40094 Alpha virt. eigenvalues -- 3.40407 3.41805 3.44892 3.45175 3.46251 Alpha virt. eigenvalues -- 3.47144 3.49699 3.50241 3.54991 3.55183 Alpha virt. eigenvalues -- 3.55509 3.55769 3.58284 3.58987 3.62458 Alpha virt. eigenvalues -- 3.62715 3.66599 3.67317 3.67487 3.69628 Alpha virt. eigenvalues -- 3.74964 3.75172 3.76430 3.76774 3.81310 Alpha virt. eigenvalues -- 3.81744 3.82220 3.90617 3.90911 3.91209 Alpha virt. eigenvalues -- 3.95189 3.95909 3.96567 3.97062 3.98007 Alpha virt. eigenvalues -- 3.99943 4.01604 4.03038 4.03821 4.07603 Alpha virt. eigenvalues -- 4.09025 4.09059 4.14041 4.14177 4.21056 Alpha virt. eigenvalues -- 4.21380 4.24920 4.25803 4.29466 4.37165 Alpha virt. eigenvalues -- 4.42499 4.44125 4.48041 4.48613 4.53611 Alpha virt. eigenvalues -- 4.60467 4.81683 4.83107 4.90572 5.10880 Alpha virt. eigenvalues -- 5.11320 5.15636 5.18486 5.28528 5.28775 Alpha virt. eigenvalues -- 5.46263 5.46542 5.52489 5.52568 5.57478 Alpha virt. eigenvalues -- 5.58782 5.69063 5.69340 5.72524 5.73110 Alpha virt. eigenvalues -- 5.76912 5.77436 5.77789 5.77986 5.79571 Alpha virt. eigenvalues -- 5.81840 5.82346 5.83409 5.83607 5.84068 Alpha virt. eigenvalues -- 5.85794 5.87537 5.90513 5.90639 5.90901 Alpha virt. eigenvalues -- 5.92846 5.93023 5.93310 5.94363 5.95074 Alpha virt. eigenvalues -- 5.99690 5.99936 6.05180 6.05746 6.06054 Alpha virt. eigenvalues -- 6.06534 6.06759 6.13385 6.14363 6.17220 Alpha virt. eigenvalues -- 6.21280 6.23082 6.23782 6.23806 6.26399 Alpha virt. eigenvalues -- 6.26977 6.28011 6.30286 6.30598 6.32291 Alpha virt. eigenvalues -- 6.33591 6.34926 6.36068 6.36717 6.38208 Alpha virt. eigenvalues -- 6.38751 6.39221 6.43289 6.46044 6.46546 Alpha virt. eigenvalues -- 6.47639 6.48104 6.50230 6.51090 6.52329 Alpha virt. eigenvalues -- 6.55383 6.55863 6.59820 6.64615 6.65314 Alpha virt. eigenvalues -- 6.68355 6.69003 6.69651 6.70374 6.75013 Alpha virt. eigenvalues -- 6.75446 6.76657 6.80038 6.80585 6.82729 Alpha virt. eigenvalues -- 6.83103 6.85127 6.87529 6.88082 6.94226 Alpha virt. eigenvalues -- 6.99928 7.01183 7.01853 7.05709 7.06140 Alpha virt. eigenvalues -- 7.08623 7.16529 7.17496 7.22087 7.24489 Alpha virt. eigenvalues -- 7.25724 7.36391 7.37097 7.37374 7.38105 Alpha virt. eigenvalues -- 7.39774 7.40153 7.40341 7.42408 7.43452 Alpha virt. eigenvalues -- 7.44157 7.48075 7.48608 7.48889 7.49853 Alpha virt. eigenvalues -- 7.50063 7.50503 7.50603 7.57138 7.57475 Alpha virt. eigenvalues -- 7.63410 7.66412 7.66643 7.68755 7.72606 Alpha virt. eigenvalues -- 7.73436 7.73967 7.75612 7.78254 7.80030 Alpha virt. eigenvalues -- 7.80362 7.81548 7.82475 7.84995 7.86053 Alpha virt. eigenvalues -- 7.86171 7.95346 7.96364 7.97040 7.98686 Alpha virt. eigenvalues -- 7.98790 7.99384 8.02087 8.03399 8.04186 Alpha virt. eigenvalues -- 8.05354 8.05845 8.07811 8.09379 8.13479 Alpha virt. eigenvalues -- 8.13534 8.14219 8.14682 8.17046 8.18688 Alpha virt. eigenvalues -- 8.19235 8.19424 8.22153 8.22539 8.23622 Alpha virt. eigenvalues -- 8.23820 8.26932 8.33484 8.36328 8.36961 Alpha virt. eigenvalues -- 8.38939 8.39700 8.40294 8.41343 8.41824 Alpha virt. eigenvalues -- 8.44973 8.45741 8.47963 8.48408 8.49195 Alpha virt. eigenvalues -- 8.49944 8.51392 8.51965 8.52175 8.52808 Alpha virt. eigenvalues -- 8.54326 8.57982 8.58854 8.59008 8.60452 Alpha virt. eigenvalues -- 8.60729 8.63799 8.66950 8.67711 8.71055 Alpha virt. eigenvalues -- 8.73467 8.79470 8.85572 8.85842 8.87843 Alpha virt. eigenvalues -- 8.89606 8.89813 8.90650 8.91513 8.91919 Alpha virt. eigenvalues -- 8.93689 8.96758 8.98152 8.98403 9.00663 Alpha virt. eigenvalues -- 9.01938 9.03650 9.05580 9.06087 9.07408 Alpha virt. eigenvalues -- 9.08933 9.13354 9.13505 9.13715 9.16637 Alpha virt. eigenvalues -- 9.17146 9.23306 9.31587 9.42874 9.43597 Alpha virt. eigenvalues -- 9.48868 9.67691 9.72866 9.73443 9.76946 Alpha virt. eigenvalues -- 9.79118 9.79622 9.81277 9.83739 9.84645 Alpha virt. eigenvalues -- 9.85354 9.87706 9.88399 9.89612 9.90367 Alpha virt. eigenvalues -- 9.91305 9.93567 9.94764 9.95304 10.12045 Alpha virt. eigenvalues -- 10.12731 10.13237 10.22344 10.22803 10.25846 Alpha virt. eigenvalues -- 10.27552 10.28350 10.32835 10.40801 10.42831 Alpha virt. eigenvalues -- 10.44901 10.46018 10.58402 10.58886 10.62342 Alpha virt. eigenvalues -- 10.62566 10.68599 10.71199 10.78068 11.01353 Alpha virt. eigenvalues -- 11.35792 11.35863 12.08985 12.29519 12.32568 Alpha virt. eigenvalues -- 12.34155 12.35031 12.35589 12.44258 13.29036 Alpha virt. eigenvalues -- 13.36560 13.36807 24.76583 28.76146 29.05416 Alpha virt. eigenvalues -- 29.09800 29.09992 29.14187 29.18874 38.10147 Alpha virt. eigenvalues -- 84.18534 148.14895 148.15312 148.15694 197.46195 Alpha virt. eigenvalues -- 451.22642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929234 0.221930 -0.054184 -0.052065 -0.054349 0.236424 2 C 0.221930 4.664057 0.428108 0.434045 0.427661 -0.068024 3 H -0.054184 0.428108 0.635570 -0.022065 -0.012723 -0.003358 4 H -0.052065 0.434045 -0.022065 0.632876 -0.022109 0.003031 5 H -0.054349 0.427661 -0.012723 -0.022109 0.637007 -0.008428 6 C 0.236424 -0.068024 -0.003358 0.003031 -0.008428 4.638029 7 H -0.053496 0.003891 0.001109 0.006675 -0.000468 0.436848 8 H -0.051865 -0.004922 0.002999 0.001225 -0.000024 0.422316 9 H -0.055808 -0.009867 -0.000607 -0.000356 -0.000934 0.423095 10 C 0.238071 -0.070107 -0.008591 0.003027 -0.004110 -0.072649 11 H -0.051862 -0.005650 -0.000051 0.001091 0.002648 -0.008320 12 H -0.052911 0.003709 -0.000477 0.006770 0.000968 0.004032 13 H -0.055492 -0.010042 -0.000920 -0.000359 -0.000616 -0.004503 14 H 0.086211 -0.009804 0.003146 -0.002612 0.002987 -0.009142 15 S -0.050823 0.012162 0.001510 -0.000361 0.001479 0.004059 16 H 0.004382 -0.001070 0.000012 -0.000100 0.000012 0.000170 7 8 9 10 11 12 1 N -0.053496 -0.051865 -0.055808 0.238071 -0.051862 -0.052911 2 C 0.003891 -0.004922 -0.009867 -0.070107 -0.005650 0.003709 3 H 0.001109 0.002999 -0.000607 -0.008591 -0.000051 -0.000477 4 H 0.006675 0.001225 -0.000356 0.003027 0.001091 0.006770 5 H -0.000468 -0.000024 -0.000934 -0.004110 0.002648 0.000968 6 C 0.436848 0.422316 0.423095 -0.072649 -0.008320 0.004032 7 H 0.610215 -0.024053 -0.020929 0.004298 -0.000238 0.007902 8 H -0.024053 0.632358 -0.008233 -0.008292 -0.000927 -0.000248 9 H -0.020929 -0.008233 0.648186 -0.004738 -0.000040 0.001870 10 C 0.004298 -0.008292 -0.004738 4.637415 0.422203 0.437152 11 H -0.000238 -0.000927 -0.000040 0.422203 0.633733 -0.024159 12 H 0.007902 -0.000248 0.001870 0.437152 -0.024159 0.609796 13 H 0.001922 -0.000009 0.001353 0.423263 -0.008249 -0.021080 14 H -0.001630 0.002922 0.001274 -0.009155 0.002868 -0.001653 15 S -0.000143 0.001773 -0.000574 0.004018 0.001820 -0.000125 16 H 0.000069 0.000021 -0.000226 0.000190 0.000023 0.000069 13 14 15 16 1 N -0.055492 0.086211 -0.050823 0.004382 2 C -0.010042 -0.009804 0.012162 -0.001070 3 H -0.000920 0.003146 0.001510 0.000012 4 H -0.000359 -0.002612 -0.000361 -0.000100 5 H -0.000616 0.002987 0.001479 0.000012 6 C -0.004503 -0.009142 0.004059 0.000170 7 H 0.001922 -0.001630 -0.000143 0.000069 8 H -0.000009 0.002922 0.001773 0.000021 9 H 0.001353 0.001274 -0.000574 -0.000226 10 C 0.423263 -0.009155 0.004018 0.000190 11 H -0.008249 0.002868 0.001820 0.000023 12 H -0.021080 -0.001653 -0.000125 0.000069 13 H 0.647636 0.001200 -0.000522 -0.000225 14 H 0.001200 0.496174 0.294049 -0.003659 15 S -0.000522 0.294049 15.658405 0.343837 16 H -0.000225 -0.003659 0.343837 0.600181 Mulliken charges: 1 1 N -0.183397 2 C -0.016077 3 H 0.030523 4 H 0.011289 5 H 0.031000 6 C 0.006422 7 H 0.028027 8 H 0.034960 9 H 0.026535 10 C 0.008004 11 H 0.035111 12 H 0.028386 13 H 0.026641 14 H 0.146824 15 S -0.270563 16 H 0.056314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183397 2 C 0.056736 6 C 0.095943 10 C 0.098143 15 S -0.067425 APT charges: 1 1 N -0.730222 2 C 0.320290 3 H -0.009743 4 H -0.080934 5 H -0.008122 6 C 0.325636 7 H -0.083750 8 H -0.008426 9 H -0.012522 10 C 0.325492 11 H -0.007388 12 H -0.083718 13 H -0.013680 14 H 0.361694 15 S -0.326762 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730222 2 C 0.221491 6 C 0.220938 10 C 0.220706 15 S 0.067087 Electronic spatial extent (au): = 929.4597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6736 Y= -0.8316 Z= -0.0083 Tot= 2.7999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8846 YY= -39.8778 ZZ= -43.0010 XY= -2.7119 XZ= 0.0136 YZ= -0.0125 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6302 YY= 3.3767 ZZ= 0.2535 XY= -2.7119 XZ= 0.0136 YZ= -0.0125 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1574 YYY= -1.7388 ZZZ= -0.0758 XYY= 1.6766 XXY= -8.2628 XXZ= -0.0325 XZZ= -6.1632 YZZ= 0.0040 YYZ= -0.0172 XYZ= 0.0219 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8289 YYYY= -220.3653 ZZZZ= -219.9090 XXXY= -48.2665 XXXZ= 0.0509 YYYX= -27.0189 YYYZ= -0.1607 ZZZX= 0.0802 ZZZY= -0.1047 XXYY= -179.4372 XXZZ= -198.1621 YYZZ= -74.1359 XXYZ= -0.0741 YYXZ= 0.0132 ZZXY= -8.6321 N-N= 2.356419638498D+02 E-N=-1.825771855041D+03 KE= 5.723941894117D+02 Exact polarizability: 90.691 0.787 74.234 0.055 0.111 75.398 Approx polarizability: 117.865 -0.312 106.406 0.112 0.152 103.034 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000287 0.000000759 0.000119115 2 6 -0.000041048 -0.000052900 0.005310174 3 1 -0.001238048 -0.001508820 -0.002665932 4 1 0.000000390 0.000000232 0.000112522 5 1 0.001278625 0.001559963 -0.002749824 6 6 0.000104365 0.003059760 0.001839735 7 1 0.000003100 0.000063926 0.000036177 8 1 -0.000905471 -0.001101117 -0.001907457 9 1 0.000791588 -0.001976921 -0.000033928 10 6 -0.000141618 -0.003044094 0.001886131 11 1 0.000926355 0.001125156 -0.001951391 12 1 -0.000002558 -0.000063985 0.000035930 13 1 -0.000775511 0.001937963 -0.000034918 14 1 0.000000285 0.000000109 0.000005809 15 16 -0.000000304 0.000000079 -0.000000186 16 1 0.000000136 -0.000000109 -0.000001955 ------------------------------------------------------------------- Cartesian Forces: Max 0.005310174 RMS 0.001420720 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 41 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6530522426 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6419638517 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.41D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.90D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000000 0.000000 -0.000238 Rot= 1.000000 -0.000014 0.000022 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016547972 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68494569D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.59D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.49D-04 4.57D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.51D-06 2.37D-04. 32 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.58D-09 9.76D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.62D-12 3.40D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.84D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 281 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20064 -10.20061 -10.20061 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93968 Alpha occ. eigenvalues -- -0.72156 -0.72128 -0.71536 -0.60716 -0.48922 Alpha occ. eigenvalues -- -0.48396 -0.48323 -0.41745 -0.40999 -0.40919 Alpha occ. eigenvalues -- -0.38494 -0.37965 -0.37885 -0.34590 -0.24271 Alpha occ. eigenvalues -- -0.23658 Alpha virt. eigenvalues -- -0.01287 0.01026 0.01501 0.01698 0.03137 Alpha virt. eigenvalues -- 0.04156 0.04406 0.04800 0.05433 0.05916 Alpha virt. eigenvalues -- 0.06217 0.08302 0.08847 0.08930 0.10096 Alpha virt. eigenvalues -- 0.10614 0.10811 0.11462 0.12242 0.12464 Alpha virt. eigenvalues -- 0.13903 0.14109 0.16267 0.16639 0.16934 Alpha virt. eigenvalues -- 0.17496 0.18314 0.19543 0.19616 0.19752 Alpha virt. eigenvalues -- 0.19827 0.20388 0.20971 0.21990 0.22765 Alpha virt. eigenvalues -- 0.23230 0.24273 0.24858 0.25258 0.25611 Alpha virt. eigenvalues -- 0.26193 0.26525 0.26612 0.26631 0.27257 Alpha virt. eigenvalues -- 0.28086 0.28643 0.28718 0.28766 0.29516 Alpha virt. eigenvalues -- 0.29688 0.30079 0.31212 0.32431 0.32919 Alpha virt. eigenvalues -- 0.33400 0.33626 0.34360 0.34397 0.35680 Alpha virt. eigenvalues -- 0.35798 0.36492 0.36866 0.37174 0.37341 Alpha virt. eigenvalues -- 0.38220 0.38880 0.38903 0.40232 0.41344 Alpha virt. eigenvalues -- 0.42184 0.42989 0.43034 0.44201 0.44654 Alpha virt. eigenvalues -- 0.44802 0.46074 0.46103 0.47095 0.47616 Alpha virt. eigenvalues -- 0.48050 0.48693 0.49198 0.49883 0.49891 Alpha virt. eigenvalues -- 0.50963 0.52643 0.53930 0.54637 0.55566 Alpha virt. eigenvalues -- 0.55779 0.56293 0.56870 0.57601 0.58191 Alpha virt. eigenvalues -- 0.59763 0.59866 0.60203 0.61200 0.63761 Alpha virt. eigenvalues -- 0.64417 0.64641 0.65123 0.67446 0.67577 Alpha virt. eigenvalues -- 0.67955 0.73411 0.73664 0.74550 0.75036 Alpha virt. eigenvalues -- 0.76833 0.78268 0.78685 0.79447 0.81232 Alpha virt. eigenvalues -- 0.81900 0.82920 0.83214 0.84268 0.87192 Alpha virt. eigenvalues -- 0.87710 0.88220 0.88338 0.88903 0.91486 Alpha virt. eigenvalues -- 0.92777 0.93330 0.93379 0.96487 0.97384 Alpha virt. eigenvalues -- 0.99228 0.99306 1.00748 1.01091 1.02730 Alpha virt. eigenvalues -- 1.03026 1.03982 1.04656 1.04828 1.05937 Alpha virt. eigenvalues -- 1.06618 1.08890 1.09457 1.09847 1.10502 Alpha virt. eigenvalues -- 1.11212 1.12301 1.12918 1.12996 1.14226 Alpha virt. eigenvalues -- 1.15962 1.16125 1.17706 1.18744 1.19121 Alpha virt. eigenvalues -- 1.21192 1.23609 1.23756 1.24718 1.24804 Alpha virt. eigenvalues -- 1.25457 1.26048 1.26632 1.29942 1.31675 Alpha virt. eigenvalues -- 1.32264 1.32274 1.32914 1.36152 1.37582 Alpha virt. eigenvalues -- 1.37911 1.38336 1.40562 1.42126 1.44169 Alpha virt. eigenvalues -- 1.44302 1.45642 1.45857 1.47256 1.47980 Alpha virt. eigenvalues -- 1.49409 1.49848 1.50249 1.56899 1.57531 Alpha virt. eigenvalues -- 1.58773 1.59968 1.60985 1.61370 1.65524 Alpha virt. eigenvalues -- 1.66235 1.67803 1.73398 1.75782 1.80057 Alpha virt. eigenvalues -- 1.80406 1.83666 1.84183 1.84481 1.88748 Alpha virt. eigenvalues -- 1.89349 1.89828 1.94994 1.98656 1.99050 Alpha virt. eigenvalues -- 2.00179 2.03428 2.04059 2.04278 2.05700 Alpha virt. eigenvalues -- 2.06759 2.07787 2.09475 2.09927 2.13868 Alpha virt. eigenvalues -- 2.14769 2.14966 2.16218 2.16570 2.17018 Alpha virt. eigenvalues -- 2.17851 2.20406 2.20824 2.22356 2.23580 Alpha virt. eigenvalues -- 2.24213 2.26044 2.26116 2.27475 2.29414 Alpha virt. eigenvalues -- 2.30027 2.31726 2.33492 2.34067 2.34451 Alpha virt. eigenvalues -- 2.37162 2.37912 2.38573 2.40562 2.42909 Alpha virt. eigenvalues -- 2.44028 2.47479 2.48430 2.51319 2.52811 Alpha virt. eigenvalues -- 2.52829 2.54417 2.54616 2.55217 2.56132 Alpha virt. eigenvalues -- 2.56749 2.57447 2.58674 2.60984 2.62243 Alpha virt. eigenvalues -- 2.66727 2.68348 2.68403 2.69337 2.70228 Alpha virt. eigenvalues -- 2.70559 2.71168 2.71274 2.73780 2.76912 Alpha virt. eigenvalues -- 2.77733 2.79547 2.81095 2.82286 2.83594 Alpha virt. eigenvalues -- 2.84478 2.87738 2.87789 2.87978 2.90047 Alpha virt. eigenvalues -- 2.90128 2.91937 2.92605 2.93075 2.94302 Alpha virt. eigenvalues -- 2.95723 2.96195 2.96565 2.99049 2.99442 Alpha virt. eigenvalues -- 3.01102 3.01560 3.02028 3.02801 3.04350 Alpha virt. eigenvalues -- 3.05445 3.06702 3.06933 3.07529 3.09829 Alpha virt. eigenvalues -- 3.12698 3.15588 3.16760 3.17833 3.18433 Alpha virt. eigenvalues -- 3.19492 3.20539 3.24700 3.25127 3.26731 Alpha virt. eigenvalues -- 3.27780 3.30965 3.31572 3.32618 3.33088 Alpha virt. eigenvalues -- 3.33131 3.35248 3.36234 3.38704 3.40094 Alpha virt. eigenvalues -- 3.40407 3.41805 3.44892 3.45175 3.46251 Alpha virt. eigenvalues -- 3.47144 3.49699 3.50241 3.54991 3.55183 Alpha virt. eigenvalues -- 3.55509 3.55769 3.58284 3.58987 3.62458 Alpha virt. eigenvalues -- 3.62715 3.66599 3.67317 3.67487 3.69628 Alpha virt. eigenvalues -- 3.74964 3.75172 3.76430 3.76774 3.81310 Alpha virt. eigenvalues -- 3.81744 3.82220 3.90617 3.90911 3.91209 Alpha virt. eigenvalues -- 3.95189 3.95909 3.96567 3.97062 3.98007 Alpha virt. eigenvalues -- 3.99943 4.01604 4.03038 4.03821 4.07603 Alpha virt. eigenvalues -- 4.09025 4.09059 4.14041 4.14177 4.21056 Alpha virt. eigenvalues -- 4.21380 4.24920 4.25803 4.29466 4.37165 Alpha virt. eigenvalues -- 4.42499 4.44125 4.48041 4.48613 4.53611 Alpha virt. eigenvalues -- 4.60467 4.81683 4.83107 4.90572 5.10880 Alpha virt. eigenvalues -- 5.11320 5.15636 5.18486 5.28528 5.28775 Alpha virt. eigenvalues -- 5.46263 5.46542 5.52489 5.52568 5.57478 Alpha virt. eigenvalues -- 5.58782 5.69063 5.69340 5.72524 5.73110 Alpha virt. eigenvalues -- 5.76912 5.77436 5.77789 5.77986 5.79571 Alpha virt. eigenvalues -- 5.81840 5.82346 5.83409 5.83607 5.84068 Alpha virt. eigenvalues -- 5.85794 5.87537 5.90513 5.90639 5.90901 Alpha virt. eigenvalues -- 5.92846 5.93023 5.93310 5.94363 5.95074 Alpha virt. eigenvalues -- 5.99690 5.99936 6.05180 6.05746 6.06054 Alpha virt. eigenvalues -- 6.06534 6.06759 6.13385 6.14363 6.17220 Alpha virt. eigenvalues -- 6.21280 6.23082 6.23782 6.23806 6.26399 Alpha virt. eigenvalues -- 6.26977 6.28011 6.30286 6.30598 6.32291 Alpha virt. eigenvalues -- 6.33591 6.34926 6.36068 6.36717 6.38208 Alpha virt. eigenvalues -- 6.38751 6.39221 6.43289 6.46044 6.46546 Alpha virt. eigenvalues -- 6.47639 6.48104 6.50230 6.51090 6.52329 Alpha virt. eigenvalues -- 6.55383 6.55863 6.59820 6.64615 6.65314 Alpha virt. eigenvalues -- 6.68355 6.69003 6.69651 6.70374 6.75013 Alpha virt. eigenvalues -- 6.75446 6.76657 6.80038 6.80585 6.82729 Alpha virt. eigenvalues -- 6.83103 6.85127 6.87529 6.88082 6.94226 Alpha virt. eigenvalues -- 6.99928 7.01183 7.01853 7.05709 7.06140 Alpha virt. eigenvalues -- 7.08623 7.16529 7.17496 7.22087 7.24489 Alpha virt. eigenvalues -- 7.25724 7.36391 7.37097 7.37374 7.38105 Alpha virt. eigenvalues -- 7.39774 7.40153 7.40341 7.42408 7.43452 Alpha virt. eigenvalues -- 7.44157 7.48075 7.48608 7.48889 7.49853 Alpha virt. eigenvalues -- 7.50063 7.50503 7.50603 7.57138 7.57475 Alpha virt. eigenvalues -- 7.63410 7.66412 7.66643 7.68755 7.72606 Alpha virt. eigenvalues -- 7.73436 7.73967 7.75612 7.78254 7.80030 Alpha virt. eigenvalues -- 7.80362 7.81548 7.82475 7.84995 7.86053 Alpha virt. eigenvalues -- 7.86171 7.95346 7.96364 7.97040 7.98686 Alpha virt. eigenvalues -- 7.98790 7.99384 8.02087 8.03399 8.04186 Alpha virt. eigenvalues -- 8.05354 8.05845 8.07811 8.09379 8.13479 Alpha virt. eigenvalues -- 8.13534 8.14219 8.14682 8.17046 8.18688 Alpha virt. eigenvalues -- 8.19235 8.19424 8.22153 8.22539 8.23622 Alpha virt. eigenvalues -- 8.23820 8.26932 8.33484 8.36328 8.36961 Alpha virt. eigenvalues -- 8.38939 8.39700 8.40294 8.41343 8.41824 Alpha virt. eigenvalues -- 8.44973 8.45741 8.47963 8.48408 8.49195 Alpha virt. eigenvalues -- 8.49944 8.51392 8.51965 8.52175 8.52808 Alpha virt. eigenvalues -- 8.54326 8.57982 8.58854 8.59008 8.60452 Alpha virt. eigenvalues -- 8.60729 8.63799 8.66950 8.67711 8.71055 Alpha virt. eigenvalues -- 8.73467 8.79470 8.85572 8.85842 8.87843 Alpha virt. eigenvalues -- 8.89606 8.89813 8.90650 8.91513 8.91919 Alpha virt. eigenvalues -- 8.93689 8.96758 8.98152 8.98403 9.00663 Alpha virt. eigenvalues -- 9.01938 9.03650 9.05580 9.06087 9.07408 Alpha virt. eigenvalues -- 9.08933 9.13354 9.13505 9.13715 9.16637 Alpha virt. eigenvalues -- 9.17146 9.23306 9.31587 9.42874 9.43597 Alpha virt. eigenvalues -- 9.48868 9.67691 9.72866 9.73443 9.76946 Alpha virt. eigenvalues -- 9.79118 9.79622 9.81277 9.83739 9.84645 Alpha virt. eigenvalues -- 9.85354 9.87706 9.88399 9.89612 9.90367 Alpha virt. eigenvalues -- 9.91305 9.93567 9.94764 9.95304 10.12045 Alpha virt. eigenvalues -- 10.12731 10.13237 10.22344 10.22803 10.25846 Alpha virt. eigenvalues -- 10.27552 10.28350 10.32835 10.40801 10.42831 Alpha virt. eigenvalues -- 10.44901 10.46018 10.58402 10.58886 10.62342 Alpha virt. eigenvalues -- 10.62566 10.68599 10.71199 10.78068 11.01353 Alpha virt. eigenvalues -- 11.35792 11.35863 12.08985 12.29519 12.32568 Alpha virt. eigenvalues -- 12.34155 12.35031 12.35589 12.44258 13.29036 Alpha virt. eigenvalues -- 13.36560 13.36807 24.76583 28.76146 29.05416 Alpha virt. eigenvalues -- 29.09800 29.09992 29.14187 29.18874 38.10147 Alpha virt. eigenvalues -- 84.18534 148.14895 148.15312 148.15694 197.46195 Alpha virt. eigenvalues -- 451.22642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929234 0.221930 -0.054349 -0.052065 -0.054184 0.238071 2 C 0.221930 4.664057 0.427661 0.434045 0.428108 -0.070107 3 H -0.054349 0.427661 0.637007 -0.022109 -0.012723 -0.004110 4 H -0.052065 0.434045 -0.022109 0.632876 -0.022065 0.003027 5 H -0.054184 0.428108 -0.012723 -0.022065 0.635570 -0.008591 6 C 0.238071 -0.070107 -0.004110 0.003027 -0.008591 4.637415 7 H -0.052911 0.003709 0.000968 0.006770 -0.000477 0.437152 8 H -0.051862 -0.005650 0.002648 0.001091 -0.000051 0.422203 9 H -0.055492 -0.010042 -0.000616 -0.000359 -0.000920 0.423263 10 C 0.236424 -0.068024 -0.008428 0.003031 -0.003358 -0.072649 11 H -0.051865 -0.004922 -0.000024 0.001225 0.002999 -0.008292 12 H -0.053496 0.003891 -0.000468 0.006675 0.001109 0.004298 13 H -0.055808 -0.009867 -0.000934 -0.000356 -0.000607 -0.004738 14 H 0.086211 -0.009804 0.002987 -0.002612 0.003146 -0.009155 15 S -0.050823 0.012162 0.001479 -0.000361 0.001510 0.004018 16 H 0.004382 -0.001070 0.000012 -0.000100 0.000012 0.000190 7 8 9 10 11 12 1 N -0.052911 -0.051862 -0.055492 0.236424 -0.051865 -0.053496 2 C 0.003709 -0.005650 -0.010042 -0.068024 -0.004922 0.003891 3 H 0.000968 0.002648 -0.000616 -0.008428 -0.000024 -0.000468 4 H 0.006770 0.001091 -0.000359 0.003031 0.001225 0.006675 5 H -0.000477 -0.000051 -0.000920 -0.003358 0.002999 0.001109 6 C 0.437152 0.422203 0.423263 -0.072649 -0.008292 0.004298 7 H 0.609796 -0.024159 -0.021080 0.004032 -0.000248 0.007902 8 H -0.024159 0.633733 -0.008249 -0.008320 -0.000927 -0.000238 9 H -0.021080 -0.008249 0.647636 -0.004503 -0.000009 0.001922 10 C 0.004032 -0.008320 -0.004503 4.638029 0.422316 0.436848 11 H -0.000248 -0.000927 -0.000009 0.422316 0.632358 -0.024053 12 H 0.007902 -0.000238 0.001922 0.436848 -0.024053 0.610215 13 H 0.001870 -0.000040 0.001353 0.423095 -0.008233 -0.020929 14 H -0.001653 0.002868 0.001200 -0.009142 0.002922 -0.001630 15 S -0.000125 0.001820 -0.000522 0.004059 0.001773 -0.000143 16 H 0.000069 0.000023 -0.000225 0.000170 0.000021 0.000069 13 14 15 16 1 N -0.055808 0.086211 -0.050823 0.004382 2 C -0.009867 -0.009804 0.012162 -0.001070 3 H -0.000934 0.002987 0.001479 0.000012 4 H -0.000356 -0.002612 -0.000361 -0.000100 5 H -0.000607 0.003146 0.001510 0.000012 6 C -0.004738 -0.009155 0.004018 0.000190 7 H 0.001870 -0.001653 -0.000125 0.000069 8 H -0.000040 0.002868 0.001820 0.000023 9 H 0.001353 0.001200 -0.000522 -0.000225 10 C 0.423095 -0.009142 0.004059 0.000170 11 H -0.008233 0.002922 0.001773 0.000021 12 H -0.020929 -0.001630 -0.000143 0.000069 13 H 0.648186 0.001274 -0.000574 -0.000226 14 H 0.001274 0.496174 0.294049 -0.003659 15 S -0.000574 0.294049 15.658405 0.343837 16 H -0.000226 -0.003659 0.343837 0.600181 Mulliken charges: 1 1 N -0.183397 2 C -0.016077 3 H 0.031000 4 H 0.011289 5 H 0.030523 6 C 0.008004 7 H 0.028386 8 H 0.035111 9 H 0.026641 10 C 0.006422 11 H 0.034960 12 H 0.028027 13 H 0.026535 14 H 0.146824 15 S -0.270563 16 H 0.056314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183397 2 C 0.056736 6 C 0.098143 10 C 0.095943 15 S -0.067425 APT charges: 1 1 N -0.730222 2 C 0.320290 3 H -0.008122 4 H -0.080934 5 H -0.009743 6 C 0.325492 7 H -0.083718 8 H -0.007388 9 H -0.013680 10 C 0.325636 11 H -0.008426 12 H -0.083750 13 H -0.012522 14 H 0.361694 15 S -0.326762 16 H 0.032155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730222 2 C 0.221491 6 C 0.220706 10 C 0.220938 15 S 0.067087 Electronic spatial extent (au): = 929.4597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6736 Y= -0.8316 Z= 0.0083 Tot= 2.7999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8846 YY= -39.8778 ZZ= -43.0010 XY= -2.7119 XZ= -0.0136 YZ= 0.0125 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6302 YY= 3.3767 ZZ= 0.2535 XY= -2.7119 XZ= -0.0136 YZ= 0.0125 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1574 YYY= -1.7388 ZZZ= 0.0758 XYY= 1.6766 XXY= -8.2628 XXZ= 0.0325 XZZ= -6.1632 YZZ= 0.0040 YYZ= 0.0172 XYZ= -0.0219 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8289 YYYY= -220.3653 ZZZZ= -219.9090 XXXY= -48.2665 XXXZ= -0.0509 YYYX= -27.0189 YYYZ= 0.1607 ZZZX= -0.0802 ZZZY= 0.1047 XXYY= -179.4372 XXZZ= -198.1621 YYZZ= -74.1359 XXYZ= 0.0741 YYXZ= -0.0132 ZZXY= -8.6321 N-N= 2.356419638517D+02 E-N=-1.825771855045D+03 KE= 5.723941894122D+02 Exact polarizability: 90.691 0.787 74.234 -0.055 -0.111 75.398 Approx polarizability: 117.865 -0.312 106.406 -0.112 -0.152 103.034 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000287 0.000000759 -0.000119115 2 6 -0.000041048 -0.000052900 -0.005310174 3 1 0.001278625 0.001559963 0.002749824 4 1 0.000000390 0.000000232 -0.000112522 5 1 -0.001238048 -0.001508820 0.002665932 6 6 -0.000141618 -0.003044094 -0.001886131 7 1 -0.000002558 -0.000063985 -0.000035930 8 1 0.000926355 0.001125156 0.001951391 9 1 -0.000775511 0.001937963 0.000034918 10 6 0.000104365 0.003059760 -0.001839735 11 1 -0.000905471 -0.001101118 0.001907457 12 1 0.000003100 0.000063926 -0.000036177 13 1 0.000791588 -0.001976921 0.000033928 14 1 0.000000285 0.000000109 -0.000005809 15 16 -0.000000304 0.000000079 0.000000186 16 1 0.000000136 -0.000000109 0.000001955 ------------------------------------------------------------------- Cartesian Forces: Max 0.005310174 RMS 0.001420720 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 41 step-down number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6509636716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6398751783 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.44D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.92D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= 0.000007 0.000235 0.000000 Rot= 1.000000 0.000000 0.000000 0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016547989 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68259776D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.60D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.38D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.56D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.55D-04 4.60D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.53D-06 2.36D-04. 33 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.51D-09 9.67D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.48D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.88D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 282 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33160 -10.20067 -10.20067 -10.20058 Alpha occ. eigenvalues -- -7.91268 -5.87552 -5.87245 -5.86775 -0.93968 Alpha occ. eigenvalues -- -0.72160 -0.72120 -0.71536 -0.60715 -0.48918 Alpha occ. eigenvalues -- -0.48407 -0.48315 -0.41740 -0.41016 -0.40906 Alpha occ. eigenvalues -- -0.38492 -0.37970 -0.37874 -0.34591 -0.24271 Alpha occ. eigenvalues -- -0.23658 Alpha virt. eigenvalues -- -0.01287 0.01025 0.01500 0.01700 0.03136 Alpha virt. eigenvalues -- 0.04153 0.04406 0.04803 0.05431 0.05926 Alpha virt. eigenvalues -- 0.06214 0.08298 0.08839 0.08936 0.10094 Alpha virt. eigenvalues -- 0.10625 0.10812 0.11461 0.12245 0.12443 Alpha virt. eigenvalues -- 0.13887 0.14136 0.16276 0.16641 0.16925 Alpha virt. eigenvalues -- 0.17488 0.18311 0.19543 0.19615 0.19754 Alpha virt. eigenvalues -- 0.19833 0.20374 0.20985 0.21988 0.22767 Alpha virt. eigenvalues -- 0.23233 0.24282 0.24853 0.25267 0.25598 Alpha virt. eigenvalues -- 0.26210 0.26501 0.26619 0.26620 0.27256 Alpha virt. eigenvalues -- 0.28132 0.28627 0.28714 0.28742 0.29513 Alpha virt. eigenvalues -- 0.29693 0.30078 0.31208 0.32430 0.32918 Alpha virt. eigenvalues -- 0.33404 0.33622 0.34353 0.34390 0.35688 Alpha virt. eigenvalues -- 0.35798 0.36497 0.36873 0.37175 0.37352 Alpha virt. eigenvalues -- 0.38205 0.38879 0.38889 0.40242 0.41343 Alpha virt. eigenvalues -- 0.42183 0.42984 0.43027 0.44187 0.44682 Alpha virt. eigenvalues -- 0.44793 0.46078 0.46106 0.47103 0.47633 Alpha virt. eigenvalues -- 0.48035 0.48700 0.49198 0.49864 0.49897 Alpha virt. eigenvalues -- 0.50959 0.52639 0.53933 0.54634 0.55573 Alpha virt. eigenvalues -- 0.55761 0.56288 0.56893 0.57605 0.58199 Alpha virt. eigenvalues -- 0.59739 0.59874 0.60210 0.61202 0.63817 Alpha virt. eigenvalues -- 0.64406 0.64621 0.65065 0.67466 0.67575 Alpha virt. eigenvalues -- 0.67966 0.73399 0.73657 0.74569 0.75015 Alpha virt. eigenvalues -- 0.76848 0.78270 0.78685 0.79443 0.81211 Alpha virt. eigenvalues -- 0.81897 0.82926 0.83215 0.84251 0.87190 Alpha virt. eigenvalues -- 0.87714 0.88214 0.88356 0.88909 0.91479 Alpha virt. eigenvalues -- 0.92775 0.93329 0.93385 0.96483 0.97383 Alpha virt. eigenvalues -- 0.99230 0.99319 1.00748 1.01079 1.02724 Alpha virt. eigenvalues -- 1.03024 1.03985 1.04659 1.04859 1.05919 Alpha virt. eigenvalues -- 1.06617 1.08890 1.09452 1.09841 1.10507 Alpha virt. eigenvalues -- 1.11186 1.12310 1.12936 1.12987 1.14224 Alpha virt. eigenvalues -- 1.15952 1.16121 1.17703 1.18747 1.19120 Alpha virt. eigenvalues -- 1.21189 1.23610 1.23760 1.24713 1.24811 Alpha virt. eigenvalues -- 1.25462 1.26052 1.26632 1.29974 1.31648 Alpha virt. eigenvalues -- 1.32274 1.32277 1.32900 1.36152 1.37560 Alpha virt. eigenvalues -- 1.37969 1.38247 1.40661 1.42089 1.44190 Alpha virt. eigenvalues -- 1.44251 1.45623 1.45859 1.47236 1.48071 Alpha virt. eigenvalues -- 1.49368 1.49861 1.50238 1.56857 1.57509 Alpha virt. eigenvalues -- 1.58787 1.59969 1.60970 1.61387 1.65525 Alpha virt. eigenvalues -- 1.66235 1.67812 1.73397 1.75786 1.80119 Alpha virt. eigenvalues -- 1.80337 1.83661 1.84174 1.84487 1.88747 Alpha virt. eigenvalues -- 1.89292 1.89900 1.94989 1.98663 1.99054 Alpha virt. eigenvalues -- 2.00152 2.03439 2.04054 2.04277 2.05688 Alpha virt. eigenvalues -- 2.06724 2.07853 2.09493 2.09894 2.13876 Alpha virt. eigenvalues -- 2.14731 2.14965 2.16186 2.16582 2.17066 Alpha virt. eigenvalues -- 2.17871 2.20415 2.20812 2.22406 2.23592 Alpha virt. eigenvalues -- 2.24180 2.26023 2.26137 2.27438 2.29420 Alpha virt. eigenvalues -- 2.29990 2.31748 2.33497 2.34099 2.34433 Alpha virt. eigenvalues -- 2.37179 2.37870 2.38570 2.40540 2.42888 Alpha virt. eigenvalues -- 2.44030 2.47460 2.48454 2.51364 2.52809 Alpha virt. eigenvalues -- 2.52819 2.54394 2.54630 2.55250 2.56103 Alpha virt. eigenvalues -- 2.56755 2.57443 2.58665 2.61000 2.62263 Alpha virt. eigenvalues -- 2.66702 2.68322 2.68347 2.69296 2.70273 Alpha virt. eigenvalues -- 2.70553 2.71142 2.71264 2.73823 2.76965 Alpha virt. eigenvalues -- 2.77676 2.79625 2.81065 2.82283 2.83529 Alpha virt. eigenvalues -- 2.84565 2.87722 2.87784 2.87971 2.90057 Alpha virt. eigenvalues -- 2.90061 2.91984 2.92571 2.93100 2.94371 Alpha virt. eigenvalues -- 2.95619 2.96180 2.96521 2.99039 2.99490 Alpha virt. eigenvalues -- 3.01136 3.01488 3.02032 3.02774 3.04339 Alpha virt. eigenvalues -- 3.05428 3.06674 3.07008 3.07483 3.09834 Alpha virt. eigenvalues -- 3.12718 3.15707 3.16677 3.17838 3.18426 Alpha virt. eigenvalues -- 3.19484 3.20516 3.24717 3.25101 3.26781 Alpha virt. eigenvalues -- 3.27718 3.30975 3.31599 3.32597 3.33113 Alpha virt. eigenvalues -- 3.33134 3.35280 3.36223 3.38697 3.40003 Alpha virt. eigenvalues -- 3.40502 3.41758 3.44807 3.45086 3.46299 Alpha virt. eigenvalues -- 3.47184 3.49814 3.50213 3.54935 3.55048 Alpha virt. eigenvalues -- 3.55618 3.55739 3.58272 3.58997 3.62405 Alpha virt. eigenvalues -- 3.62801 3.66588 3.67242 3.67452 3.69639 Alpha virt. eigenvalues -- 3.75009 3.75122 3.76433 3.76844 3.81293 Alpha virt. eigenvalues -- 3.81671 3.82262 3.90566 3.90901 3.91233 Alpha virt. eigenvalues -- 3.95193 3.95882 3.96606 3.96988 3.97956 Alpha virt. eigenvalues -- 3.99961 4.01720 4.02918 4.03880 4.07536 Alpha virt. eigenvalues -- 4.09035 4.09059 4.14059 4.14128 4.21058 Alpha virt. eigenvalues -- 4.21435 4.24899 4.25827 4.29393 4.37231 Alpha virt. eigenvalues -- 4.42508 4.44094 4.48061 4.48603 4.53591 Alpha virt. eigenvalues -- 4.60469 4.81612 4.83173 4.90580 5.10795 Alpha virt. eigenvalues -- 5.11389 5.15627 5.18476 5.28589 5.28701 Alpha virt. eigenvalues -- 5.46226 5.46550 5.52476 5.52583 5.57480 Alpha virt. eigenvalues -- 5.58737 5.68972 5.69389 5.72522 5.73160 Alpha virt. eigenvalues -- 5.76828 5.77448 5.77853 5.77996 5.79566 Alpha virt. eigenvalues -- 5.81843 5.82343 5.83476 5.83515 5.84074 Alpha virt. eigenvalues -- 5.85780 5.87541 5.90381 5.90775 5.90880 Alpha virt. eigenvalues -- 5.92854 5.93019 5.93335 5.94357 5.95054 Alpha virt. eigenvalues -- 5.99717 5.99866 6.05309 6.05412 6.06276 Alpha virt. eigenvalues -- 6.06364 6.06806 6.13492 6.14410 6.17101 Alpha virt. eigenvalues -- 6.21248 6.23098 6.23768 6.23786 6.26457 Alpha virt. eigenvalues -- 6.26879 6.28016 6.30314 6.30662 6.32279 Alpha virt. eigenvalues -- 6.33597 6.35207 6.35236 6.37238 6.38029 Alpha virt. eigenvalues -- 6.38783 6.39216 6.43312 6.45818 6.46516 Alpha virt. eigenvalues -- 6.47697 6.48349 6.50108 6.51096 6.52324 Alpha virt. eigenvalues -- 6.55399 6.55763 6.59943 6.64552 6.65312 Alpha virt. eigenvalues -- 6.68432 6.68855 6.69678 6.70377 6.75036 Alpha virt. eigenvalues -- 6.75122 6.76891 6.80013 6.80558 6.82797 Alpha virt. eigenvalues -- 6.83022 6.85120 6.87533 6.88068 6.94233 Alpha virt. eigenvalues -- 6.99895 7.01469 7.01514 7.05799 7.06118 Alpha virt. eigenvalues -- 7.08656 7.16519 7.17412 7.22103 7.24523 Alpha virt. eigenvalues -- 7.25722 7.36320 7.37087 7.37392 7.38088 Alpha virt. eigenvalues -- 7.39742 7.40222 7.40310 7.42296 7.43235 Alpha virt. eigenvalues -- 7.44356 7.48213 7.48704 7.48837 7.49704 Alpha virt. eigenvalues -- 7.50123 7.50316 7.50621 7.57159 7.57444 Alpha virt. eigenvalues -- 7.63421 7.66421 7.66605 7.68743 7.72619 Alpha virt. eigenvalues -- 7.73537 7.73781 7.75630 7.78253 7.80157 Alpha virt. eigenvalues -- 7.80199 7.81697 7.82272 7.84945 7.86143 Alpha virt. eigenvalues -- 7.86157 7.95457 7.96234 7.97015 7.98648 Alpha virt. eigenvalues -- 7.98805 7.99496 8.01944 8.03316 8.04223 Alpha virt. eigenvalues -- 8.05492 8.05799 8.07717 8.09454 8.13550 Alpha virt. eigenvalues -- 8.13609 8.14167 8.14648 8.17096 8.18751 Alpha virt. eigenvalues -- 8.18990 8.19472 8.22327 8.22347 8.23713 Alpha virt. eigenvalues -- 8.23745 8.26794 8.33702 8.36107 8.36978 Alpha virt. eigenvalues -- 8.39041 8.39624 8.40203 8.41363 8.41782 Alpha virt. eigenvalues -- 8.44987 8.45728 8.47878 8.48294 8.49512 Alpha virt. eigenvalues -- 8.49711 8.51360 8.52022 8.52190 8.52793 Alpha virt. eigenvalues -- 8.54333 8.57986 8.58849 8.59028 8.60462 Alpha virt. eigenvalues -- 8.60677 8.63722 8.66786 8.67834 8.71048 Alpha virt. eigenvalues -- 8.73631 8.79405 8.85540 8.85835 8.87960 Alpha virt. eigenvalues -- 8.89575 8.89796 8.90596 8.91599 8.91885 Alpha virt. eigenvalues -- 8.93715 8.96610 8.98124 8.98389 9.00718 Alpha virt. eigenvalues -- 9.01794 9.03707 9.05508 9.06097 9.07512 Alpha virt. eigenvalues -- 9.08879 9.13449 9.13550 9.13562 9.16505 Alpha virt. eigenvalues -- 9.17249 9.23303 9.31565 9.42783 9.43585 Alpha virt. eigenvalues -- 9.48931 9.67767 9.72550 9.73555 9.77070 Alpha virt. eigenvalues -- 9.79104 9.79524 9.81215 9.83889 9.84906 Alpha virt. eigenvalues -- 9.85001 9.87247 9.88931 9.89542 9.90719 Alpha virt. eigenvalues -- 9.90906 9.93329 9.94553 9.95341 10.12479 Alpha virt. eigenvalues -- 10.12618 10.12816 10.22315 10.22793 10.25539 Alpha virt. eigenvalues -- 10.27901 10.28130 10.32801 10.40861 10.42828 Alpha virt. eigenvalues -- 10.44702 10.46203 10.58542 10.58645 10.62373 Alpha virt. eigenvalues -- 10.62406 10.68559 10.71196 10.78021 11.01345 Alpha virt. eigenvalues -- 11.35788 11.35875 12.09001 12.29676 12.32543 Alpha virt. eigenvalues -- 12.33925 12.35356 12.35530 12.44245 13.28980 Alpha virt. eigenvalues -- 13.36427 13.36806 24.76583 28.76148 29.05385 Alpha virt. eigenvalues -- 29.09768 29.09952 29.14192 29.18872 38.10147 Alpha virt. eigenvalues -- 84.18533 148.14868 148.15337 148.15581 197.46195 Alpha virt. eigenvalues -- 451.22641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929085 0.221048 -0.054421 -0.052455 -0.054421 0.237665 2 C 0.221048 4.664361 0.427831 0.433866 0.427831 -0.068431 3 H -0.054421 0.427831 0.636143 -0.021989 -0.012673 -0.003569 4 H -0.052455 0.433866 -0.021989 0.633118 -0.021989 0.003160 5 H -0.054421 0.427831 -0.012673 -0.021989 0.636143 -0.008442 6 C 0.237665 -0.068431 -0.003569 0.003160 -0.008442 4.637872 7 H -0.053015 0.003721 0.001055 0.006696 -0.000471 0.437020 8 H -0.051639 -0.004988 0.002925 0.001214 -0.000021 0.422370 9 H -0.055686 -0.009929 -0.000617 -0.000353 -0.000932 0.423073 10 C 0.237665 -0.068431 -0.008442 0.003160 -0.003569 -0.073932 11 H -0.051639 -0.004988 -0.000021 0.001214 0.002925 -0.008384 12 H -0.053015 0.003721 -0.000471 0.006696 0.001055 0.004076 13 H -0.055686 -0.009929 -0.000932 -0.000353 -0.000617 -0.005057 14 H 0.086230 -0.009846 0.003105 -0.002594 0.003105 -0.009113 15 S -0.050869 0.012201 0.001465 -0.000377 0.001465 0.004025 16 H 0.004365 -0.001068 0.000012 -0.000100 0.000012 0.000167 7 8 9 10 11 12 1 N -0.053015 -0.051639 -0.055686 0.237665 -0.051639 -0.053015 2 C 0.003721 -0.004988 -0.009929 -0.068431 -0.004988 0.003721 3 H 0.001055 0.002925 -0.000617 -0.008442 -0.000021 -0.000471 4 H 0.006696 0.001214 -0.000353 0.003160 0.001214 0.006696 5 H -0.000471 -0.000021 -0.000932 -0.003569 0.002925 0.001055 6 C 0.437020 0.422370 0.423073 -0.073932 -0.008384 0.004076 7 H 0.609981 -0.024163 -0.021017 0.004076 -0.000244 0.007947 8 H -0.024163 0.632381 -0.008292 -0.008384 -0.000915 -0.000244 9 H -0.021017 -0.008292 0.648695 -0.005057 -0.000037 0.001806 10 C 0.004076 -0.008384 -0.005057 4.637872 0.422370 0.437020 11 H -0.000244 -0.000915 -0.000037 0.422370 0.632381 -0.024163 12 H 0.007947 -0.000244 0.001806 0.437020 -0.024163 0.609981 13 H 0.001806 -0.000037 0.001185 0.423073 -0.008292 -0.021017 14 H -0.001654 0.002871 0.001237 -0.009113 0.002871 -0.001654 15 S -0.000129 0.001804 -0.000563 0.004025 0.001804 -0.000129 16 H 0.000068 0.000020 -0.000226 0.000167 0.000020 0.000068 13 14 15 16 1 N -0.055686 0.086230 -0.050869 0.004365 2 C -0.009929 -0.009846 0.012201 -0.001068 3 H -0.000932 0.003105 0.001465 0.000012 4 H -0.000353 -0.002594 -0.000377 -0.000100 5 H -0.000617 0.003105 0.001465 0.000012 6 C -0.005057 -0.009113 0.004025 0.000167 7 H 0.001806 -0.001654 -0.000129 0.000068 8 H -0.000037 0.002871 0.001804 0.000020 9 H 0.001185 0.001237 -0.000563 -0.000226 10 C 0.423073 -0.009113 0.004025 0.000167 11 H -0.008292 0.002871 0.001804 0.000020 12 H -0.021017 -0.001654 -0.000129 0.000068 13 H 0.648695 0.001237 -0.000563 -0.000226 14 H 0.001237 0.496240 0.293947 -0.003655 15 S -0.000563 0.293947 15.658478 0.343849 16 H -0.000226 -0.003655 0.343849 0.600267 Mulliken charges: 1 1 N -0.183211 2 C -0.016969 3 H 0.030599 4 H 0.011089 5 H 0.030599 6 C 0.007501 7 H 0.028326 8 H 0.035099 9 H 0.026714 10 C 0.007501 11 H 0.035099 12 H 0.028326 13 H 0.026714 14 H 0.146788 15 S -0.270431 16 H 0.056257 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183211 2 C 0.055317 6 C 0.097640 10 C 0.097640 15 S -0.067386 APT charges: 1 1 N -0.730248 2 C 0.320349 3 H -0.008889 4 H -0.080965 5 H -0.008889 6 C 0.325545 7 H -0.083709 8 H -0.008735 9 H -0.012321 10 C 0.325545 11 H -0.008735 12 H -0.083709 13 H -0.012321 14 H 0.361638 15 S -0.326682 16 H 0.032127 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730248 2 C 0.221605 6 C 0.220780 10 C 0.220780 15 S 0.067083 Electronic spatial extent (au): = 929.4600 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6737 Y= -0.8400 Z= 0.0000 Tot= 2.8026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8850 YY= -39.8626 ZZ= -43.0155 XY= -2.6984 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6306 YY= 3.3918 ZZ= 0.2389 XY= -2.6984 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1605 YYY= -1.8135 ZZZ= 0.0000 XYY= 1.6516 XXY= -8.2958 XXZ= 0.0000 XZZ= -6.1391 YZZ= -0.0172 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8253 YYYY= -220.0862 ZZZZ= -220.2306 XXXY= -48.2127 XXXZ= 0.0000 YYYX= -26.9426 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.3551 XXZZ= -198.2419 YYZZ= -74.1101 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6106 N-N= 2.356398751783D+02 E-N=-1.825767228670D+03 KE= 5.723933611139D+02 Exact polarizability: 90.692 0.840 74.124 0.000 0.000 75.514 Approx polarizability: 117.866 -0.204 106.261 0.000 0.000 103.193 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000856 0.000114825 0.000000000 2 6 0.000023101 0.000018846 0.000000000 3 1 -0.000031300 -0.000052372 -0.000052577 4 1 0.000033315 -0.000003170 0.000000000 5 1 -0.000031300 -0.000052372 0.000052576 6 6 0.000087292 0.004466805 0.002634777 7 1 -0.000041638 0.000091625 0.000058159 8 1 -0.001252925 -0.001556310 -0.002632583 9 1 0.001210260 -0.003016140 -0.000015823 10 6 0.000087292 0.004466805 -0.002634777 11 1 -0.001252925 -0.001556310 0.002632583 12 1 -0.000041638 0.000091625 -0.000058159 13 1 0.001210260 -0.003016140 0.000015823 14 1 0.000002213 0.000003002 0.000000000 15 16 -0.000002720 0.000002205 0.000000000 16 1 0.000001569 -0.000002926 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004466805 RMS 0.001420301 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 42 step-up number 1 Basis read from rwf: (5D, 7F) 694 basis functions, 978 primitive gaussians, 830 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 235.6551421568 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 235.6440538684 Hartrees. One-electron integrals computed using PRISM. NBasis= 694 RedAO= T EigKep= 6.39D-06 NBF= 694 NBsUse= 687 1.00D-06 EigRej= 7.89D-07 NBFU= 687 Initial guess from the checkpoint file: "/scratch/granem94/g16_23837710/Gau-883744.chk" B after Tr= -0.000007 -0.000235 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.016547892 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 687 NBasis= 694 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 687 NOA= 26 NOB= 26 NVA= 661 NVB= 661 **** Warning!!: The largest alpha MO coefficient is 0.68870545D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.37D-14 1.96D-09 XBig12= 6.99D+01 2.63D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.37D-14 1.96D-09 XBig12= 6.01D+00 6.39D-01. 48 vectors produced by pass 2 Test12= 3.37D-14 1.96D-09 XBig12= 1.77D-01 8.62D-02. 48 vectors produced by pass 3 Test12= 3.37D-14 1.96D-09 XBig12= 8.46D-04 4.55D-03. 48 vectors produced by pass 4 Test12= 3.37D-14 1.96D-09 XBig12= 2.49D-06 2.38D-04. 33 vectors produced by pass 5 Test12= 3.37D-14 1.96D-09 XBig12= 4.66D-09 9.84D-06. 6 vectors produced by pass 6 Test12= 3.37D-14 1.96D-09 XBig12= 4.73D-12 3.39D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.96D-09 XBig12= 4.79D-15 9.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 282 with 51 vectors. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.83015 -14.33159 -10.20065 -10.20058 -10.20058 Alpha occ. eigenvalues -- -7.91268 -5.87553 -5.87245 -5.86775 -0.93968 Alpha occ. eigenvalues -- -0.72155 -0.72132 -0.71536 -0.60718 -0.48928 Alpha occ. eigenvalues -- -0.48375 -0.48341 -0.41751 -0.40967 -0.40949 Alpha occ. eigenvalues -- -0.38495 -0.37962 -0.37894 -0.34590 -0.24272 Alpha occ. eigenvalues -- -0.23658 Alpha virt. eigenvalues -- -0.01288 0.01027 0.01503 0.01695 0.03138 Alpha virt. eigenvalues -- 0.04159 0.04407 0.04797 0.05434 0.05907 Alpha virt. eigenvalues -- 0.06219 0.08306 0.08854 0.08924 0.10098 Alpha virt. eigenvalues -- 0.10604 0.10811 0.11462 0.12241 0.12483 Alpha virt. eigenvalues -- 0.13919 0.14082 0.16258 0.16638 0.16943 Alpha virt. eigenvalues -- 0.17504 0.18316 0.19542 0.19616 0.19751 Alpha virt. eigenvalues -- 0.19821 0.20402 0.20958 0.21991 0.22764 Alpha virt. eigenvalues -- 0.23228 0.24263 0.24867 0.25248 0.25622 Alpha virt. eigenvalues -- 0.26178 0.26545 0.26604 0.26644 0.27258 Alpha virt. eigenvalues -- 0.28038 0.28652 0.28749 0.28773 0.29517 Alpha virt. eigenvalues -- 0.29683 0.30080 0.31216 0.32434 0.32919 Alpha virt. eigenvalues -- 0.33398 0.33629 0.34365 0.34404 0.35673 Alpha virt. eigenvalues -- 0.35800 0.36487 0.36861 0.37173 0.37329 Alpha virt. eigenvalues -- 0.38236 0.38898 0.38898 0.40223 0.41345 Alpha virt. eigenvalues -- 0.42185 0.42990 0.43044 0.44219 0.44614 Alpha virt. eigenvalues -- 0.44819 0.46072 0.46098 0.47087 0.47600 Alpha virt. eigenvalues -- 0.48064 0.48685 0.49198 0.49876 0.49911 Alpha virt. eigenvalues -- 0.50967 0.52646 0.53926 0.54641 0.55559 Alpha virt. eigenvalues -- 0.55799 0.56296 0.56847 0.57596 0.58184 Alpha virt. eigenvalues -- 0.59797 0.59847 0.60196 0.61198 0.63712 Alpha virt. eigenvalues -- 0.64430 0.64660 0.65177 0.67431 0.67574 Alpha virt. eigenvalues -- 0.67945 0.73425 0.73671 0.74531 0.75056 Alpha virt. eigenvalues -- 0.76818 0.78266 0.78686 0.79451 0.81255 Alpha virt. eigenvalues -- 0.81902 0.82914 0.83212 0.84283 0.87193 Alpha virt. eigenvalues -- 0.87708 0.88216 0.88327 0.88898 0.91493 Alpha virt. eigenvalues -- 0.92779 0.93341 0.93365 0.96491 0.97385 Alpha virt. eigenvalues -- 0.99227 0.99293 1.00748 1.01102 1.02736 Alpha virt. eigenvalues -- 1.03028 1.03981 1.04656 1.04795 1.05955 Alpha virt. eigenvalues -- 1.06619 1.08889 1.09461 1.09854 1.10497 Alpha virt. eigenvalues -- 1.11238 1.12293 1.12902 1.13001 1.14228 Alpha virt. eigenvalues -- 1.15975 1.16127 1.17710 1.18742 1.19122 Alpha virt. eigenvalues -- 1.21195 1.23624 1.23733 1.24730 1.24796 Alpha virt. eigenvalues -- 1.25452 1.26044 1.26631 1.29908 1.31700 Alpha virt. eigenvalues -- 1.32256 1.32268 1.32929 1.36152 1.37583 Alpha virt. eigenvalues -- 1.37874 1.38425 1.40464 1.42156 1.44165 Alpha virt. eigenvalues -- 1.44338 1.45768 1.45781 1.47279 1.47822 Alpha virt. eigenvalues -- 1.49498 1.49828 1.50253 1.56946 1.57551 Alpha virt. eigenvalues -- 1.58761 1.59965 1.60992 1.61354 1.65529 Alpha virt. eigenvalues -- 1.66232 1.67793 1.73398 1.75778 1.80011 Alpha virt. eigenvalues -- 1.80457 1.83674 1.84185 1.84482 1.88754 Alpha virt. eigenvalues -- 1.89402 1.89755 1.95000 1.98649 1.99044 Alpha virt. eigenvalues -- 2.00206 2.03414 2.04069 2.04276 2.05718 Alpha virt. eigenvalues -- 2.06789 2.07721 2.09459 2.09956 2.13862 Alpha virt. eigenvalues -- 2.14802 2.14967 2.16249 2.16569 2.16971 Alpha virt. eigenvalues -- 2.17829 2.20397 2.20837 2.22301 2.23577 Alpha virt. eigenvalues -- 2.24232 2.26072 2.26095 2.27513 2.29408 Alpha virt. eigenvalues -- 2.30062 2.31705 2.33487 2.34041 2.34462 Alpha virt. eigenvalues -- 2.37143 2.37958 2.38574 2.40585 2.42931 Alpha virt. eigenvalues -- 2.44026 2.47496 2.48409 2.51270 2.52805 Alpha virt. eigenvalues -- 2.52849 2.54445 2.54600 2.55179 2.56162 Alpha virt. eigenvalues -- 2.56745 2.57452 2.58685 2.60964 2.62225 Alpha virt. eigenvalues -- 2.66748 2.68375 2.68450 2.69390 2.70182 Alpha virt. eigenvalues -- 2.70563 2.71195 2.71289 2.73727 2.76866 Alpha virt. eigenvalues -- 2.77786 2.79471 2.81125 2.82291 2.83659 Alpha virt. eigenvalues -- 2.84387 2.87767 2.87789 2.87973 2.90095 Alpha virt. eigenvalues -- 2.90140 2.91890 2.92638 2.93045 2.94241 Alpha virt. eigenvalues -- 2.95834 2.96178 2.96631 2.99058 2.99394 Alpha virt. eigenvalues -- 3.01067 3.01634 3.02038 3.02812 3.04366 Alpha virt. eigenvalues -- 3.05444 3.06712 3.06912 3.07549 3.09827 Alpha virt. eigenvalues -- 3.12680 3.15476 3.16831 3.17829 3.18442 Alpha virt. eigenvalues -- 3.19503 3.20557 3.24681 3.25150 3.26691 Alpha virt. eigenvalues -- 3.27832 3.30954 3.31564 3.32574 3.33086 Alpha virt. eigenvalues -- 3.33166 3.35203 3.36248 3.38713 3.40193 Alpha virt. eigenvalues -- 3.40328 3.41830 3.45025 3.45204 3.46211 Alpha virt. eigenvalues -- 3.47105 3.49642 3.50219 3.54982 3.55328 Alpha virt. eigenvalues -- 3.55582 3.55647 3.58309 3.58980 3.62497 Alpha virt. eigenvalues -- 3.62647 3.66605 3.67398 3.67513 3.69613 Alpha virt. eigenvalues -- 3.74933 3.75214 3.76433 3.76688 3.81335 Alpha virt. eigenvalues -- 3.81862 3.82144 3.90597 3.90976 3.91198 Alpha virt. eigenvalues -- 3.95305 3.95713 3.96649 3.97091 3.98075 Alpha virt. eigenvalues -- 3.99934 4.01486 4.03164 4.03741 4.07677 Alpha virt. eigenvalues -- 4.09037 4.09038 4.14031 4.14216 4.21055 Alpha virt. eigenvalues -- 4.21334 4.24954 4.25748 4.29543 4.37106 Alpha virt. eigenvalues -- 4.42490 4.44157 4.48004 4.48639 4.53628 Alpha virt. eigenvalues -- 4.60465 4.81778 4.83017 4.90564 5.11014 Alpha virt. eigenvalues -- 5.11201 5.15646 5.18496 5.28504 5.28813 Alpha virt. eigenvalues -- 5.46308 5.46524 5.52465 5.52590 5.57478 Alpha virt. eigenvalues -- 5.58822 5.69178 5.69266 5.72530 5.73061 Alpha virt. eigenvalues -- 5.77050 5.77376 5.77740 5.77948 5.79582 Alpha virt. eigenvalues -- 5.81837 5.82341 5.83384 5.83659 5.84066 Alpha virt. eigenvalues -- 5.85809 5.87534 5.90599 5.90728 5.90732 Alpha virt. eigenvalues -- 5.92871 5.92975 5.93312 5.94368 5.95093 Alpha virt. eigenvalues -- 5.99638 6.00035 6.05114 6.05801 6.06205 Alpha virt. eigenvalues -- 6.06507 6.06763 6.13251 6.14323 6.17355 Alpha virt. eigenvalues -- 6.21296 6.23069 6.23771 6.23852 6.26352 Alpha virt. eigenvalues -- 6.27109 6.27963 6.30290 6.30538 6.32267 Alpha virt. eigenvalues -- 6.33603 6.35355 6.35932 6.36442 6.38287 Alpha virt. eigenvalues -- 6.38837 6.39183 6.43298 6.46083 6.46858 Alpha virt. eigenvalues -- 6.47643 6.47699 6.50335 6.51082 6.52337 Alpha virt. eigenvalues -- 6.55422 6.55907 6.59699 6.64674 6.65323 Alpha virt. eigenvalues -- 6.68319 6.69148 6.69592 6.70381 6.75031 Alpha virt. eigenvalues -- 6.75710 6.76441 6.80064 6.80593 6.82679 Alpha virt. eigenvalues -- 6.83168 6.85133 6.87526 6.88094 6.94219 Alpha virt. eigenvalues -- 6.99984 7.00983 7.02090 7.05697 7.06067 Alpha virt. eigenvalues -- 7.08603 7.16537 7.17578 7.22082 7.24444 Alpha virt. eigenvalues -- 7.25727 7.36415 7.37097 7.37495 7.38021 Alpha virt. eigenvalues -- 7.39820 7.40218 7.40301 7.42423 7.43664 Alpha virt. eigenvalues -- 7.44009 7.48094 7.48430 7.48840 7.49867 Alpha virt. eigenvalues -- 7.50298 7.50348 7.50788 7.57079 7.57548 Alpha virt. eigenvalues -- 7.63394 7.66405 7.66682 7.68767 7.72611 Alpha virt. eigenvalues -- 7.73323 7.74147 7.75590 7.78255 7.79969 Alpha virt. eigenvalues -- 7.80456 7.81469 7.82612 7.85069 7.85930 Alpha virt. eigenvalues -- 7.86191 7.95264 7.96464 7.97062 7.98640 Alpha virt. eigenvalues -- 7.98825 7.99342 8.02079 8.03541 8.04156 Alpha virt. eigenvalues -- 8.05427 8.05747 8.07923 8.09292 8.13322 Alpha virt. eigenvalues -- 8.13542 8.14295 8.14691 8.16986 8.18616 Alpha virt. eigenvalues -- 8.19236 8.19633 8.22209 8.22478 8.23595 Alpha virt. eigenvalues -- 8.23863 8.27027 8.33375 8.36212 8.37194 Alpha virt. eigenvalues -- 8.38900 8.39652 8.40460 8.41305 8.41887 Alpha virt. eigenvalues -- 8.44939 8.45777 8.47803 8.48672 8.49362 Alpha virt. eigenvalues -- 8.49731 8.51675 8.51690 8.52160 8.52820 Alpha virt. eigenvalues -- 8.54319 8.57984 8.58919 8.58938 8.60435 Alpha virt. eigenvalues -- 8.60780 8.63881 8.67195 8.67505 8.71052 Alpha virt. eigenvalues -- 8.73308 8.79536 8.85601 8.85847 8.87748 Alpha virt. eigenvalues -- 8.89578 8.89867 8.90692 8.91525 8.91863 Alpha virt. eigenvalues -- 8.93651 8.96944 8.98190 8.98399 9.00594 Alpha virt. eigenvalues -- 9.02092 9.03599 9.05622 9.06106 9.07303 Alpha virt. eigenvalues -- 9.08994 9.13273 9.13569 9.13728 9.16900 Alpha virt. eigenvalues -- 9.16920 9.23308 9.31609 9.43112 9.43458 Alpha virt. eigenvalues -- 9.48811 9.67637 9.73192 9.73270 9.76876 Alpha virt. eigenvalues -- 9.79106 9.79801 9.81284 9.83795 9.84213 Alpha virt. eigenvalues -- 9.85665 9.87818 9.88228 9.89630 9.90452 Alpha virt. eigenvalues -- 9.91384 9.93669 9.95054 9.95221 10.11973 Alpha virt. eigenvalues -- 10.12577 10.13563 10.22311 10.22876 10.26053 Alpha virt. eigenvalues -- 10.27606 10.28262 10.32870 10.40751 10.43054 Alpha virt. eigenvalues -- 10.45043 10.45653 10.58101 10.59301 10.62474 Alpha virt. eigenvalues -- 10.62561 10.68638 10.71205 10.78114 11.01361 Alpha virt. eigenvalues -- 11.35806 11.35840 12.08971 12.29091 12.33487 Alpha virt. eigenvalues -- 12.33802 12.34878 12.35427 12.44281 13.29098 Alpha virt. eigenvalues -- 13.36594 13.36899 24.76583 28.76145 29.05449 Alpha virt. eigenvalues -- 29.09841 29.10021 29.14182 29.18876 38.10147 Alpha virt. eigenvalues -- 84.18534 148.14911 148.15337 148.15766 197.46195 Alpha virt. eigenvalues -- 451.22643 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929377 0.222804 -0.054136 -0.051672 -0.054136 0.236837 2 C 0.222804 4.663574 0.427959 0.434224 0.427959 -0.069699 3 H -0.054136 0.427959 0.636472 -0.022182 -0.012778 -0.003886 4 H -0.051672 0.434224 -0.022182 0.632631 -0.022182 0.002896 5 H -0.054136 0.427959 -0.012778 -0.022182 0.636472 -0.008585 6 C 0.236837 -0.069699 -0.003886 0.002896 -0.008585 4.637658 7 H -0.053394 0.003886 0.001028 0.006749 -0.000474 0.436980 8 H -0.052068 -0.005590 0.002723 0.001100 -0.000055 0.422140 9 H -0.055609 -0.009972 -0.000604 -0.000361 -0.000922 0.423274 10 C 0.236837 -0.069699 -0.008585 0.002896 -0.003886 -0.071366 11 H -0.052068 -0.005590 -0.000055 0.001100 0.002723 -0.008227 12 H -0.053394 0.003886 -0.000474 0.006749 0.001028 0.004251 13 H -0.055609 -0.009972 -0.000922 -0.000361 -0.000604 -0.004194 14 H 0.086193 -0.009767 0.003029 -0.002630 0.003029 -0.009184 15 S -0.050777 0.012125 0.001523 -0.000346 0.001523 0.004051 16 H 0.004399 -0.001071 0.000012 -0.000101 0.000012 0.000192 7 8 9 10 11 12 1 N -0.053394 -0.052068 -0.055609 0.236837 -0.052068 -0.053394 2 C 0.003886 -0.005590 -0.009972 -0.069699 -0.005590 0.003886 3 H 0.001028 0.002723 -0.000604 -0.008585 -0.000055 -0.000474 4 H 0.006749 0.001100 -0.000361 0.002896 0.001100 0.006749 5 H -0.000474 -0.000055 -0.000922 -0.003886 0.002723 0.001028 6 C 0.436980 0.422140 0.423274 -0.071366 -0.008227 0.004251 7 H 0.610033 -0.024052 -0.020993 0.004251 -0.000242 0.007855 8 H -0.024052 0.633688 -0.008189 -0.008227 -0.000939 -0.000242 9 H -0.020993 -0.008189 0.647111 -0.004194 -0.000011 0.001983 10 C 0.004251 -0.008227 -0.004194 4.637658 0.422140 0.436980 11 H -0.000242 -0.000939 -0.000011 0.422140 0.633688 -0.024052 12 H 0.007855 -0.000242 0.001983 0.436980 -0.024052 0.610033 13 H 0.001983 -0.000011 0.001517 0.423274 -0.008189 -0.020993 14 H -0.001628 0.002917 0.001238 -0.009184 0.002917 -0.001628 15 S -0.000139 0.001789 -0.000533 0.004051 0.001789 -0.000139 16 H 0.000069 0.000024 -0.000226 0.000192 0.000024 0.000069 13 14 15 16 1 N -0.055609 0.086193 -0.050777 0.004399 2 C -0.009972 -0.009767 0.012125 -0.001071 3 H -0.000922 0.003029 0.001523 0.000012 4 H -0.000361 -0.002630 -0.000346 -0.000101 5 H -0.000604 0.003029 0.001523 0.000012 6 C -0.004194 -0.009184 0.004051 0.000192 7 H 0.001983 -0.001628 -0.000139 0.000069 8 H -0.000011 0.002917 0.001789 0.000024 9 H 0.001517 0.001238 -0.000533 -0.000226 10 C 0.423274 -0.009184 0.004051 0.000192 11 H -0.008189 0.002917 0.001789 0.000024 12 H -0.020993 -0.001628 -0.000139 0.000069 13 H 0.647111 0.001238 -0.000533 -0.000226 14 H 0.001238 0.496104 0.294153 -0.003663 15 S -0.000533 0.294153 15.658333 0.343826 16 H -0.000226 -0.003663 0.343826 0.600094 Mulliken charges: 1 1 N -0.183585 2 C -0.015060 3 H 0.030875 4 H 0.011490 5 H 0.030875 6 C 0.006862 7 H 0.028087 8 H 0.034991 9 H 0.026493 10 C 0.006862 11 H 0.034991 12 H 0.028087 13 H 0.026493 14 H 0.146865 15 S -0.270697 16 H 0.056372 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.183585 2 C 0.058181 6 C 0.096432 10 C 0.096432 15 S -0.067460 APT charges: 1 1 N -0.730196 2 C 0.320214 3 H -0.008966 4 H -0.080904 5 H -0.008966 6 C 0.325592 7 H -0.083757 8 H -0.007086 9 H -0.013885 10 C 0.325592 11 H -0.007086 12 H -0.083757 13 H -0.013885 14 H 0.361749 15 S -0.326842 16 H 0.032182 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.730196 2 C 0.221378 6 C 0.220864 10 C 0.220864 15 S 0.067090 Electronic spatial extent (au): = 929.4594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6735 Y= -0.8229 Z= 0.0000 Tot= 2.7973 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8843 YY= -39.8929 ZZ= -42.9867 XY= -2.7255 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6297 YY= 3.3617 ZZ= 0.2679 XY= -2.7255 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1543 YYY= -1.6629 ZZZ= 0.0000 XYY= 1.7015 XXY= -8.2299 XXZ= 0.0000 XZZ= -6.1871 YZZ= 0.0256 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8325 YYYY= -220.6428 ZZZZ= -219.5888 XXXY= -48.3199 XXXZ= 0.0000 YYYX= -27.0961 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.5194 XXZZ= -198.0823 YYZZ= -74.1620 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.6540 N-N= 2.356440538684D+02 E-N=-1.825776484692D+03 KE= 5.723950186516D+02 Exact polarizability: 90.690 0.734 74.344 0.000 0.000 75.282 Approx polarizability: 117.864 -0.422 106.551 0.000 0.000 102.875 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000287 -0.000117674 0.000000000 2 6 -0.000023378 -0.000018596 0.000000000 3 1 0.000031320 0.000052233 0.000052582 4 1 -0.000033373 0.000003263 0.000000000 5 1 0.000031320 0.000052233 -0.000052582 6 6 -0.000165462 -0.004423003 -0.002726286 7 1 0.000042579 -0.000091763 -0.000057739 8 1 0.001293867 0.001603281 0.002718711 9 1 -0.001173653 0.002926819 0.000018121 10 6 -0.000165462 -0.004423002 0.002726286 11 1 0.001293867 0.001603281 -0.002718711 12 1 0.000042579 -0.000091763 0.000057739 13 1 -0.001173653 0.002926819 -0.000018121 14 1 -0.000001674 -0.000002866 0.000000000 15 16 0.000002165 -0.000001998 0.000000000 16 1 -0.000001329 0.000002737 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004423003 RMS 0.001423479 NDeriv= 42 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 42 step-down number 1 Max difference between Dipole analytic and numerical normal mode 1st derivatives: I= 1 ID= 9 Difference= 4.8901722395D-04 Max difference between Dipole analytic and numerical normal mode 2nd derivatives: I= 1 ID= 5 Difference= 2.9155018015D-02 Recovering previously computed normal modes. Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- 20.2141 35.9413 38.5257 Red. masses -- 1.2895 2.6298 1.8497 Frc consts -- 0.0003 0.0020 0.0016 IR Inten -- 5.0356 0.6982 5.3984 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.05 0.01 -0.11 0.00 0.00 0.00 0.08 2 6 0.00 0.00 0.00 0.27 -0.03 0.00 0.00 0.00 0.05 3 1 0.09 -0.01 -0.04 0.37 -0.11 0.00 -0.11 -0.01 0.10 4 1 0.00 0.00 0.10 0.29 0.18 0.00 0.00 0.00 -0.10 5 1 -0.09 0.01 -0.04 0.37 -0.11 0.00 0.11 0.01 0.10 6 6 0.10 -0.01 -0.02 -0.13 -0.03 0.00 -0.15 -0.02 0.01 7 1 0.11 0.00 0.08 -0.14 0.19 0.01 -0.16 -0.03 -0.13 8 1 0.18 -0.02 -0.05 -0.02 -0.11 0.00 -0.26 -0.03 0.07 9 1 0.10 -0.01 -0.06 -0.33 -0.11 0.00 -0.15 -0.02 0.05 10 6 -0.10 0.01 -0.02 -0.13 -0.03 0.00 0.15 0.02 0.01 11 1 -0.18 0.02 -0.05 -0.02 -0.11 0.00 0.26 0.03 0.07 12 1 -0.11 0.00 0.08 -0.14 0.19 -0.01 0.16 0.03 -0.13 13 1 -0.10 0.01 -0.06 -0.33 -0.11 0.00 0.15 0.02 0.05 14 1 0.00 0.00 -0.06 0.02 -0.14 0.00 0.00 0.00 0.09 15 16 0.00 0.00 0.01 -0.02 0.09 0.00 0.00 0.00 -0.09 16 1 0.00 0.00 0.90 0.21 0.14 0.00 0.00 0.00 0.77 4 5 6 A' A" A' Frequencies -- 108.5117 240.8351 264.2431 Red. masses -- 6.3728 1.0136 1.0887 Frc consts -- 0.0442 0.0346 0.0448 IR Inten -- 7.7813 0.0017 0.3935 Atom AN X Y Z X Y Z X Y Z 1 7 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 -0.20 -0.03 0.00 0.00 0.00 0.01 -0.06 -0.03 0.00 3 1 -0.22 -0.01 0.00 0.29 0.08 -0.16 -0.09 -0.01 0.00 4 1 -0.20 -0.07 0.00 0.00 0.00 0.36 -0.06 -0.09 0.00 5 1 -0.22 -0.01 0.00 -0.29 -0.08 -0.16 -0.09 -0.01 0.00 6 6 -0.21 -0.01 -0.01 0.00 -0.01 -0.01 0.03 0.02 0.03 7 1 -0.22 0.02 -0.06 0.00 -0.29 -0.17 0.03 0.35 0.26 8 1 -0.24 -0.02 0.01 -0.27 0.17 0.01 0.38 -0.18 -0.02 9 1 -0.24 -0.02 0.00 0.27 0.09 0.14 -0.29 -0.10 -0.14 10 6 -0.21 -0.01 0.01 0.00 0.01 -0.01 0.03 0.02 -0.03 11 1 -0.24 -0.02 -0.01 0.27 -0.17 0.01 0.38 -0.18 0.02 12 1 -0.22 0.02 0.06 0.00 0.29 -0.17 0.03 0.35 -0.26 13 1 -0.24 -0.02 0.00 -0.27 -0.09 0.14 -0.29 -0.10 0.14 14 1 0.37 0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 15 16 0.34 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.34 0.03 0.00 0.00 0.00 0.00 -0.04 -0.01 0.00 7 8 9 A" A' A' Frequencies -- 264.8788 327.4775 388.7845 Red. masses -- 1.0930 1.0552 2.3638 Frc consts -- 0.0452 0.0667 0.2105 IR Inten -- 0.5519 11.7119 37.3966 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 0.00 0.01 0.00 0.28 0.00 0.00 2 6 0.00 0.00 0.03 -0.03 0.00 0.00 -0.05 -0.08 0.00 3 1 0.38 0.08 -0.18 -0.05 0.02 0.00 -0.21 0.03 0.01 4 1 0.00 0.00 0.49 -0.04 -0.04 0.00 -0.08 -0.45 0.00 5 1 -0.38 -0.08 -0.18 -0.05 0.02 0.00 -0.21 0.03 -0.01 6 6 -0.05 0.03 -0.01 0.01 0.02 0.01 -0.05 0.04 -0.07 7 1 -0.06 0.27 0.06 0.01 0.01 0.02 -0.08 0.23 -0.38 8 1 0.12 -0.10 -0.01 0.02 0.04 0.00 -0.21 -0.01 0.03 9 1 -0.28 -0.06 -0.09 0.02 0.02 0.02 -0.21 -0.02 0.02 10 6 0.05 -0.03 -0.01 0.01 0.02 -0.01 -0.05 0.04 0.07 11 1 -0.12 0.10 -0.01 0.02 0.04 0.00 -0.21 -0.01 -0.03 12 1 0.06 -0.27 0.06 0.01 0.01 -0.02 -0.08 0.23 0.38 13 1 0.28 0.06 -0.09 0.02 0.02 -0.02 -0.21 -0.02 -0.02 14 1 0.00 0.00 0.00 0.06 -0.61 0.00 -0.03 0.02 0.00 15 16 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.00 16 1 0.00 0.00 -0.01 0.76 0.14 0.00 -0.04 -0.01 0.00 10 11 12 A" A' A" Frequencies -- 433.6468 436.9242 565.8805 Red. masses -- 2.0369 2.0782 1.0359 Frc consts -- 0.2257 0.2337 0.1954 IR Inten -- 0.0650 0.0168 1.2892 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.11 0.00 -0.12 0.00 0.00 0.00 -0.02 2 6 0.00 0.00 0.18 0.00 -0.14 0.00 0.00 0.00 0.01 3 1 -0.06 -0.30 0.39 -0.02 -0.12 0.00 0.00 -0.03 0.02 4 1 0.00 0.00 0.18 0.00 -0.17 0.00 0.00 0.00 0.03 5 1 0.06 0.30 0.39 -0.02 -0.12 0.00 0.00 0.03 0.02 6 6 -0.01 0.14 -0.06 0.00 0.10 0.14 0.01 0.02 -0.02 7 1 -0.01 0.15 -0.09 0.00 0.09 0.15 0.02 0.01 0.01 8 1 -0.06 0.29 -0.12 -0.04 0.39 -0.01 0.03 0.03 -0.03 9 1 0.00 0.14 0.14 0.06 0.13 0.45 0.02 0.02 -0.01 10 6 0.01 -0.14 -0.06 0.00 0.10 -0.14 -0.01 -0.02 -0.02 11 1 0.06 -0.29 -0.12 -0.04 0.39 0.01 -0.03 -0.03 -0.03 12 1 0.01 -0.15 -0.09 0.00 0.09 -0.15 -0.02 -0.01 0.01 13 1 0.00 -0.14 0.14 0.06 0.13 -0.45 -0.02 -0.02 -0.01 14 1 0.00 0.00 -0.19 0.00 0.06 0.00 0.00 0.00 0.99 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 0.00 0.00 0.00 -0.11 -0.02 0.00 0.00 0.00 -0.01 13 14 15 A' A' A" Frequencies -- 828.2785 1053.9928 1054.5206 Red. masses -- 3.9771 2.1776 2.1564 Frc consts -- 1.6076 1.4253 1.4128 IR Inten -- 52.8218 22.7822 22.0276 Atom AN X Y Z X Y Z X Y Z 1 7 0.18 0.00 0.00 0.00 0.18 0.00 0.00 0.00 0.18 2 6 -0.05 0.27 0.00 0.08 -0.17 0.00 0.00 0.00 0.10 3 1 -0.11 0.32 0.00 -0.03 -0.09 0.00 -0.10 0.46 -0.11 4 1 -0.04 0.12 0.00 0.05 -0.28 0.00 0.00 0.00 -0.19 5 1 -0.11 0.32 0.00 -0.03 -0.09 0.00 0.10 -0.46 -0.11 6 6 -0.05 -0.14 0.24 -0.04 0.04 0.12 0.07 0.12 -0.10 7 1 -0.04 -0.06 0.11 -0.03 -0.21 0.04 0.04 0.04 -0.26 8 1 -0.11 -0.16 0.28 -0.07 -0.30 0.33 -0.08 -0.12 0.11 9 1 -0.11 -0.16 0.28 0.10 0.10 -0.35 0.02 0.10 -0.29 10 6 -0.05 -0.14 -0.24 -0.04 0.04 -0.12 -0.07 -0.12 -0.10 11 1 -0.11 -0.16 -0.28 -0.07 -0.30 -0.33 0.08 0.12 0.11 12 1 -0.04 -0.06 -0.11 -0.03 -0.21 -0.04 -0.04 -0.04 -0.26 13 1 -0.11 -0.16 -0.28 0.10 0.10 0.35 -0.02 -0.10 -0.29 14 1 -0.03 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 17 18 A" A' A" Frequencies -- 1076.5844 1122.3384 1123.7824 Red. masses -- 1.2076 1.2703 1.2764 Frc consts -- 0.8247 0.9428 0.9498 IR Inten -- 0.0007 5.6150 4.9010 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.05 2 6 0.00 0.00 0.08 -0.10 -0.06 0.00 0.00 0.00 0.02 3 1 -0.07 0.37 -0.10 0.29 -0.25 -0.07 0.00 0.04 -0.01 4 1 0.00 0.00 -0.18 -0.04 0.58 0.00 0.00 0.00 0.00 5 1 0.07 -0.37 -0.10 0.29 -0.25 0.07 0.00 -0.04 -0.01 6 6 0.00 -0.07 -0.04 0.05 0.00 0.03 -0.09 0.03 -0.04 7 1 0.00 0.16 0.09 0.02 0.15 -0.25 -0.04 -0.25 0.44 8 1 0.07 0.27 -0.26 -0.14 -0.05 0.15 0.26 0.04 -0.20 9 1 -0.07 -0.10 0.37 -0.15 -0.08 0.06 0.26 0.16 -0.17 10 6 0.00 0.07 -0.04 0.05 0.00 -0.03 0.09 -0.03 -0.04 11 1 -0.07 -0.27 -0.26 -0.14 -0.05 -0.15 -0.26 -0.04 -0.20 12 1 0.00 -0.16 0.09 0.02 0.15 0.25 0.04 0.25 0.44 13 1 0.07 0.10 0.37 -0.15 -0.08 -0.06 -0.26 -0.16 -0.17 14 1 0.00 0.00 0.00 -0.01 0.06 0.00 0.00 0.00 -0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.06 0.01 0.00 0.00 0.00 0.00 19 20 21 A' A' A' Frequencies -- 1220.8028 1248.7505 1306.2080 Red. masses -- 1.6172 1.0402 2.4267 Frc consts -- 1.4201 0.9557 2.4395 IR Inten -- 22.4350 7.7081 8.1900 Atom AN X Y Z X Y Z X Y Z 1 7 0.15 0.00 0.00 0.00 0.01 0.00 0.00 0.26 0.00 2 6 -0.09 -0.02 0.00 0.02 0.00 0.00 0.05 -0.09 0.00 3 1 0.23 -0.16 -0.06 -0.02 0.01 0.01 -0.01 -0.02 -0.01 4 1 -0.03 0.38 0.00 0.01 -0.04 0.00 0.03 -0.09 0.00 5 1 0.23 -0.16 0.06 -0.02 0.01 -0.01 -0.01 -0.02 0.01 6 6 -0.09 0.01 -0.02 -0.01 -0.01 0.00 -0.02 -0.14 -0.02 7 1 -0.03 -0.19 0.33 0.00 0.02 0.02 -0.01 0.27 0.21 8 1 0.23 0.02 -0.17 0.01 0.03 -0.03 0.00 0.28 -0.26 9 1 0.24 0.14 -0.11 0.01 0.00 0.03 0.02 -0.11 0.39 10 6 -0.09 0.01 0.02 -0.01 -0.01 0.00 -0.02 -0.14 0.02 11 1 0.23 0.02 0.17 0.01 0.03 0.03 0.00 0.28 0.26 12 1 -0.03 -0.19 -0.33 0.00 0.02 -0.02 -0.01 0.27 -0.21 13 1 0.24 0.14 0.11 0.01 0.00 -0.03 0.02 -0.11 -0.39 14 1 0.00 0.02 0.00 -0.12 0.78 0.00 0.02 -0.12 0.00 15 16 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.00 0.59 0.11 0.00 -0.08 -0.02 0.00 22 23 24 A" A' A" Frequencies -- 1306.7295 1449.3967 1449.7871 Red. masses -- 2.4624 1.1563 1.1563 Frc consts -- 2.4773 1.4312 1.4319 IR Inten -- 8.9702 0.0433 0.0392 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.26 0.00 -0.02 0.00 0.00 0.00 -0.02 2 6 0.00 0.00 -0.15 0.03 -0.09 0.00 0.00 0.00 0.00 3 1 -0.02 -0.44 0.12 -0.21 0.39 -0.15 0.02 0.00 -0.01 4 1 0.00 0.00 0.40 0.06 0.47 0.00 0.00 0.00 -0.04 5 1 0.02 0.44 0.12 -0.21 0.39 0.15 -0.02 0.00 -0.01 6 6 0.04 -0.02 -0.11 -0.01 -0.02 0.04 0.02 0.04 -0.07 7 1 0.03 0.21 0.03 -0.03 0.09 -0.22 0.05 -0.21 0.34 8 1 -0.02 0.16 -0.18 0.12 0.16 -0.13 -0.17 -0.29 0.23 9 1 -0.01 -0.04 0.21 0.08 0.02 -0.21 -0.18 -0.05 0.35 10 6 -0.04 0.02 -0.11 -0.01 -0.02 -0.04 -0.02 -0.04 -0.07 11 1 0.02 -0.16 -0.18 0.12 0.16 0.13 0.17 0.29 0.23 12 1 -0.03 -0.21 0.03 -0.03 0.09 0.22 -0.05 0.21 0.34 13 1 0.01 0.04 0.21 0.08 0.02 0.21 0.18 0.05 0.35 14 1 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 25 26 27 A" A' A" Frequencies -- 1486.6024 1487.2461 1489.5388 Red. masses -- 1.0402 1.0405 1.0462 Frc consts -- 1.3544 1.3560 1.3677 IR Inten -- 3.1771 3.1246 0.0068 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.03 3 1 -0.03 0.02 0.00 0.34 0.24 -0.30 -0.25 0.11 0.03 4 1 0.00 0.00 0.05 -0.04 -0.32 0.00 0.00 0.00 0.41 5 1 0.03 -0.02 0.00 0.34 0.24 0.30 0.25 -0.11 0.03 6 6 0.04 -0.01 0.01 0.02 0.00 0.01 0.00 0.03 0.02 7 1 0.04 -0.11 0.26 0.02 -0.12 0.11 0.00 -0.37 -0.20 8 1 -0.32 0.34 -0.04 -0.14 0.22 -0.06 0.25 0.03 -0.11 9 1 -0.28 -0.11 -0.33 -0.21 -0.09 -0.18 -0.26 -0.08 0.08 10 6 -0.04 0.01 0.01 0.02 0.00 -0.01 0.00 -0.03 0.02 11 1 0.32 -0.34 -0.04 -0.14 0.22 0.06 -0.25 -0.03 -0.11 12 1 -0.04 0.11 0.26 0.02 -0.12 -0.11 0.00 0.37 -0.20 13 1 0.28 0.11 -0.33 -0.21 -0.09 0.18 0.26 0.08 0.08 14 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 28 29 30 A' A' A' Frequencies -- 1490.4325 1508.6592 1512.8003 Red. masses -- 1.1989 1.0433 1.0527 Frc consts -- 1.5691 1.3991 1.4195 IR Inten -- 1.3788 22.6417 12.5680 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.00 0.03 0.00 0.00 0.00 -0.04 0.00 2 6 0.01 -0.07 0.00 0.03 0.01 0.00 -0.01 0.01 0.00 3 1 -0.12 0.28 -0.13 -0.25 -0.18 0.22 0.04 0.05 -0.04 4 1 0.05 0.32 0.00 0.04 0.26 0.00 -0.01 -0.01 0.00 5 1 -0.12 0.28 0.13 -0.25 -0.18 -0.22 0.04 0.05 0.04 6 6 0.02 0.04 -0.06 0.03 0.00 0.00 0.00 -0.02 -0.02 7 1 0.05 -0.16 0.29 0.04 -0.11 0.22 0.00 0.42 0.22 8 1 -0.15 -0.24 0.18 -0.25 0.27 -0.04 -0.32 -0.04 0.15 9 1 -0.13 -0.03 0.29 -0.22 -0.09 -0.26 0.32 0.11 -0.16 10 6 0.02 0.04 0.06 0.03 0.00 0.00 0.00 -0.02 0.02 11 1 -0.15 -0.24 -0.18 -0.25 0.27 0.04 -0.32 -0.04 -0.15 12 1 0.05 -0.16 -0.29 0.04 -0.11 -0.22 0.00 0.42 -0.22 13 1 -0.13 -0.03 -0.29 -0.22 -0.09 0.26 0.32 0.11 0.16 14 1 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A" A' A' Frequencies -- 1513.2876 2321.7807 2691.4006 Red. masses -- 1.0531 1.0414 1.0380 Frc consts -- 1.4209 3.3076 4.4299 IR Inten -- 13.6623 1103.3588 1.5569 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.37 0.20 0.04 0.01 0.00 0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.55 -0.02 -0.01 0.00 0.00 0.00 0.00 5 1 0.37 -0.20 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.23 0.14 -0.02 0.01 -0.01 0.00 0.00 0.00 8 1 -0.15 -0.08 0.11 0.01 0.01 0.00 0.00 0.00 0.00 9 1 0.21 0.07 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 10 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.15 0.08 0.11 0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.01 -0.23 0.14 -0.02 0.01 0.01 0.00 0.00 0.00 13 1 -0.21 -0.07 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.99 0.13 0.00 -0.01 -0.01 0.00 15 16 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 -0.03 0.00 16 1 0.00 0.00 0.00 -0.01 0.02 0.00 -0.20 0.98 0.00 34 35 36 A" A' A' Frequencies -- 2925.9785 2927.3320 2937.7688 Red. masses -- 1.0594 1.0593 1.0609 Frc consts -- 5.3439 5.3481 5.3948 IR Inten -- 41.1635 42.4392 185.2192 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.05 0.01 0.00 -0.04 0.01 0.00 3 1 0.00 0.00 0.00 -0.06 -0.06 -0.10 -0.05 -0.04 -0.07 4 1 0.00 0.00 0.00 0.74 -0.05 0.00 0.63 -0.06 0.00 5 1 0.00 0.00 0.00 -0.06 -0.06 0.10 -0.05 -0.04 0.07 6 6 -0.05 -0.01 0.01 0.03 0.00 -0.01 -0.04 0.00 0.01 7 1 0.68 0.02 -0.05 -0.44 -0.01 0.03 0.52 0.02 -0.05 8 1 -0.06 -0.05 -0.09 0.04 0.04 0.06 -0.04 -0.03 -0.06 9 1 -0.06 0.11 0.00 0.04 -0.06 0.00 -0.04 0.07 0.00 10 6 0.05 0.01 0.01 0.03 0.00 0.01 -0.04 0.00 -0.01 11 1 0.06 0.05 -0.09 0.04 0.04 -0.06 -0.04 -0.03 0.06 12 1 -0.68 -0.02 -0.05 -0.44 -0.01 -0.03 0.52 0.02 0.05 13 1 0.06 -0.11 0.00 0.04 -0.06 0.00 -0.04 0.07 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A' A" A' Frequencies -- 3055.5953 3056.3264 3059.4317 Red. masses -- 1.0718 1.0717 1.0702 Frc consts -- 5.8959 5.8982 5.9022 IR Inten -- 20.7924 17.1824 29.9663 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 -0.04 0.00 0.00 0.00 0.00 0.02 0.02 0.00 3 1 0.22 0.27 0.51 0.00 0.00 0.01 -0.11 -0.14 -0.25 4 1 0.18 -0.02 0.00 0.00 0.00 0.00 -0.07 0.01 0.00 5 1 0.22 0.27 -0.51 0.00 0.00 0.01 -0.11 -0.14 0.25 6 6 0.02 -0.01 0.01 0.04 -0.02 0.03 0.03 -0.02 0.03 7 1 -0.07 0.00 0.01 -0.14 -0.01 0.01 -0.11 -0.01 0.01 8 1 -0.08 -0.11 -0.17 -0.16 -0.23 -0.37 -0.15 -0.21 -0.34 9 1 -0.07 0.20 0.01 -0.18 0.48 0.02 -0.16 0.43 0.01 10 6 0.02 -0.01 -0.01 -0.04 0.02 0.03 0.03 -0.02 -0.03 11 1 -0.08 -0.11 0.17 0.16 0.23 -0.37 -0.15 -0.21 0.34 12 1 -0.07 0.00 -0.01 0.14 0.01 0.01 -0.11 -0.01 -0.01 13 1 -0.07 0.20 -0.01 0.18 -0.48 0.02 -0.16 0.43 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A" A" A' Frequencies -- 3095.6163 3099.4693 3100.1802 Red. masses -- 1.1046 1.1039 1.1040 Frc consts -- 6.2366 6.2480 6.2516 IR Inten -- 0.4869 29.0483 30.7023 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.06 0.00 0.00 -0.07 0.00 0.00 0.00 3 1 0.18 0.22 0.39 0.19 0.23 0.41 0.00 0.01 0.01 4 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 0.00 0.00 5 1 -0.18 -0.22 0.39 -0.19 -0.23 0.41 0.00 0.01 -0.01 6 6 0.00 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.06 -0.03 7 1 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 8 1 -0.14 -0.18 -0.30 0.14 0.17 0.29 0.19 0.24 0.41 9 1 0.13 -0.32 0.00 -0.12 0.30 0.01 -0.18 0.45 0.00 10 6 0.00 -0.04 0.02 0.00 0.04 -0.02 0.00 -0.06 0.03 11 1 0.14 0.18 -0.30 -0.14 -0.17 0.29 0.19 0.24 -0.41 12 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.01 0.01 13 1 -0.13 0.32 0.00 0.12 -0.30 0.01 -0.18 0.45 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 93.06122 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 373.772241241.573121246.47159 X 0.99648 -0.08383 0.00000 Y 0.08383 0.99648 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23173 0.06976 0.06949 Rotational constants (GHZ): 4.82845 1.45359 1.44788 Zero-point vibrational energy 359636.2 (Joules/Mol) 85.95512 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 29.08 51.71 55.43 156.12 346.51 (Kelvin) 380.19 381.10 471.17 559.37 623.92 628.64 814.18 1191.71 1516.46 1517.22 1548.96 1614.79 1616.87 1756.46 1796.67 1879.34 1880.09 2085.36 2085.92 2138.89 2139.82 2143.11 2144.40 2170.62 2176.58 2177.28 3340.52 3872.33 4209.83 4211.78 4226.79 4396.32 4397.37 4401.84 4453.90 4459.45 4460.47 Zero-point correction= 0.136978 (Hartree/Particle) Thermal correction to Energy= 0.146326 Thermal correction to Enthalpy= 0.147270 Thermal correction to Gibbs Free Energy= 0.100539 Sum of electronic and zero-point Energies= -573.879635 Sum of electronic and thermal Energies= -573.870287 Sum of electronic and thermal Enthalpies= -573.869343 Sum of electronic and thermal Free Energies= -573.916074 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.821 29.553 98.354 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.504 Rotational 0.889 2.981 27.850 Vibrational 90.043 23.591 31.001 Vibration 1 0.593 1.986 6.613 Vibration 2 0.594 1.982 5.471 Vibration 3 0.594 1.981 5.333 Vibration 4 0.606 1.942 3.295 Vibration 5 0.658 1.778 1.797 Vibration 6 0.671 1.738 1.634 Vibration 7 0.671 1.737 1.629 Vibration 8 0.711 1.621 1.272 Vibration 9 0.757 1.494 1.005 Vibration 10 0.794 1.397 0.847 Vibration 11 0.797 1.390 0.836 Vibration 12 0.922 1.105 0.512 Q Log10(Q) Ln(Q) Total Bot 0.569531D-46 -46.244483 -106.481857 Total V=0 0.576848D+17 16.761062 38.593770 Vib (Bot) 0.592835D-59 -59.227066 -136.375360 Vib (Bot) 1 0.102474D+02 1.010615 2.327026 Vib (Bot) 2 0.575841D+01 0.760303 1.750662 Vib (Bot) 3 0.537113D+01 0.730066 1.681039 Vib (Bot) 4 0.188805D+01 0.276014 0.635546 Vib (Bot) 5 0.813859D+00 -0.089451 -0.205968 Vib (Bot) 6 0.733504D+00 -0.134597 -0.309922 Vib (Bot) 7 0.731511D+00 -0.135779 -0.312643 Vib (Bot) 8 0.571444D+00 -0.243026 -0.559589 Vib (Bot) 9 0.462176D+00 -0.335193 -0.771810 Vib (Bot) 10 0.400652D+00 -0.397232 -0.914661 Vib (Bot) 11 0.396621D+00 -0.401624 -0.924774 Vib (Bot) 12 0.273080D+00 -0.563710 -1.297989 Vib (V=0) 0.600452D+04 3.778478 8.700267 Vib (V=0) 1 0.107596D+02 1.031797 2.375800 Vib (V=0) 2 0.628008D+01 0.797965 1.837383 Vib (V=0) 3 0.589435D+01 0.770436 1.773995 Vib (V=0) 4 0.245314D+01 0.389722 0.897368 Vib (V=0) 5 0.145518D+01 0.162916 0.375129 Vib (V=0) 6 0.138771D+01 0.142299 0.327655 Vib (V=0) 7 0.138606D+01 0.141783 0.326468 Vib (V=0) 8 0.125931D+01 0.100132 0.230562 Vib (V=0) 9 0.118089D+01 0.072208 0.166266 Vib (V=0) 10 0.114072D+01 0.057179 0.131660 Vib (V=0) 11 0.113821D+01 0.056221 0.129454 Vib (V=0) 12 0.106971D+01 0.029267 0.067390 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.352864D+08 7.547607 17.379007 Rotational 0.272255D+06 5.434976 12.514496 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000098 -0.000000165 -0.000000068 2 6 -0.000000050 -0.000000084 -0.000000152 3 1 -0.000000027 0.000000001 0.000000006 4 1 0.000000005 0.000000008 0.000000053 5 1 0.000000014 -0.000000023 0.000000006 6 6 -0.000000070 0.000000186 0.000000049 7 1 0.000000058 0.000000026 -0.000000057 8 1 -0.000000028 -0.000000023 -0.000000038 9 1 0.000000022 -0.000000008 0.000000089 10 6 0.000000196 0.000000028 0.000000049 11 1 -0.000000006 -0.000000035 -0.000000038 12 1 -0.000000005 0.000000063 -0.000000057 13 1 -0.000000017 0.000000015 0.000000089 14 1 0.000000017 0.000000028 0.000000083 15 16 -0.000000067 -0.000000113 0.000000076 16 1 0.000000056 0.000000095 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000196 RMS 0.000000072 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 N 2 C 1 0.000000( 1) 3 H 2 0.000000( 2) 1 0.000000( 16) 4 H 2 0.000000( 3) 1 0.000000( 17) 3 0.000000( 30) 0 5 H 2 0.000000( 4) 1 0.000000( 18) 3 0.000000( 31) 0 6 C 1 0.000000( 5) 2 0.000000( 19) 3 0.000000( 32) 0 7 H 6 0.000000( 6) 1 0.000000( 20) 2 0.000000( 33) 0 8 H 6 0.000000( 7) 1 0.000000( 21) 2 0.000000( 34) 0 9 H 6 0.000000( 8) 1 0.000000( 22) 2 0.000000( 35) 0 10 C 1 0.000000( 9) 2 0.000000( 23) 3 0.000000( 36) 0 11 H 10 0.000000( 10) 1 0.000000( 24) 2 0.000000( 37) 0 12 H 10 0.000000( 11) 1 0.000000( 25) 2 0.000000( 38) 0 13 H 10 0.000000( 12) 1 0.000000( 26) 2 0.000000( 39) 0 14 H 1 0.000000( 13) 2 -0.000001( 27) 4 0.000000( 40) 0 15 S 14 0.000000( 14) 1 0.000000( 28) 2 0.000000( 41) 0 16 H 15 0.000000( 15) 14 0.000000( 29) 2 0.000000( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000000532 RMS 0.000000134 ********************************************************************** Second-order Perturbative Anharmonic Analysis ********************************************************************** ================================================== Reference System ================================================== NOTE: The system is set in Eckart orientation for the anharmonic treatment. Atom X Y Z ---------------------------------------------------------------- N -0.9985057038717 -0.0120340074838 0.0000000000000 C -1.2991334893128 1.4118265757957 0.0000000000000 H -0.8641350216317 1.8797572342187 0.8824621038061 H -2.3813947886826 1.6138696349193 0.0000000000000 H -0.8641350216317 1.8797572342187 -0.8824621038061 C -1.4742646402875 -0.6699816591271 1.2074478010911 H -2.5702495513682 -0.6286596489434 1.3055112665164 H -1.0333673609198 -0.1953714122552 2.0830900918400 H -1.1717018771781 -1.7165017715645 1.2006678715524 C -1.4742646402875 -0.6699816591271 -1.2074478010911 H -1.0333673609198 -0.1953714122552 -2.0830900918400 H -2.5702495513682 -0.6286596489434 -1.3055112665164 H -1.1717018771781 -1.7165017715645 -1.2006678715524 H 0.9842699244062 -0.0619312622670 0.0000000000000 S 2.3524043636532 0.0126516624033 0.0000000000000 H 2.4985330858753 -1.3202051613395 0.0000000000000 ---------------------------------------------------------------- ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : CS Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.996620 Inertia moments : X= 373.77224 , Y= 1241.57312 , Z= 1246.47159 Representation : IIIr Representation, Ix < Iy < Iz Axes Definition for the Symmetric-Top Representation ---------------------------------------------------- Axis Z automatically chosen to be collinear with X from Eckart orient. NOTE: In Vibro-rotational analysis, this will be referred to as the spectroscopic orientation. ================================================== Data Source Definition ================================================== Main data sources ----------------- Harmonic data taken from: current calculation Anharmonic data taken from: current calculation ================================================== Input Data Extraction and Preparation ================================================== Data for Harmonic Potential Energy Surface ------------------------------------------ Definition of the model system: Active modes -------------------------------------------- The 42 Active Modes are: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Data for Anharmonic Potential Energy Surface -------------------------------------------- WARNING: Unreliable QUARTIC force constant i= 23,j= 23,k= 41,l= 41 - Fjjii = -33.34540661 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 40,j= 40,k= 23,l= 23 - Fjjii is NULL while Fiijj = -5.45598274 cm^-1 WARNING: Unreliable QUARTIC force constant i= 22,j= 22,k= 23,l= 23 - Fjjii is NULL while Fiijj = -10.42837559 cm^-1 WARNING: Unreliable QUARTIC force constant i= 21,j= 21,k= 40,l= 40 - Fjjii = 2.00083867 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 37,j= 37,k= 39,l= 39 - Fjjii is NULL while Fiijj = -0.86556818 cm^-1 WARNING: Unreliable QUARTIC force constant i= 18,j= 18,k= 22,l= 22 - Fjjii = -1.71464207 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 18,j= 18,k= 39,l= 39 - Fjjii is NULL while Fiijj = -0.96047303 cm^-1 WARNING: Unreliable QUARTIC force constant i= 17,j= 17,k= 23,l= 23 - Fjjii is NULL while Fiijj = -1.29625131 cm^-1 WARNING: Unreliable QUARTIC force constant i= 36,j= 36,k= 21,l= 21 - Fjjii is NULL while Fiijj = 0.76052092 cm^-1 WARNING: Unreliable QUARTIC force constant i= 36,j= 36,k= 37,l= 37 - Fjjii = -0.46270762 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 35,j= 35,k= 21,l= 21 - Fjjii is NULL while Fiijj = 0.47868802 cm^-1 WARNING: Unreliable QUARTIC force constant i= 16,j= 16,k= 23,l= 23 - Fjjii is NULL while Fiijj = 1.86814895 cm^-1 WARNING: Unreliable QUARTIC force constant i= 16,j= 16,k= 37,l= 37 - Fjjii = -0.24838926 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 34,j= 34,k= 21,l= 21 - Fjjii = -0.66925698 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 34,j= 34,k= 37,l= 37 - Fjjii = -0.35869643 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 14,j= 14,k= 18,l= 18 - Fjjii = -0.36398818 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 14,j= 14,k= 17,l= 17 - Fjjii is NULL while Fiijj = 0.40232589 cm^-1 WARNING: Unreliable QUARTIC force constant i= 14,j= 14,k= 34,l= 34 - Fjjii is NULL while Fiijj = 0.16091146 cm^-1 WARNING: Unreliable CUBIC force constant i= 14,j= 12,k= 24 - Fjik is NULL while Fijk = 1.34005859 cm^-1 WARNING: Unreliable QUARTIC force constant i= 13,j= 13,k= 42,l= 42 - Fjjii is NULL while Fiijj = 15.91403602 cm^-1 WARNING: Unreliable QUARTIC force constant i= 13,j= 13,k= 41,l= 41 - Fjjii = 2.83978668 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 13,j= 13,k= 24 - Fjik is NULL while Fijk = 1.43965561 cm^-1 WARNING: Unreliable CUBIC force constant i= 13,j= 10,k= 22 - Fjik is NULL while Fijk = -0.48539358 cm^-1 WARNING: Unreliable QUARTIC force constant i= 33,j= 33,k= 21,l= 21 - Fjjii is NULL while Fiijj = 0.34785998 cm^-1 WARNING: Unreliable QUARTIC force constant i= 33,j= 33,k= 14,l= 14 - Fjjii = 0.47151021 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 32,j= 32,k= 23,l= 23 - Fjjii = 1.18262093 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 32,j= 32,k= 21,l= 21 - Fjjii = -0.57881124 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 31,j= 31,k= 23,l= 23 - Fjjii is NULL while Fiijj = 2.38727149 cm^-1 WARNING: Unreliable QUARTIC force constant i= 31,j= 31,k= 37,l= 37 - Fjjii = -0.65853992 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 11,j= 11,k= 23,l= 23 - Fjjii is NULL while Fiijj = 1.96442927 cm^-1 WARNING: Unreliable QUARTIC force constant i= 11,j= 11,k= 21,l= 21 - Fjjii is NULL while Fiijj = 0.93718481 cm^-1 WARNING: Unreliable QUARTIC force constant i= 30,j= 30,k= 23,l= 23 - Fjjii is NULL while Fiijj = -0.96230588 cm^-1 WARNING: Unreliable QUARTIC force constant i= 30,j= 30,k= 21,l= 21 - Fjjii = 0.46609189 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 30,j= 30,k= 38,l= 38 - Fjjii = 0.61793345 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 30,j= 30,k= 19,l= 19 - Fjjii = 0.52244736 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 30,j= 30,k= 37,l= 37 - Fjjii = 0.54932657 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 30,j= 7,k= 37 - Fjik = 0.24377867 cm^-1 while Fijk is NULL WARNING: Unreliable QUARTIC force constant i= 10,j= 10,k= 21,l= 21 - Fjjii = -0.49481025 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 10,j= 10,k= 14,l= 14 - Fjjii is NULL while Fiijj = -0.12086795 cm^-1 WARNING: Unreliable CUBIC force constant i= 10,j= 8,k= 24 - Fjik is NULL while Fijk = -1.20107741 cm^-1 WARNING: Unreliable QUARTIC force constant i= 9,j= 9,k= 23,l= 23 - Fjjii is NULL while Fiijj = 3.23784409 cm^-1 WARNING: Unreliable QUARTIC force constant i= 8,j= 8,k= 23,l= 23 - Fjjii is NULL while Fiijj = 0.78863118 cm^-1 WARNING: Unreliable QUARTIC force constant i= 8,j= 8,k= 21,l= 21 - Fjjii = -0.44456691 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 8,j= 10,k= 24 - Fjik = -1.21392925 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable QUARTIC force constant i= 29,j= 29,k= 37,l= 37 - Fjjii = -0.19289562 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 29,j= 29,k= 13,l= 13 - Fjjii is NULL while Fiijj = -0.11610084 cm^-1 WARNING: Unreliable QUARTIC force constant i= 7,j= 7,k= 13,l= 13 - Fjjii = -0.20720983 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 7,j= 7,k= 15 - Fjik and Fijk differ by 12.0% WARNING: Unreliable QUARTIC force constant i= 6,j= 6,k= 23,l= 23 - Fjjii is NULL while Fiijj = 1.32073416 cm^-1 WARNING: Unreliable QUARTIC force constant i= 6,j= 6,k= 39,l= 39 - Fjjii is NULL while Fiijj = 0.77474713 cm^-1 WARNING: Unreliable QUARTIC force constant i= 6,j= 6,k= 38,l= 38 - Fjjii is NULL while Fiijj = 0.26974786 cm^-1 WARNING: Unreliable QUARTIC force constant i= 6,j= 6,k= 37,l= 37 - Fjjii = -0.41566774 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 6,j= 6,k= 18,l= 18 - Fjjii is NULL while Fiijj = 0.21568748 cm^-1 WARNING: Unreliable QUARTIC force constant i= 6,j= 6,k= 35,l= 35 - Fjjii is NULL while Fiijj = 0.19707385 cm^-1 WARNING: Unreliable QUARTIC force constant i= 6,j= 6,k= 15,l= 15 - Fjjii is NULL while Fiijj = 0.14718476 cm^-1 WARNING: Unreliable QUARTIC force constant i= 6,j= 6,k= 33,l= 33 - Fjjii = 0.06721563 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 6,j= 6,k= 12,l= 12 - Fjjii is NULL while Fiijj = 0.12814188 cm^-1 WARNING: Unreliable QUARTIC force constant i= 6,j= 6,k= 32,l= 32 - Fjjii is NULL while Fiijj = 0.21120297 cm^-1 WARNING: Unreliable CUBIC force constant i= 6,j= 29,k= 33 - Fjik is NULL while MEAN(Fijk,Fjik) = 0.14741564 cm^-1 WARNING: Unreliable QUARTIC force constant i= 6,j= 6,k= 29,l= 29 - Fjjii is NULL while Fiijj = 0.14665425 cm^-1 WARNING: Unreliable QUARTIC force constant i= 28,j= 28,k= 21,l= 21 - Fjjii = -1.45420573 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 5,j= 5,k= 23,l= 23 - Fjjii = -1.21241045 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 4,j= 4,k= 23,l= 23 - Fjjii = -1.44020569 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 3,j= 27,k= 40 - Fjik is NULL while Fijk = -0.24885712 cm^-1 WARNING: Unreliable QUARTIC force constant i= 27,j= 27,k= 23,l= 23 - Fjjii = -1.06778009 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 27,j= 27,k= 24 - Fjik is NULL while Fijk = 0.64289205 cm^-1 WARNING: Unreliable CUBIC force constant i= 27,j= 2,k= 40 - Fjik and Fijk differ by 18.6% WARNING: Unreliable CUBIC force constant i= 2,j= 2,k= 19 - Fjik is NULL while Fijk = 0.17630697 cm^-1 WARNING: Unreliable CUBIC force constant i= 26,j= 5,k= 40 - Fjik = 0.23121262 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 26,j= 26,k= 24 - Fjik is NULL while Fijk = 0.59916226 cm^-1 WARNING: Unreliable QUARTIC force constant i= 1,j= 1,k= 23,l= 23 - Fjjii = -1.01552515 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 1,j= 7,k= 7 - Fjik and Fijk differ by 10.5% Data for Electric Dipole ------------------------ Property available. WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 15,j= 39 - Pji(X) = 0.00370950 while Pij(X) is NULL WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 4,j= 16 - Pji(X) = 0.00371460 while Pij(X) is NULL ================================================== Vibro-Rotational Analysis Based on Symmetry ================================================== Representation A' ----------------- X Translation Y Translation Z Rotation 24 Vibrations with frequencies: 3100.18 3059.43 3055.60 2937.77 2927.33 2691.40 2321.78 1512.80 1508.66 1490.43 1487.25 1449.40 1306.21 1248.75 1220.80 1122.34 1053.99 828.28 436.92 388.78 327.48 264.24 108.51 35.94 Representation A" ----------------- Z Translation X Rotation Y Rotation 18 Vibrations with frequencies: 3099.47 3095.62 3056.33 2925.98 1513.29 1489.54 1486.60 1449.79 1306.73 1123.78 1076.58 1054.52 565.88 433.65 264.88 240.84 38.53 20.21 Input/Output information ------------------------ Normal modes will be PRINTED in DESCENDING order (imag. freq. first) and sorted by irreducible representation The connection between this new numbering (A) and the one used before (H) is reported in the present equivalency table: ----+------+------+------+------+------+------+------+------+------+ (H) | 1| 2| 3| 4| 5| 6| 7| 8| 9| (A) | 42| 24| 41| 23| 40| 22| 39| 21| 20| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 10| 11| 12| 13| 14| 15| 16| 17| 18| (A) | 38| 19| 37| 18| 17| 36| 35| 16| 34| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 19| 20| 21| 22| 23| 24| 25| 26| 27| (A) | 15| 14| 13| 33| 12| 32| 31| 11| 30| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 28| 29| 30| 31| 32| 33| 34| 35| 36| (A) | 10| 9| 8| 29| 7| 6| 28| 5| 4| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+ (H) | 37| 38| 39| 40| 41| 42| (A) | 3| 27| 2| 26| 25| 1| ----+------+------+------+------+------+------+ Normal modes will be READ in ASCENDING order (imag. freq. first) TIP: To use the same numbering as in the whole output, use the option "Print=NMOrder=AscNoIrrep" in the "ReadAnharm section" TIP: To use the same numbering for reading and printing, use the option "DataSrc=NMOrder=Print" in the "ReadAnharm section" Analysis of symmetry-allowed terms ---------------------------------- Possible Symmetry allowed Coriolis couplings: 2709 1335 Third derivatives : 13244 6704 Fourth derivatives: total 148995 74835 (ii|jj) 903 903 (ii|jk) 36162 18018 ================================================== Coriolis Couplings ================================================== Coriolis Couplings along the X axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 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0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 36 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 40 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 41 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 12 13 14 15 11 0.000000D+00 12 0.282646D+00 0.000000D+00 13 0.184862D-01 -0.511609D-01 0.000000D+00 14 0.137969D-01 0.202518D-01 -0.497242D-02 0.000000D+00 15 -0.305894D+00 -0.172393D+00 0.508651D+00 -0.401805D-01 0.000000D+00 16 -0.206172D+00 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0.000000D+00 0.000000D+00 31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 36 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 40 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 41 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 17 18 19 20 16 0.000000D+00 17 0.175537D+00 0.000000D+00 18 -0.190496D+00 -0.797182D-01 0.000000D+00 19 0.555492D-01 -0.137946D+00 -0.141301D+00 0.000000D+00 20 0.495380D-01 0.483025D+00 0.000000D+00 -0.305837D+00 0.000000D+00 21 -0.515972D-02 -0.699589D-01 0.952869D-01 -0.808925D-01 0.338841D-01 22 -0.793903D-01 -0.501163D-01 -0.180240D+00 0.283503D+00 -0.630724D-01 23 -0.271779D-02 -0.417167D-01 -0.139438D-01 0.276469D-01 -0.129955D-02 24 -0.928782D-01 -0.328767D+00 0.585367D+00 -0.448602D+00 0.853582D-01 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 36 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 40 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 41 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 22 23 24 25 21 0.000000D+00 22 0.758563D-02 0.000000D+00 23 0.183285D+00 -0.458829D-02 0.000000D+00 24 -0.447322D-01 0.115902D+00 -0.386912D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.218628D-02 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.176478D-01 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.151328D-01 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.121283D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.241301D+00 31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.427021D+00 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.989573D-01 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.327600D-01 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.285785D+00 35 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.252582D+00 36 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.153524D+00 37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.154507D-01 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.227830D-01 39 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.763473D-01 40 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.140576D+00 41 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.552258D-01 42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.555065D-01 26 27 28 29 30 26 0.000000D+00 27 -0.193621D-01 0.000000D+00 28 0.187071D-01 -0.163766D-01 0.000000D+00 29 0.341506D+00 -0.336193D+00 0.265930D+00 0.000000D+00 30 0.419032D-01 0.503201D+00 -0.422673D+00 0.573973D-01 0.000000D+00 31 0.402608D+00 -0.893622D-01 0.129969D+00 0.160342D+00 -0.191535D+00 32 -0.122412D+00 0.291673D+00 -0.249378D+00 0.337984D-01 -0.111710D+00 33 0.163104D+00 0.676366D-01 -0.188689D+00 -0.168316D+00 -0.203331D+00 34 0.332034D+00 -0.121736D+00 -0.382545D+00 0.415366D-02 -0.130684D-01 35 0.342185D-01 -0.540389D-01 0.263346D+00 -0.297309D+00 -0.152352D-02 36 0.127665D+00 0.586142D-01 -0.507919D-01 -0.168483D+00 -0.224102D+00 37 -0.747777D-02 -0.493981D-02 -0.905185D-02 0.119914D-01 0.232803D-01 38 -0.934271D-01 -0.612914D-01 -0.344371D-02 0.125432D+00 0.168000D+00 39 -0.195949D+00 0.279890D+00 0.397749D+00 -0.135558D+00 -0.187131D+00 40 -0.392279D-01 -0.391592D+00 -0.486685D+00 -0.263683D+00 -0.523643D-02 41 0.718458D-02 -0.357369D-01 -0.100974D-01 0.398992D-01 0.213617D-02 42 -0.117395D-01 0.378373D-01 0.100192D-01 -0.185097D-01 -0.266182D-02 31 32 33 34 35 31 0.000000D+00 32 -0.295925D+00 0.000000D+00 33 -0.175590D-01 0.542701D-01 0.000000D+00 34 0.220590D+00 0.137804D+00 0.494040D-01 0.000000D+00 35 0.223192D+00 -0.238888D-01 0.100079D+00 0.199898D+00 0.000000D+00 36 -0.122583D+00 0.000000D+00 -0.301961D-01 -0.178170D+00 0.738635D-01 37 0.192927D-01 0.129025D-02 -0.867447D-02 -0.187182D-01 0.908653D-02 38 0.506675D-01 -0.723367D-01 -0.478083D-01 -0.520511D-01 0.868260D-01 39 0.466672D-01 0.148064D+00 -0.186935D+00 -0.835719D-01 -0.415168D+00 40 -0.346641D-01 -0.236076D+00 -0.211883D+00 0.806361D-01 -0.147492D-01 41 -0.730809D-01 -0.604702D-01 0.303354D-01 0.853135D-01 0.570104D-02 42 0.465492D-01 0.563642D-01 -0.168892D-01 -0.564995D-01 -0.958561D-02 36 37 38 39 40 36 0.000000D+00 37 -0.115834D-01 0.000000D+00 38 0.149483D+00 0.501908D-01 0.000000D+00 39 -0.316401D-01 0.504918D-01 0.279548D+00 0.000000D+00 40 -0.316768D+00 0.238812D-01 0.170699D+00 0.294827D-01 0.000000D+00 41 0.240220D+00 0.454110D-01 0.349573D+00 0.999105D-01 0.366507D-02 42 -0.218613D+00 -0.468398D-01 -0.280176D+00 -0.668087D-01 -0.428628D-02 41 42 41 0.000000D+00 42 0.743327D-01 0.000000D+00 400 Coriolis couplings larger than .100D-02 along the X axis 412 Coriolis couplings larger than .100D-02 along the Y axis 412 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Printing Energy derivatives and Coriolis Couplings ================================================== ........................................................ : Reference Energy (a.u.): -0.574017D+03 : : (cm-1): -0.261541D-02 : :......................................................: ........................................................ : CORIOLIS COUPLINGS : :......................................................: Ax I J Zeta(I,J) x 25 1 0.00891 x 25 2 -0.01321 x 25 3 -0.03028 x 25 5 0.01623 x 25 7 -0.00101 x 25 8 -0.08703 x 25 9 0.11218 x 25 10 -0.07701 x 25 11 -0.55241 x 25 12 -0.68223 x 25 13 0.07371 x 25 14 -0.02287 x 25 15 0.00890 x 25 16 0.20937 x 25 17 -0.06888 x 25 18 0.00283 x 25 19 -0.03395 x 25 20 -0.00751 x 25 21 -0.01736 x 25 22 0.00428 x 25 23 0.00240 x 25 24 -0.07250 x 26 1 0.00121 x 26 2 0.04219 x 26 3 -0.00954 x 26 4 0.01917 x 26 5 0.00273 x 26 7 0.01266 x 26 8 0.00186 x 26 9 -0.55168 x 26 10 0.69871 x 26 11 -0.00868 x 26 12 -0.11717 x 26 13 0.01126 x 26 14 -0.00449 x 26 15 0.16256 x 26 16 0.06106 x 26 17 -0.01649 x 26 18 -0.04481 x 26 20 0.14130 x 26 21 -0.00616 x 26 22 0.02600 x 26 23 -0.01452 x 26 24 -0.00905 x 27 1 -0.03410 x 27 3 -0.00121 x 27 4 -0.00276 x 27 5 0.00165 x 27 7 -0.00107 x 27 8 -0.20346 x 27 9 0.01307 x 27 10 -0.05083 x 27 11 0.01099 x 27 12 -0.05691 x 27 13 -0.49870 x 27 14 0.06093 x 27 15 -0.01905 x 27 16 -0.03650 x 27 17 -0.53041 x 27 18 0.00346 x 27 19 0.39828 x 27 20 -0.00965 x 27 21 0.02901 x 27 22 0.28833 x 27 23 0.00100 x 27 24 0.04156 x 28 1 -0.01431 x 28 2 -0.00208 x 28 3 -0.00166 x 28 4 -0.00162 x 28 7 0.00160 x 28 8 -0.02106 x 28 9 0.02420 x 28 10 0.03164 x 28 11 -0.01581 x 28 12 0.00969 x 28 13 -0.12027 x 28 14 0.01488 x 28 15 -0.03809 x 28 16 0.01946 x 28 17 -0.13893 x 28 18 0.00917 x 28 19 0.10398 x 28 20 -0.02858 x 28 21 0.00589 x 28 22 0.05316 x 28 23 0.00251 x 28 24 -0.00463 x 29 1 0.06393 x 29 3 -0.25991 x 29 4 -0.03427 x 29 5 -0.01866 x 29 6 0.00267 x 29 8 -0.07649 x 29 9 -0.01236 x 29 10 0.01736 x 29 11 0.03123 x 29 12 -0.53261 x 29 13 -0.12729 x 29 14 0.03759 x 29 15 -0.00928 x 29 16 -0.43870 x 29 17 0.14639 x 29 18 -0.00523 x 29 19 -0.04085 x 29 20 0.01282 x 29 21 0.02157 x 29 22 -0.07564 x 29 23 -0.00441 x 29 24 0.11984 x 30 1 0.01772 x 30 2 0.14160 x 30 3 -0.06180 x 30 4 -0.04980 x 30 5 -0.02931 x 30 7 -0.02190 x 30 8 -0.00532 x 30 9 -0.12529 x 30 10 -0.57107 x 30 11 -0.00477 x 30 12 -0.00583 x 30 13 -0.01022 x 30 14 0.01097 x 30 15 -0.39730 x 30 16 0.00386 x 30 17 -0.01623 x 30 18 0.05676 x 30 19 0.01233 x 30 20 -0.29072 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15 0.07334 z 24 16 -0.09288 z 24 17 -0.32877 z 24 18 0.58537 z 24 19 -0.44860 z 24 20 0.08536 z 24 21 -0.04473 z 24 22 0.11590 z 24 23 -0.38691 z 26 25 -0.00219 z 27 25 0.01765 z 27 26 -0.01936 z 28 25 -0.01513 z 28 26 0.01871 z 28 27 -0.01638 z 29 25 0.12128 z 29 26 0.34151 z 29 27 -0.33619 z 29 28 0.26593 z 30 25 0.24130 z 30 26 0.04190 z 30 27 0.50320 z 30 28 -0.42267 z 30 29 0.05740 z 31 25 -0.42702 z 31 26 0.40261 z 31 27 -0.08936 z 31 28 0.12997 z 31 29 0.16034 z 31 30 -0.19154 z 32 25 0.09896 z 32 26 -0.12241 z 32 27 0.29167 z 32 28 -0.24938 z 32 29 0.03380 z 32 30 -0.11171 z 32 31 -0.29593 z 33 25 0.03276 z 33 26 0.16310 z 33 27 0.06764 z 33 28 -0.18869 z 33 29 -0.16832 z 33 30 -0.20333 z 33 31 -0.01756 z 33 32 0.05427 z 34 25 -0.28578 z 34 26 0.33203 z 34 27 -0.12174 z 34 28 -0.38255 z 34 29 0.00415 z 34 30 -0.01307 z 34 31 0.22059 z 34 32 0.13780 z 34 33 0.04940 z 35 25 0.25258 z 35 26 0.03422 z 35 27 -0.05404 z 35 28 0.26335 z 35 29 -0.29731 z 35 30 -0.00152 z 35 31 0.22319 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40 33 -0.21188 z 40 34 0.08064 z 40 35 -0.01475 z 40 36 -0.31677 z 40 37 0.02388 z 40 38 0.17070 z 40 39 0.02948 z 41 25 0.05523 z 41 26 0.00718 z 41 27 -0.03574 z 41 28 -0.01010 z 41 29 0.03990 z 41 30 0.00214 z 41 31 -0.07308 z 41 32 -0.06047 z 41 33 0.03034 z 41 34 0.08531 z 41 35 0.00570 z 41 36 0.24022 z 41 37 0.04541 z 41 38 0.34957 z 41 39 0.09991 z 41 40 0.00367 z 42 25 -0.05551 z 42 26 -0.01174 z 42 27 0.03784 z 42 28 0.01002 z 42 29 -0.01851 z 42 30 -0.00266 z 42 31 0.04655 z 42 32 0.05636 z 42 33 -0.01689 z 42 34 -0.05650 z 42 35 -0.00959 z 42 36 -0.21861 z 42 37 -0.04684 z 42 38 -0.28018 z 42 39 -0.06681 z 42 40 -0.00429 z 42 41 0.07433 Num. of Coriolis couplings larger than 0.100D-02: 1224 over 2709 ........................................................ : QUADRATIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Frequency [cm-1] : : k = Force Const.[ attoJ * amu(-1) * ang(-2) ] : : K = Force Const.[ Hartrees * amu(-1) * bohr(-2) ] : :......................................................: I J FI(I,J) k(I,J) K(I,J) 1 1 3100.18016 5.66271 0.36372 2 2 3059.43168 5.51482 0.35422 3 3 3055.59526 5.50100 0.35333 4 4 2937.76877 5.08494 0.32661 5 5 2927.33196 5.04887 0.32429 6 6 2691.40057 4.26783 0.27412 7 7 2321.78072 3.17609 0.20400 8 8 1512.80033 1.34838 0.08661 9 9 1508.65923 1.34101 0.08613 10 10 1490.43254 1.30880 0.08407 11 11 1487.24607 1.30321 0.08371 12 12 1449.39670 1.23773 0.07950 13 13 1306.20795 1.00525 0.06457 14 14 1248.75050 0.91876 0.05901 15 15 1220.80282 0.87809 0.05640 16 16 1122.33836 0.74216 0.04767 17 17 1053.99277 0.65452 0.04204 18 18 828.27845 0.40421 0.02596 19 19 436.92423 0.11248 0.00722 20 20 388.78453 0.08906 0.00572 21 21 327.47748 0.06318 0.00406 22 22 264.24310 0.04114 0.00264 23 23 108.51171 0.00694 0.00045 24 24 35.94134 0.00076 0.00005 25 25 3099.46932 5.66011 0.36355 26 26 3095.61631 5.64605 0.36265 27 27 3056.32641 5.50364 0.35350 28 28 2925.97847 5.04420 0.32399 29 29 1513.28758 1.34925 0.08666 30 30 1489.53876 1.30724 0.08396 31 31 1486.60240 1.30209 0.08363 32 32 1449.78712 1.23839 0.07954 33 33 1306.72948 1.00605 0.06462 34 34 1123.78242 0.74407 0.04779 35 35 1076.58439 0.68288 0.04386 36 36 1054.52065 0.65518 0.04208 37 37 565.88050 0.18867 0.01212 38 38 433.64684 0.11080 0.00712 39 39 264.87883 0.04134 0.00266 40 40 240.83512 0.03417 0.00219 41 41 38.52567 0.00087 0.00006 42 42 20.21411 0.00024 0.00002 Num. of 2nd derivatives larger than 0.371D-04: 42 over 903 ........................................................ : CUBIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Cubic Force Const.[AttoJ*amu(-3/2)*Ang(-3)] : : K = Cubic Force Const.[Hartree*amu(-3/2)*Bohr(-3)] : :......................................................: I J K FI(I,J,K) k(I,J,K) K(I,J,K) 1 1 1 -71.49019 -1.25217 -0.04256 2 1 1 871.76219 15.16849 0.51557 2 2 1 29.36613 0.50760 0.01725 2 2 2 754.55561 12.95655 0.44038 3 1 1 429.81548 7.47401 0.25404 3 2 1 10.25876 0.17721 0.00602 3 2 2 92.82566 1.59292 0.05414 3 3 1 -21.55474 -0.37211 -0.01265 3 3 2 597.43412 10.24574 0.34825 3 3 3 -805.35355 -13.80280 -0.46915 4 1 1 118.60759 2.02230 0.06874 4 2 1 -0.37634 -0.00637 -0.00022 4 2 2 161.74202 2.72151 0.09250 4 3 1 -1.22884 -0.02080 -0.00071 4 3 2 -15.42119 -0.25932 -0.00881 4 3 3 207.41441 3.48562 0.11847 4 4 1 3.91976 0.06506 0.00221 4 4 2 -186.17277 -3.06967 -0.10434 4 4 3 73.23937 1.20683 0.04102 4 4 4 1070.81729 17.30130 0.58806 5 1 1 -127.85388 -2.17607 -0.07396 5 2 1 7.79065 0.13172 0.00448 5 2 2 -71.31768 -1.19787 -0.04071 5 3 1 8.44208 0.14265 0.00485 5 3 2 -177.22858 -2.97492 -0.10112 5 3 3 203.51663 3.41404 0.11604 5 4 1 -9.12390 -0.15117 -0.00514 5 4 2 36.46125 0.60011 0.02040 5 4 3 242.03627 3.98116 0.13532 5 4 4 93.60172 1.50964 0.05131 5 5 1 -1.95733 -0.03237 -0.00110 5 5 2 -162.11714 -2.66353 -0.09053 5 5 3 146.72210 2.40909 0.08188 5 5 4 1098.75187 17.68957 0.60126 5 5 5 460.85282 7.40640 0.25174 6 1 1 -0.24705 -0.00403 -0.00014 6 2 1 -0.46354 -0.00751 -0.00026 6 2 2 0.22164 0.00357 0.00012 6 3 1 -0.18890 -0.00306 -0.00010 6 3 2 -0.67116 -0.01080 -0.00037 6 3 3 1.30044 0.02092 0.00071 6 4 2 -0.49637 -0.00783 -0.00027 6 4 3 -0.12889 -0.00203 -0.00007 6 4 4 2.47394 0.03826 0.00130 6 5 2 0.34906 0.00550 0.00019 6 5 3 0.32925 0.00518 0.00018 6 5 4 -0.31824 -0.00491 -0.00017 6 5 5 2.42437 0.03736 0.00127 6 6 1 0.49567 0.00754 0.00026 6 6 2 0.27153 0.00410 0.00014 6 6 3 1.30050 0.01963 0.00067 6 6 4 -2.42387 -0.03588 -0.00122 6 6 5 0.29002 0.00429 0.00015 6 6 6 1589.31818 22.51725 0.76535 7 1 1 -15.08860 -0.22871 -0.00777 7 2 1 0.15870 0.00239 0.00008 7 2 2 -16.45149 -0.24609 -0.00836 7 3 1 -0.08399 -0.00126 -0.00004 7 3 2 0.27718 0.00414 0.00014 7 3 3 -17.62292 -0.26328 -0.00895 7 4 1 -0.18261 -0.00269 -0.00009 7 4 2 8.06988 0.11829 0.00402 7 4 3 -2.14829 -0.03147 -0.00107 7 4 4 -47.80685 -0.68668 -0.02334 7 5 1 0.14525 0.00214 0.00007 7 5 2 -1.98159 -0.02899 -0.00099 7 5 3 -8.61648 -0.12600 -0.00428 7 5 4 -0.72076 -0.01033 -0.00035 7 5 5 -50.87058 -0.72809 -0.02475 7 6 4 -1.00718 -0.01385 -0.00047 7 6 6 32.85797 0.43238 0.01470 7 7 1 -0.33719 -0.00442 -0.00015 7 7 2 7.05176 0.09189 0.00312 7 7 3 -1.20855 -0.01574 -0.00053 7 7 4 51.21887 0.65403 0.02223 7 7 5 -3.56981 -0.04550 -0.00155 7 7 6 -30.87607 -0.37737 -0.01283 7 7 7 1851.34264 21.01627 0.71433 8 1 1 0.11738 0.00144 0.00005 8 2 1 45.95380 0.55855 0.01898 8 2 2 3.50680 0.04234 0.00144 8 3 1 23.79628 0.28905 0.00982 8 3 2 -2.55813 -0.03087 -0.00105 8 3 3 6.03260 0.07275 0.00247 8 4 1 -35.21376 -0.41941 -0.01426 8 4 2 -2.26751 -0.02683 -0.00091 8 4 3 2.67498 0.03163 0.00108 8 4 4 1.29406 0.01500 0.00051 8 5 1 28.67906 0.34097 0.01159 8 5 2 0.17010 0.00201 0.00007 8 5 3 3.76787 0.04447 0.00151 8 5 4 1.93961 0.02245 0.00076 8 5 5 4.06662 0.04698 0.00160 8 6 1 -0.10965 -0.00125 -0.00004 8 6 6 -0.50508 -0.00536 -0.00018 8 7 1 -0.52958 -0.00561 -0.00019 8 7 4 -0.16711 -0.00172 -0.00006 8 7 5 -0.44544 -0.00458 -0.00016 8 7 7 -0.61261 -0.00561 -0.00019 8 8 1 3.13228 0.02677 0.00091 8 8 2 -32.26168 -0.27392 -0.00931 8 8 3 -12.56794 -0.10664 -0.00362 8 8 4 -42.82158 -0.35628 -0.01211 8 8 5 36.85049 0.30605 0.01040 8 8 7 -0.40261 -0.00298 -0.00010 8 8 8 6.85369 0.04092 0.00139 9 1 1 -45.79762 -0.55958 -0.01902 9 2 1 -4.18979 -0.05086 -0.00173 9 2 2 31.62800 0.38137 0.01296 9 3 1 -0.71904 -0.00872 -0.00030 9 3 3 35.23495 0.42433 0.01442 9 4 1 2.15792 0.02567 0.00087 9 4 2 -28.41004 -0.33569 -0.01141 9 4 3 7.71784 0.09113 0.00310 9 4 4 28.23588 0.32693 0.01111 9 5 1 -1.59728 -0.01896 -0.00064 9 5 2 6.37153 0.07515 0.00255 9 5 3 28.90628 0.34073 0.01158 9 5 4 0.79192 0.00915 0.00031 9 5 5 28.39852 0.32764 0.01114 9 6 6 -0.27299 -0.00290 -0.00010 9 7 2 0.56007 0.00588 0.00020 9 7 4 -1.97919 -0.02037 -0.00069 9 7 6 0.65732 0.00648 0.00022 9 7 7 -34.03638 -0.31146 -0.01059 9 8 1 -31.57446 -0.26950 -0.00916 9 8 2 -0.63913 -0.00542 -0.00018 9 8 3 8.97849 0.07608 0.00259 9 8 4 0.49939 0.00415 0.00014 9 8 5 -2.80338 -0.02325 -0.00079 9 8 8 -47.29129 -0.28197 -0.00958 9 9 1 5.04275 0.04298 0.00146 9 9 2 -65.71334 -0.55642 -0.01891 9 9 3 12.94782 0.10957 0.00372 9 9 4 -20.82009 -0.17275 -0.00587 9 9 5 0.88530 0.00733 0.00025 9 9 7 -1.39232 -0.01027 -0.00035 9 9 8 5.69257 0.03389 0.00115 9 9 9 48.37585 0.28764 0.00978 10 1 1 34.58240 0.41999 0.01428 10 2 1 0.44925 0.00542 0.00018 10 2 2 9.30373 0.11150 0.00379 10 3 1 -0.70656 -0.00852 -0.00029 10 3 2 1.21928 0.01460 0.00050 10 3 3 10.83808 0.12973 0.00441 10 4 1 1.40474 0.01661 0.00056 10 4 2 -24.97540 -0.29332 -0.00997 10 4 3 4.78262 0.05613 0.00191 10 4 4 0.91621 0.01054 0.00036 10 5 1 -0.16331 -0.00193 -0.00007 10 5 2 6.90419 0.08094 0.00275 10 5 3 23.01141 0.26960 0.00916 10 5 4 -1.50249 -0.01726 -0.00059 10 5 5 3.80239 0.04360 0.00148 10 6 6 -0.98729 -0.01041 -0.00035 10 7 1 0.18414 0.00194 0.00007 10 7 2 -2.44133 -0.02549 -0.00087 10 7 3 0.53928 0.00563 0.00019 10 7 4 -3.94502 -0.04036 -0.00137 10 7 5 0.40234 0.00411 0.00014 10 7 6 1.78449 0.01747 0.00059 10 7 7 -92.78812 -0.84393 -0.02868 10 8 1 -38.06636 -0.32294 -0.01098 10 8 2 -1.31896 -0.01112 -0.00038 10 8 3 -1.77054 -0.01491 -0.00051 10 8 4 -1.48428 -0.01226 -0.00042 10 8 5 0.95299 0.00786 0.00027 10 8 8 -15.73716 -0.09326 -0.00317 10 9 1 0.88826 0.00753 0.00026 10 9 2 23.71515 0.19959 0.00678 10 9 3 -6.24589 -0.05253 -0.00179 10 9 4 -16.72495 -0.13793 -0.00469 10 9 5 1.90059 0.01565 0.00053 10 9 7 3.12339 0.02290 0.00078 10 9 8 0.85579 0.00506 0.00017 10 9 9 -9.25858 -0.05472 -0.00186 10 10 1 4.34843 0.03662 0.00124 10 10 2 -89.32739 -0.74723 -0.02540 10 10 3 14.68760 0.12279 0.00417 10 10 4 -82.04982 -0.67257 -0.02286 10 10 5 8.34005 0.06824 0.00232 10 10 6 -0.17791 -0.00140 -0.00005 10 10 7 2.89129 0.02107 0.00072 10 10 8 -0.36374 -0.00214 -0.00007 10 10 9 -3.80425 -0.02235 -0.00076 10 10 10 -53.01906 -0.30955 -0.01052 11 1 1 41.54151 0.50396 0.01713 11 2 1 -8.07957 -0.09737 -0.00331 11 2 2 -9.11211 -0.10909 -0.00371 11 3 1 -4.93721 -0.05946 -0.00202 11 3 2 -24.09096 -0.28824 -0.00980 11 3 3 29.02162 0.34701 0.01179 11 4 1 2.78692 0.03291 0.00112 11 4 2 3.01010 0.03531 0.00120 11 4 3 38.50377 0.45143 0.01534 11 4 4 8.14655 0.09365 0.00318 11 5 1 -1.21104 -0.01428 -0.00049 11 5 2 -29.85446 -0.34962 -0.01188 11 5 3 26.89045 0.31471 0.01070 11 5 4 52.15394 0.59849 0.02034 11 5 5 26.12779 0.29930 0.01017 11 6 5 0.12752 0.00140 0.00005 11 6 6 1.57738 0.01661 0.00056 11 7 1 0.33959 0.00357 0.00012 11 7 2 -0.46420 -0.00484 -0.00016 11 7 3 -1.80706 -0.01883 -0.00064 11 7 4 -0.43881 -0.00448 -0.00015 11 7 5 -3.67360 -0.03748 -0.00127 11 7 6 -0.24699 -0.00242 -0.00008 11 7 7 -4.40050 -0.03998 -0.00136 11 8 1 24.78251 0.21002 0.00714 11 8 2 -3.93232 -0.03310 -0.00113 11 8 3 10.95806 0.09219 0.00313 11 8 4 3.77594 0.03115 0.00106 11 8 5 -5.42241 -0.04465 -0.00152 11 8 7 -0.29173 -0.00214 -0.00007 11 8 8 34.48658 0.20416 0.00694 11 9 1 1.10725 0.00937 0.00032 11 9 2 11.83398 0.09949 0.00338 11 9 3 71.75388 0.60286 0.02049 11 9 4 -2.44582 -0.02015 -0.00068 11 9 5 -21.00484 -0.17273 -0.00587 11 9 7 0.23111 0.00169 0.00006 11 9 8 9.33917 0.05521 0.00188 11 10 1 4.83205 0.04065 0.00138 11 10 2 -5.29498 -0.04425 -0.00150 11 10 3 -28.39342 -0.23711 -0.00806 11 10 4 -2.53965 -0.02080 -0.00071 11 10 5 -14.11630 -0.11538 -0.00392 11 10 7 0.18290 0.00133 0.00005 11 10 8 -0.78071 -0.00459 -0.00016 11 10 9 -1.51998 -0.00892 -0.00030 11 10 10 -0.42775 -0.00249 -0.00008 11 11 1 -1.91726 -0.01611 -0.00055 11 11 2 -70.57801 -0.58913 -0.02002 11 11 3 62.04770 0.51760 0.01759 11 11 4 -16.82633 -0.13763 -0.00468 11 11 5 -11.05885 -0.09030 -0.00307 11 11 7 -0.74851 -0.00544 -0.00018 11 11 8 -0.46670 -0.00274 -0.00009 11 11 9 47.48510 0.27834 0.00946 11 11 10 -14.31821 -0.08342 -0.00284 11 11 11 29.69933 0.17285 0.00587 12 1 1 31.14857 0.37304 0.01268 12 2 1 -6.60131 -0.07854 -0.00267 12 2 2 6.08059 0.07186 0.00244 12 3 1 -4.22385 -0.05022 -0.00171 12 3 2 19.23781 0.22722 0.00772 12 3 3 -24.40712 -0.28810 -0.00979 12 4 1 1.62945 0.01900 0.00065 12 4 2 -2.53356 -0.02934 -0.00100 12 4 3 -34.50834 -0.39940 -0.01358 12 4 4 -5.74176 -0.06516 -0.00221 12 5 1 -1.39653 -0.01625 -0.00055 12 5 2 26.48900 0.30623 0.01041 12 5 3 -23.76381 -0.27456 -0.00933 12 5 4 -34.65852 -0.39263 -0.01335 12 5 5 -19.42082 -0.21962 -0.00746 12 6 5 -0.14466 -0.00157 -0.00005 12 6 6 -1.02825 -0.01069 -0.00036 12 7 1 0.32166 0.00333 0.00011 12 7 2 -0.18040 -0.00186 -0.00006 12 7 3 -1.97952 -0.02037 -0.00069 12 7 4 0.59269 0.00598 0.00020 12 7 5 5.71379 0.05754 0.00196 12 7 6 0.28825 0.00278 0.00009 12 7 7 2.46819 0.02214 0.00075 12 8 1 -28.99148 -0.24254 -0.00824 12 8 2 -2.19568 -0.01825 -0.00062 12 8 3 1.47925 0.01229 0.00042 12 8 4 1.63270 0.01330 0.00045 12 8 5 -1.02841 -0.00836 -0.00028 12 8 7 0.33207 0.00240 0.00008 12 8 8 -8.57354 -0.05010 -0.00170 12 9 1 4.24167 0.03544 0.00120 12 9 2 3.24858 0.02696 0.00092 12 9 3 22.14752 0.18370 0.00624 12 9 4 1.83697 0.01494 0.00051 12 9 5 19.06042 0.15474 0.00526 12 9 8 2.77739 0.01621 0.00055 12 10 1 -0.19106 -0.00159 -0.00005 12 10 2 -12.78021 -0.10543 -0.00358 12 10 3 -84.28408 -0.69483 -0.02362 12 10 4 7.05340 0.05702 0.00194 12 10 5 82.99967 0.66973 0.02276 12 10 8 5.42787 0.03149 0.00107 12 10 9 -0.49469 -0.00287 -0.00010 12 10 10 -0.69418 -0.00400 -0.00014 12 11 1 0.52910 0.00439 0.00015 12 11 2 -17.19879 -0.14172 -0.00482 12 11 3 15.23240 0.12544 0.00426 12 11 4 13.95823 0.11271 0.00383 12 11 5 10.66574 0.08597 0.00292 12 11 7 -0.60008 -0.00431 -0.00015 12 11 8 1.12506 0.00652 0.00022 12 11 9 7.95416 0.04603 0.00156 12 11 10 3.00717 0.01730 0.00059 12 11 11 6.85002 0.03936 0.00134 12 12 1 2.13733 0.01750 0.00059 12 12 2 -79.58586 -0.64741 -0.02201 12 12 3 74.28714 0.60393 0.02053 12 12 4 -85.26098 -0.67965 -0.02310 12 12 5 -51.39312 -0.40895 -0.01390 12 12 7 -2.09781 -0.01487 -0.00051 12 12 8 -2.12033 -0.01213 -0.00041 12 12 9 -2.78650 -0.01592 -0.00054 12 12 10 -44.60343 -0.25325 -0.00861 12 12 11 -3.26074 -0.01849 -0.00063 12 12 12 29.73432 0.16649 0.00566 13 1 1 -6.69703 -0.07614 -0.00259 13 2 1 -32.66551 -0.36893 -0.01254 13 2 2 -5.72047 -0.06418 -0.00218 13 3 1 -16.35246 -0.18457 -0.00627 13 3 2 -11.02916 -0.12367 -0.00420 13 3 3 11.51232 0.12900 0.00438 13 4 1 9.25342 0.10241 0.00348 13 4 2 1.24146 0.01365 0.00046 13 4 3 12.14103 0.13340 0.00453 13 4 4 5.07513 0.05468 0.00186 13 5 1 -6.76415 -0.07473 -0.00254 13 5 2 -9.14133 -0.10032 -0.00341 13 5 3 6.92369 0.07594 0.00258 13 5 4 31.41888 0.33789 0.01148 13 5 5 14.99326 0.16096 0.00547 13 6 4 -0.15615 -0.00161 -0.00005 13 6 5 0.15691 0.00162 0.00005 13 6 6 3.34389 0.03300 0.00112 13 7 1 -0.82513 -0.00812 -0.00028 13 7 3 0.23911 0.00234 0.00008 13 7 4 -0.37814 -0.00362 -0.00012 13 7 5 -4.89124 -0.04676 -0.00159 13 7 6 -3.07937 -0.02823 -0.00096 13 7 7 2.63406 0.02243 0.00076 13 8 1 7.80677 0.06200 0.00211 13 8 2 -31.82733 -0.25110 -0.00853 13 8 3 -17.85571 -0.14079 -0.00479 13 8 4 42.44008 0.32811 0.01115 13 8 5 -35.26702 -0.27217 -0.00925 13 8 6 0.15512 0.00115 0.00004 13 8 7 -3.55111 -0.02441 -0.00083 13 8 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39 19 7.81687 0.00167 0.00006 41 40 1 152.84157 0.08318 0.00283 41 40 2 -12.78845 -0.00691 -0.00023 41 40 3 -388.35784 -0.20982 -0.00713 41 40 4 50.99294 0.02701 0.00092 41 40 5 466.54324 0.24672 0.00839 41 40 6 7.12503 0.00361 0.00012 41 40 8 82.37152 0.03131 0.00106 41 40 9 -13.98168 -0.00531 -0.00018 41 40 10 -7.85360 -0.00296 -0.00010 41 40 11 12.73812 0.00480 0.00016 41 40 12 77.06588 0.02868 0.00097 41 40 13 49.33452 0.01743 0.00059 41 40 14 -4.29131 -0.00148 -0.00005 41 40 15 12.28243 0.00419 0.00014 41 40 16 -19.10450 -0.00626 -0.00021 41 40 17 55.59664 0.01764 0.00060 41 41 1 186.78315 0.04066 0.00138 41 41 2 -245.47835 -0.05308 -0.00180 41 41 3 142.93096 0.03089 0.00105 41 41 4 -461.74603 -0.09784 -0.00333 41 41 5 16.84315 0.00356 0.00012 41 41 6 -6148.01163 -1.24684 -0.04238 41 41 7 -275.59096 -0.05191 -0.00176 41 41 9 7.71301 0.00117 0.00004 41 41 10 36.56448 0.00552 0.00019 41 41 11 -45.86948 -0.00692 -0.00024 41 41 12 -50.57520 -0.00753 -0.00026 41 41 13 -44.67900 -0.00631 -0.00021 41 41 14 -535.16230 -0.07393 -0.00251 41 41 15 21.76816 0.00297 0.00010 41 41 16 -16.47322 -0.00216 -0.00007 41 41 17 125.22354 0.01589 0.00054 41 41 18 146.82203 0.01652 0.00056 41 41 19 57.74067 0.00472 0.00016 41 41 20 14.88834 0.00115 0.00004 41 41 21 -69.78099 -0.00494 -0.00017 42 25 1 -1.80707 -0.00256 -0.00009 42 25 2 -2.86452 -0.00402 -0.00014 42 25 3 2.63234 0.00370 0.00013 42 25 7 1.00150 0.00123 0.00004 42 25 8 -64.27838 -0.06350 -0.00216 42 25 9 185.84620 0.18334 0.00623 42 25 10 39.45951 0.03869 0.00132 42 25 11 90.84933 0.08899 0.00302 42 25 12 -42.66598 -0.04126 -0.00140 42 25 13 -27.16300 -0.02493 -0.00085 42 25 14 -6.78904 -0.00609 -0.00021 42 25 15 172.91416 0.15345 0.00522 42 25 16 94.90614 0.08075 0.00274 42 25 17 -87.64976 -0.07227 -0.00246 42 25 18 -25.31502 -0.01850 -0.00063 42 25 19 38.63187 0.02051 0.00070 42 25 20 138.07543 0.06915 0.00235 42 25 21 -7.17600 -0.00330 -0.00011 42 25 22 -135.81496 -0.05607 -0.00191 42 25 23 -26.38244 -0.00698 -0.00024 42 25 24 -253.08167 -0.03854 -0.00131 42 26 1 1.75586 0.00248 0.00008 42 26 3 4.15052 0.00582 0.00020 42 26 8 104.32081 0.10299 0.00350 42 26 9 8.75127 0.00863 0.00029 42 26 10 15.16903 0.01486 0.00051 42 26 11 193.91078 0.18982 0.00645 42 26 12 -64.70239 -0.06252 -0.00213 42 26 13 55.68498 0.05108 0.00174 42 26 14 -23.80416 -0.02135 -0.00073 42 26 15 27.60635 0.02448 0.00083 42 26 16 196.83826 0.16738 0.00569 42 26 17 30.80509 0.02539 0.00086 42 26 18 -5.42056 -0.00396 -0.00013 42 26 19 -62.84943 -0.03335 -0.00113 42 26 20 29.47979 0.01475 0.00050 42 26 21 -22.01183 -0.01011 -0.00034 42 26 22 187.62915 0.07742 0.00263 42 26 24 -52.57053 -0.00800 -0.00027 42 27 1 -2.51300 -0.00353 -0.00012 42 27 2 -2.71120 -0.00378 -0.00013 42 27 3 -1.16637 -0.00163 -0.00006 42 27 4 -1.35210 -0.00185 -0.00006 42 27 5 1.21393 0.00166 0.00006 42 27 7 -1.24974 -0.00152 -0.00005 42 27 8 102.94088 0.10098 0.00343 42 27 9 -42.36469 -0.04150 -0.00141 42 27 10 -123.06390 -0.11983 -0.00407 42 27 11 17.61213 0.01713 0.00058 42 27 12 -97.38047 -0.09350 -0.00318 42 27 13 -49.94136 -0.04552 -0.00155 42 27 14 1.28643 0.00115 0.00004 42 27 15 -60.60075 -0.05340 -0.00182 42 27 16 38.08235 0.03218 0.00109 42 27 17 -51.28569 -0.04199 -0.00143 42 27 18 7.66616 0.00556 0.00019 42 27 19 86.37624 0.04554 0.00155 42 27 20 -44.68621 -0.02222 -0.00076 42 27 22 315.47535 0.12934 0.00440 42 27 23 10.88510 0.00286 0.00010 42 27 24 174.75917 0.02642 0.00090 42 28 2 -1.67842 -0.00229 -0.00008 42 28 3 -0.84742 -0.00116 -0.00004 42 28 4 2.09875 0.00281 0.00010 42 28 5 -2.05050 -0.00274 -0.00009 42 28 7 3.28017 0.00390 0.00013 42 28 8 -81.25682 -0.07799 -0.00265 42 28 9 81.00285 0.07764 0.00264 42 28 10 103.87401 0.09896 0.00336 42 28 11 -38.92004 -0.03704 -0.00126 42 28 12 77.27446 0.07260 0.00247 42 28 13 66.68319 0.05947 0.00202 42 28 14 -13.46787 -0.01174 -0.00040 42 28 15 -154.51992 -0.13323 -0.00453 42 28 16 148.45994 0.12274 0.00417 42 28 17 22.05060 0.01767 0.00060 42 28 18 49.57666 0.03521 0.00120 42 28 19 13.18236 0.00680 0.00023 42 28 20 -240.52710 -0.11704 -0.00398 42 28 21 -12.91044 -0.00577 -0.00020 42 28 22 399.35801 0.16020 0.00545 42 28 23 43.47108 0.01117 0.00038 42 28 24 53.32771 0.00789 0.00027 42 29 1 -49.74494 -0.04915 -0.00167 42 29 2 135.19987 0.13272 0.00451 42 29 3 -149.59212 -0.14675 -0.00499 42 29 4 -132.80736 -0.12775 -0.00434 42 29 5 -75.03306 -0.07205 -0.00245 42 29 6 -4.93023 -0.00454 -0.00015 42 29 10 2.36145 0.00162 0.00005 42 29 12 -1.99768 -0.00135 -0.00005 42 29 13 6.85595 0.00440 0.00015 42 29 14 -1.94472 -0.00122 -0.00004 42 29 15 -3.69268 -0.00229 -0.00008 42 29 16 -3.69719 -0.00220 -0.00007 42 29 17 15.49154 0.00893 0.00030 42 29 18 -8.91935 -0.00456 -0.00015 42 29 19 -30.49278 -0.01131 -0.00038 42 29 20 53.21928 0.01862 0.00063 42 29 22 -47.72092 -0.01377 -0.00047 42 29 23 -15.26744 -0.00282 -0.00010 42 29 24 -33.78074 -0.00359 -0.00012 42 30 1 85.30516 0.08363 0.00284 42 30 2 -20.04765 -0.01952 -0.00066 42 30 3 -172.05996 -0.16746 -0.00569 42 30 4 -12.53653 -0.01196 -0.00041 42 30 5 -133.18173 -0.12687 -0.00431 42 30 12 -2.26861 -0.00152 -0.00005 42 30 13 -7.10867 -0.00452 -0.00015 42 30 15 -1.83899 -0.00113 -0.00004 42 30 17 -19.65856 -0.01124 -0.00038 42 30 19 41.42316 0.01525 0.00052 42 30 20 -7.34233 -0.00255 -0.00009 42 30 22 62.73214 0.01795 0.00061 42 30 24 -10.83361 -0.00114 -0.00004 42 31 1 159.59160 0.15630 0.00531 42 31 2 -58.26941 -0.05669 -0.00193 42 31 3 -11.74700 -0.01142 -0.00039 42 31 4 81.02568 0.07725 0.00263 42 31 5 -48.21272 -0.04588 -0.00156 42 31 6 -2.78516 -0.00254 -0.00009 42 31 12 1.94135 0.00130 0.00004 42 31 14 -2.85234 -0.00177 -0.00006 42 31 15 16.73837 0.01029 0.00035 42 31 16 -16.41232 -0.00967 -0.00033 42 31 17 9.60686 0.00549 0.00019 42 31 18 -10.30338 -0.00522 -0.00018 42 31 19 -13.47002 -0.00495 -0.00017 42 31 20 35.68322 0.01238 0.00042 42 31 21 -6.19354 -0.00197 -0.00007 42 31 22 6.16170 0.00176 0.00006 42 31 23 -7.26414 -0.00133 -0.00005 42 31 24 70.08713 0.00739 0.00025 42 32 1 -18.99471 -0.01837 -0.00062 42 32 2 127.90572 0.12289 0.00418 42 32 3 79.31206 0.07616 0.00259 42 32 4 -94.25012 -0.08874 -0.00302 42 32 5 87.73826 0.08246 0.00280 42 32 7 -1.81922 -0.00152 -0.00005 42 32 9 -4.35936 -0.00294 -0.00010 42 32 11 2.04820 0.00137 0.00005 42 32 14 2.87373 0.00176 0.00006 42 32 15 7.33490 0.00445 0.00015 42 32 16 -8.02469 -0.00467 -0.00016 42 32 17 2.12892 0.00120 0.00004 42 32 18 -3.76956 -0.00188 -0.00006 42 32 19 14.16896 0.00514 0.00017 42 32 20 31.34920 0.01074 0.00036 42 32 21 8.74450 0.00275 0.00009 42 32 22 52.17700 0.01473 0.00050 42 32 23 -8.89820 -0.00161 -0.00005 42 32 24 79.10373 0.00824 0.00028 42 33 1 -21.63420 -0.01987 -0.00068 42 33 2 -68.30084 -0.06230 -0.00212 42 33 3 25.75503 0.02348 0.00080 42 33 4 100.63607 0.08995 0.00306 42 33 5 66.00285 0.05889 0.00200 42 33 6 2.44172 0.00209 0.00007 42 33 7 -2.01503 -0.00160 -0.00005 42 33 8 8.05140 0.00516 0.00018 42 33 9 3.04984 0.00195 0.00007 42 33 11 1.97988 0.00126 0.00004 42 33 14 -7.27328 -0.00424 -0.00014 42 33 15 -9.03398 -0.00521 -0.00018 42 33 17 2.04856 0.00110 0.00004 42 33 18 -18.51942 -0.00879 -0.00030 42 33 19 6.72576 0.00232 0.00008 42 33 20 112.86668 0.03670 0.00125 42 33 21 -5.52197 -0.00165 -0.00006 42 33 22 -53.11900 -0.01424 -0.00048 42 33 23 -21.55970 -0.00370 -0.00013 42 33 24 -21.22736 -0.00210 -0.00007 42 34 1 113.74545 0.09686 0.00329 42 34 2 -82.73312 -0.06999 -0.00238 42 34 3 -30.54270 -0.02582 -0.00088 42 34 4 -188.92934 -0.15661 -0.00532 42 34 5 167.60656 0.13869 0.00471 42 34 7 4.82566 0.00356 0.00012 42 34 8 3.09961 0.00184 0.00006 42 34 9 26.18834 0.01556 0.00053 42 34 10 -12.65683 -0.00747 -0.00025 42 34 11 -17.00545 -0.01003 -0.00034 42 34 12 -8.79316 -0.00512 -0.00017 42 34 14 18.69003 0.01010 0.00034 42 34 17 3.17122 0.00157 0.00005 42 34 18 11.68142 0.00514 0.00017 42 34 19 12.19994 0.00390 0.00013 42 34 20 -9.41330 -0.00284 -0.00010 42 34 21 6.59147 0.00182 0.00006 42 34 22 -9.33950 -0.00232 -0.00008 42 34 24 -55.83619 -0.00512 -0.00017 42 35 1 112.40701 0.09369 0.00318 42 35 2 38.80252 0.03213 0.00109 42 35 3 28.91473 0.02393 0.00081 42 35 4 17.62017 0.01430 0.00049 42 35 5 116.23490 0.09414 0.00320 42 35 8 -24.40243 -0.01421 -0.00048 42 35 9 4.61961 0.00269 0.00009 42 35 11 21.75013 0.01256 0.00043 42 35 13 4.54763 0.00246 0.00008 42 35 19 12.14045 0.00380 0.00013 42 35 22 85.21801 0.02074 0.00070 42 36 1 -80.60345 -0.06649 -0.00226 42 36 2 9.52348 0.00780 0.00027 42 36 3 4.74169 0.00388 0.00013 42 36 4 111.61711 0.08963 0.00305 42 36 5 20.86774 0.01673 0.00057 42 36 6 2.50958 0.00193 0.00007 42 36 7 -4.61259 -0.00329 -0.00011 42 36 8 14.30002 0.00824 0.00028 42 36 9 12.77376 0.00735 0.00025 42 36 10 4.59646 0.00263 0.00009 42 36 11 14.21089 0.00812 0.00028 42 36 14 5.95584 0.00312 0.00011 42 36 15 -6.12741 -0.00317 -0.00011 42 36 16 3.27000 0.00162 0.00006 42 36 18 3.66811 0.00156 0.00005 42 36 19 -14.26132 -0.00442 -0.00015 42 36 20 -69.36125 -0.02026 -0.00069 42 36 22 -13.00639 -0.00313 -0.00011 42 36 23 14.84863 0.00229 0.00008 42 36 24 -191.91410 -0.01704 -0.00058 42 37 1 9.94197 0.00601 0.00020 42 37 2 5.43899 0.00326 0.00011 42 37 3 -3.42225 -0.00205 -0.00007 42 37 4 -11.35854 -0.00668 -0.00023 42 37 5 5.71614 0.00336 0.00011 42 37 6 33.18562 0.01868 0.00064 42 37 7 306.44439 0.16025 0.00545 42 37 8 -3.26238 -0.00138 -0.00005 42 37 9 -3.46763 -0.00146 -0.00005 42 37 11 -10.56402 -0.00442 -0.00015 42 37 12 6.47217 0.00267 0.00009 42 37 13 -78.94594 -0.03096 -0.00105 42 37 14 -852.89903 -0.32709 -0.01112 42 37 15 -9.73966 -0.00369 -0.00013 42 37 16 -68.69684 -0.02498 -0.00085 42 37 17 -15.83459 -0.00558 -0.00019 42 37 18 -5.43737 -0.00170 -0.00006 42 37 19 34.75649 0.00788 0.00027 42 37 20 -9.55177 -0.00204 -0.00007 42 37 21 -227.06189 -0.04459 -0.00152 42 37 22 -12.01709 -0.00212 -0.00007 42 37 23 -16.89556 -0.00191 -0.00006 42 38 1 29.98212 0.01586 0.00054 42 38 2 92.17855 0.04844 0.00165 42 38 3 -43.22148 -0.02270 -0.00077 42 38 4 36.20007 0.01864 0.00063 42 38 5 -3.74184 -0.00192 -0.00007 42 38 6 11.80928 0.00582 0.00020 42 38 7 -54.46217 -0.02493 -0.00085 42 38 8 -31.36716 -0.01159 -0.00039 42 38 9 -38.23502 -0.01411 -0.00048 42 38 10 -17.69145 -0.00649 -0.00022 42 38 11 -16.26053 -0.00596 -0.00020 42 38 12 18.93653 0.00685 0.00023 42 38 13 26.25271 0.00901 0.00031 42 38 14 128.84485 0.04326 0.00147 42 38 15 17.67100 0.00587 0.00020 42 38 16 15.89029 0.00506 0.00017 42 38 17 -24.95358 -0.00770 -0.00026 42 38 18 11.30003 0.00309 0.00011 42 38 20 5.89036 0.00110 0.00004 42 38 21 26.66268 0.00458 0.00016 42 38 22 9.98292 0.00154 0.00005 42 38 24 -64.48651 -0.00367 -0.00012 42 39 1 113.06774 0.04674 0.00159 42 39 2 -366.48400 -0.15051 -0.00512 42 39 3 317.96451 0.13050 0.00444 42 39 4 -458.29882 -0.18444 -0.00627 42 39 5 -339.64131 -0.13644 -0.00464 42 39 6 58.71306 0.02262 0.00077 42 39 7 20.73053 0.00742 0.00025 42 39 8 46.89944 0.01354 0.00046 42 39 9 -35.51598 -0.01024 -0.00035 42 39 10 88.49787 0.02537 0.00086 42 39 11 -18.50063 -0.00530 -0.00018 42 39 12 -43.40512 -0.01227 -0.00042 42 39 13 56.89587 0.01527 0.00052 42 39 14 -7.36590 -0.00193 -0.00007 42 39 15 27.03737 0.00701 0.00024 42 39 16 25.35243 0.00631 0.00021 42 39 17 7.46122 0.00180 0.00006 42 39 18 -26.30777 -0.00562 -0.00019 42 39 19 -9.29873 -0.00144 -0.00005 42 40 1 -160.38552 -0.06322 -0.00215 42 40 2 89.95808 0.03523 0.00120 42 40 3 467.34803 0.18290 0.00622 42 40 4 -62.77126 -0.02409 -0.00082 42 40 5 -558.81096 -0.21405 -0.00728 42 40 6 10.83795 0.00398 0.00014 42 40 8 -89.83973 -0.02474 -0.00084 42 40 9 -7.79139 -0.00214 -0.00007 42 40 11 -10.77695 -0.00294 -0.00010 42 40 12 -88.65551 -0.02390 -0.00081 42 40 13 -59.37911 -0.01519 -0.00052 42 40 14 5.25153 0.00131 0.00004 42 40 15 10.52897 0.00260 0.00009 42 40 16 22.56216 0.00535 0.00018 42 40 17 -63.03582 -0.01449 -0.00049 42 41 1 -207.27065 -0.03268 -0.00111 42 41 2 274.41070 0.04298 0.00146 42 41 3 -170.08888 -0.02662 -0.00090 42 41 4 567.77824 0.08714 0.00296 42 41 5 -10.90071 -0.00167 -0.00006 42 41 6 -10518.28286 -1.54516 -0.05252 42 41 8 -46.64980 -0.00514 -0.00017 42 41 9 -19.11603 -0.00210 -0.00007 42 41 10 -27.48394 -0.00300 -0.00010 42 41 11 23.70345 0.00259 0.00009 42 41 12 68.36035 0.00737 0.00025 42 41 13 -44.75443 -0.00458 -0.00016 42 41 14 -311.53387 -0.03117 -0.00106 42 41 15 -40.81402 -0.00404 -0.00014 42 41 16 -67.78507 -0.00643 -0.00022 42 41 17 -140.97968 -0.01296 -0.00044 42 41 18 -166.34341 -0.01356 -0.00046 42 41 19 -36.90728 -0.00218 -0.00007 42 41 21 -32.46960 -0.00166 -0.00006 42 42 1 168.82847 0.01928 0.00066 42 42 2 -352.71961 -0.04002 -0.00136 42 42 3 196.44968 0.02227 0.00076 42 42 4 -616.10110 -0.06849 -0.00233 42 42 6 -17982.21202 -1.91348 -0.06504 42 42 7 -381.73600 -0.03773 -0.00128 42 42 8 28.18730 0.00225 0.00008 42 42 9 15.41214 0.00123 0.00004 42 42 10 39.36306 0.00312 0.00011 42 42 11 -120.26668 -0.00951 -0.00032 42 42 12 -56.31899 -0.00440 -0.00015 42 42 13 90.30306 0.00669 0.00023 42 42 14 436.24246 0.03162 0.00107 42 42 15 48.49256 0.00348 0.00012 42 42 16 95.85014 0.00659 0.00022 42 42 17 164.35801 0.01094 0.00037 42 42 18 196.58570 0.01160 0.00039 42 42 19 48.66363 0.00209 0.00007 42 42 21 129.46589 0.00481 0.00016 Num. of 3rd derivatives larger than 0.371D-04: 5358 over 13244 ........................................................ : : : QUARTIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Quartic Force Const.[AttoJ*amu(-2)*Ang(-4)] : : K = Quartic Force Const.[Hartree*amu(-2)*Bohr(-4)] : :......................................................: I J K L FI(I,J,K,L) k(I,J,K,L) K(I,J,K,L) 1 1 1 1 290.82657 48.84630 0.87857 2 1 1 1 -9.11280 -1.52046 -0.02735 2 2 1 1 216.37653 35.86423 0.64507 2 2 2 1 13.95355 2.29754 0.04132 2 2 2 2 179.86467 29.42057 0.52917 3 1 1 1 -9.18796 -1.53204 -0.02756 3 2 1 1 106.60009 17.65780 0.31760 3 2 2 1 5.12396 0.84316 0.01517 3 2 2 2 39.90256 6.52279 0.11732 3 3 1 1 52.72425 8.72804 0.15699 3 3 2 1 -2.59767 -0.42719 -0.00768 3 3 2 2 116.55631 19.04128 0.34248 3 3 3 1 4.53448 0.74523 0.01340 3 3 3 2 -136.47319 -22.28103 -0.40075 3 3 3 3 321.21902 52.41030 0.94267 4 1 1 1 -2.07792 -0.33974 -0.00611 4 2 1 1 29.65296 4.81624 0.08663 4 2 2 1 1.32912 0.21445 0.00386 4 2 2 2 23.68871 3.79695 0.06829 4 3 1 1 14.64424 2.37703 0.04275 4 3 2 2 0.54262 0.08692 0.00156 4 3 3 1 -0.93182 -0.15016 -0.00270 4 3 3 2 21.07233 3.37335 0.06067 4 3 3 3 -30.07516 -4.81154 -0.08654 4 4 1 1 3.47488 0.55306 0.00995 4 4 2 1 -0.35841 -0.05667 -0.00102 4 4 2 2 18.17090 2.85403 0.05133 4 4 3 1 -0.67842 -0.10720 -0.00193 4 4 3 2 -2.94634 -0.46248 -0.00832 4 4 3 3 30.91121 4.84901 0.08722 4 4 4 1 1.16624 0.18069 0.00325 4 4 4 2 -69.17146 -10.64627 -0.19149 4 4 4 3 35.63209 5.48074 0.09858 4 4 4 4 359.79992 54.26502 0.97603 5 1 1 1 5.37240 0.87682 0.01577 5 2 1 1 -31.51328 -5.10929 -0.09190 5 2 2 1 0.51507 0.08296 0.00149 5 2 2 2 -14.22205 -2.27553 -0.04093 5 3 1 1 -15.61200 -2.52961 -0.04550 5 3 2 2 -23.00006 -3.67771 -0.06615 5 3 3 1 -0.49327 -0.07935 -0.00143 5 3 3 2 20.55792 3.28515 0.05909 5 3 3 3 -51.10411 -8.16130 -0.14679 5 4 1 1 -3.83586 -0.60942 -0.01096 5 4 2 2 -6.23555 -0.97765 -0.01758 5 4 3 3 27.98119 4.38158 0.07881 5 4 4 1 -3.34594 -0.51747 -0.00931 5 4 4 2 7.59888 1.16747 0.02100 5 4 4 3 95.75503 14.70235 0.26444 5 4 4 4 62.28887 9.37771 0.16867 5 5 1 1 4.40181 0.69809 0.01256 5 5 2 1 -0.82463 -0.12992 -0.00234 5 5 2 2 18.16988 2.84373 0.05115 5 5 3 1 -0.98840 -0.15562 -0.00280 5 5 3 2 -10.58240 -1.65519 -0.02977 5 5 3 3 43.63776 6.82109 0.12269 5 5 4 1 -0.05556 -0.00858 -0.00015 5 5 4 2 -64.92121 -9.95661 -0.17908 5 5 4 3 66.43610 10.18255 0.18315 5 5 4 4 374.95808 56.35027 1.01354 5 5 5 1 -3.27069 -0.50404 -0.00907 5 5 5 2 -13.79070 -2.11124 -0.03797 5 5 5 3 115.82140 17.72019 0.31872 5 5 5 4 185.76375 27.86772 0.50124 5 5 5 5 432.44527 64.75880 1.16478 6 1 1 1 -0.13504 -0.02113 -0.00038 6 2 1 1 -0.06730 -0.01046 -0.00019 6 2 2 1 -0.10820 -0.01671 -0.00030 6 2 2 2 -0.01471 -0.00226 -0.00004 6 3 1 1 -0.03482 -0.00541 -0.00010 6 3 2 2 -0.12231 -0.01875 -0.00034 6 3 3 1 -0.03251 -0.00501 -0.00009 6 3 3 2 0.16850 0.02582 0.00046 6 3 3 3 -0.36510 -0.05591 -0.00101 6 4 2 2 0.03723 0.00560 0.00010 6 4 3 3 0.08871 0.01332 0.00024 6 4 4 2 -0.15539 -0.02289 -0.00041 6 4 4 3 0.02068 0.00305 0.00005 6 4 4 4 0.78345 0.11310 0.00203 6 5 3 3 0.10091 0.01512 0.00027 6 5 4 4 -0.06020 -0.00867 -0.00016 6 5 5 2 -0.12458 -0.01829 -0.00033 6 5 5 3 0.06734 0.00988 0.00018 6 5 5 4 0.73307 0.10545 0.00190 6 5 5 5 0.17710 0.02543 0.00046 6 6 1 1 0.08083 0.01179 0.00021 6 6 2 1 0.01918 0.00278 0.00005 6 6 2 2 0.04894 0.00704 0.00013 6 6 3 2 0.07560 0.01087 0.00020 6 6 4 2 -0.04104 -0.00579 -0.00010 6 6 4 4 0.10035 0.01387 0.00025 6 6 5 2 0.01714 0.00241 0.00004 6 6 5 3 0.03439 0.00484 0.00009 6 6 5 4 -0.05061 -0.00698 -0.00013 6 6 5 5 0.09046 0.01245 0.00022 6 6 6 1 0.31775 0.04317 0.00078 6 6 6 2 0.19268 0.02600 0.00047 6 6 6 3 0.69850 0.09421 0.00169 6 6 6 4 -1.20616 -0.15952 -0.00287 6 6 6 5 0.13868 0.01831 0.00033 6 6 6 6 824.36346 104.35160 1.87691 7 1 1 1 0.27585 0.04009 0.00072 7 2 1 1 -2.94454 -0.42517 -0.00765 7 2 2 1 -0.06937 -0.00995 -0.00018 7 2 2 2 -2.51429 -0.35827 -0.00644 7 3 1 1 -1.41806 -0.20463 -0.00368 7 3 2 2 -0.24220 -0.03449 -0.00062 7 3 3 1 0.10239 0.01467 0.00026 7 3 3 2 -1.99547 -0.28398 -0.00511 7 3 3 3 2.69352 0.38309 0.00689 7 4 1 1 -0.63707 -0.09014 -0.00162 7 4 2 2 -1.18503 -0.16547 -0.00298 7 4 3 3 -1.59804 -0.22286 -0.00401 7 4 4 1 -0.03908 -0.00538 -0.00010 7 4 4 2 2.80167 0.38334 0.00689 7 4 4 3 -1.09225 -0.14936 -0.00269 7 4 4 4 -15.14040 -2.03001 -0.03651 7 5 1 1 0.50115 0.07078 0.00127 7 5 2 2 0.40754 0.05680 0.00102 7 5 3 3 -1.27439 -0.17741 -0.00319 7 5 4 4 -1.27834 -0.17109 -0.00308 7 5 5 1 0.03675 0.00504 0.00009 7 5 5 2 2.25824 0.30789 0.00554 7 5 5 3 -2.06026 -0.28072 -0.00505 7 5 5 4 -14.57599 -1.94739 -0.03503 7 5 5 5 -5.87317 -0.78328 -0.01409 7 6 1 1 -0.07109 -0.00963 -0.00017 7 6 2 2 -0.09031 -0.01207 -0.00022 7 6 3 3 -0.09654 -0.01289 -0.00023 7 6 4 4 -0.15615 -0.02004 -0.00036 7 6 5 5 -0.12708 -0.01625 -0.00029 7 6 6 1 0.01885 0.00238 0.00004 7 6 6 2 0.03685 0.00462 0.00008 7 6 6 4 0.05351 0.00657 0.00012 7 6 6 6 14.88247 1.74975 0.03147 7 7 1 1 1.11390 0.14011 0.00252 7 7 2 2 1.11561 0.13848 0.00249 7 7 3 1 0.05673 0.00708 0.00013 7 7 3 2 0.05657 0.00702 0.00013 7 7 3 3 1.10516 0.13701 0.00246 7 7 4 2 -0.51337 -0.06245 -0.00112 7 7 4 3 0.11689 0.01421 0.00026 7 7 4 4 3.67635 0.43821 0.00788 7 7 5 1 0.03453 0.00422 0.00008 7 7 5 2 0.15284 0.01856 0.00033 7 7 5 3 0.57695 0.07001 0.00126 7 7 5 4 -0.12457 -0.01482 -0.00027 7 7 5 5 2.66950 0.31706 0.00570 7 7 6 2 -0.09035 -0.01052 -0.00019 7 7 6 3 0.03125 0.00364 0.00007 7 7 6 4 -0.54096 -0.06172 -0.00111 7 7 6 5 0.05441 0.00620 0.00011 7 7 6 6 1.13932 0.12441 0.00224 7 7 7 1 -0.24407 -0.02657 -0.00048 7 7 7 2 6.95097 0.75166 0.01352 7 7 7 3 -1.21279 -0.13107 -0.00236 7 7 7 4 34.06822 3.61005 0.06493 7 7 7 5 -2.62933 -0.27812 -0.00500 7 7 7 6 -17.21201 -1.74573 -0.03140 7 7 7 7 963.14996 90.73190 1.63194 8 1 1 1 10.08066 1.18273 0.02127 8 2 1 1 0.43363 0.05054 0.00091 8 2 2 1 10.80312 1.25083 0.02250 8 2 2 2 1.03884 0.11949 0.00215 8 3 1 1 0.01810 0.00211 0.00004 8 3 2 2 -0.24945 -0.02867 -0.00052 8 3 3 1 2.67909 0.30981 0.00557 8 3 3 2 0.97682 0.11221 0.00202 8 3 3 3 -2.10488 -0.24165 -0.00435 8 4 1 1 0.04609 0.00526 0.00009 8 4 4 1 -6.16628 -0.68557 -0.01233 8 4 4 2 -0.48090 -0.05311 -0.00096 8 4 4 3 0.33053 0.03648 0.00066 8 4 4 4 0.65280 0.07065 0.00127 8 5 1 1 -0.12839 -0.01464 -0.00026 8 5 2 2 -0.09820 -0.01105 -0.00020 8 5 3 3 0.03440 0.00387 0.00007 8 5 4 4 0.61905 0.06688 0.00120 8 5 5 1 -4.24280 -0.47004 -0.00845 8 5 5 2 -0.59893 -0.06591 -0.00119 8 5 5 3 0.47390 0.05212 0.00094 8 5 5 4 1.42826 0.15403 0.00277 8 5 5 5 0.59060 0.06358 0.00114 8 6 6 1 -0.02038 -0.00208 -0.00004 8 6 6 6 -0.15897 -0.01509 -0.00027 8 7 2 2 -0.04800 -0.00481 -0.00009 8 7 3 3 0.04378 0.00438 0.00008 8 7 4 4 -0.09043 -0.00870 -0.00016 8 7 6 6 0.02491 0.00220 0.00004 8 7 7 1 0.27335 0.02402 0.00043 8 7 7 2 -0.02380 -0.00208 -0.00004 8 7 7 3 -0.02970 -0.00259 -0.00005 8 7 7 5 0.11897 0.01016 0.00018 8 7 7 6 0.04704 0.00385 0.00007 8 7 7 7 -0.28205 -0.02145 -0.00039 8 8 1 1 -53.20021 -4.36019 -0.07842 8 8 2 1 -0.30680 -0.02498 -0.00045 8 8 2 2 -46.87310 -3.79114 -0.06819 8 8 3 1 0.73292 0.05964 0.00107 8 8 3 2 -22.53699 -1.82167 -0.03277 8 8 3 3 -13.44863 -1.08637 -0.01954 8 8 4 1 -0.77047 -0.06147 -0.00111 8 8 4 2 13.75290 1.09001 0.01961 8 8 4 3 8.64008 0.68435 0.01231 8 8 4 4 -52.29680 -4.06161 -0.07305 8 8 5 1 0.08210 0.00654 0.00012 8 8 5 2 -10.69040 -0.84578 -0.01521 8 8 5 3 -6.20798 -0.49084 -0.00883 8 8 5 4 44.09521 3.41855 0.06149 8 8 5 5 -37.30648 -2.88710 -0.05193 8 8 6 2 0.07261 0.00551 0.00010 8 8 6 3 0.03765 0.00285 0.00005 8 8 6 4 -0.15805 -0.01175 -0.00021 8 8 6 5 0.12451 0.00924 0.00017 8 8 6 6 0.07663 0.00545 0.00010 8 8 7 2 -0.70214 -0.04947 -0.00089 8 8 7 3 -0.38037 -0.02678 -0.00048 8 8 7 4 2.63896 0.18220 0.00328 8 8 7 5 -2.28614 -0.15756 -0.00283 8 8 7 6 -0.14632 -0.00967 -0.00017 8 8 7 7 0.28913 0.01775 0.00032 8 8 8 1 -5.47758 -0.31360 -0.00564 8 8 8 2 0.17406 0.00990 0.00018 8 8 8 3 0.14260 0.00810 0.00015 8 8 8 4 0.55967 0.03119 0.00056 8 8 8 5 -0.33336 -0.01855 -0.00033 8 8 8 7 0.05240 0.00260 0.00005 8 8 8 8 -3.94529 -0.15779 -0.00284 9 1 1 1 0.35071 0.04109 0.00074 9 2 1 1 -6.90078 -0.80320 -0.01445 9 2 2 1 -1.06319 -0.12293 -0.00221 9 2 2 2 7.63135 0.87656 0.01577 9 3 1 1 -3.46880 -0.40349 -0.00726 9 3 2 2 0.78490 0.09010 0.00162 9 3 3 1 -0.45016 -0.05198 -0.00094 9 3 3 2 5.91335 0.67837 0.01220 9 3 3 3 -7.84923 -0.89989 -0.01619 9 4 1 1 -3.38996 -0.38664 -0.00695 9 4 2 2 0.12447 0.01401 0.00025 9 4 3 3 0.76969 0.08652 0.00156 9 4 4 1 0.38888 0.04318 0.00078 9 4 4 2 -5.45397 -0.60155 -0.01082 9 4 4 3 2.27622 0.25090 0.00451 9 4 4 4 11.95098 1.29166 0.02323 9 5 1 1 3.21856 0.36644 0.00659 9 5 2 2 -0.12053 -0.01354 -0.00024 9 5 3 3 0.87956 0.09870 0.00178 9 5 4 4 1.70329 0.18376 0.00331 9 5 5 1 0.28143 0.03114 0.00056 9 5 5 2 -5.29748 -0.58221 -0.01047 9 5 5 3 4.70564 0.51684 0.00930 9 5 5 4 13.82749 1.48917 0.02678 9 5 5 5 6.61828 0.71150 0.01280 9 6 1 1 -0.02971 -0.00324 -0.00006 9 6 3 3 0.02309 0.00248 0.00004 9 6 4 4 0.04369 0.00452 0.00008 9 6 5 5 0.04900 0.00505 0.00009 9 6 6 2 0.05980 0.00604 0.00011 9 6 6 5 0.03962 0.00392 0.00007 9 6 6 6 -0.10677 -0.01012 -0.00018 9 7 1 1 0.15437 0.01565 0.00028 9 7 3 3 -0.17585 -0.01757 -0.00032 9 7 4 4 -1.87205 -0.17987 -0.00324 9 7 5 5 -1.85506 -0.17761 -0.00319 9 7 7 2 0.09271 0.00808 0.00015 9 7 7 4 -0.72301 -0.06176 -0.00111 9 7 7 5 0.09935 0.00847 0.00015 9 7 7 6 0.28572 0.02336 0.00042 9 7 7 7 -14.85133 -1.12776 -0.02028 9 8 1 1 7.07617 0.57916 0.01042 9 8 2 2 0.39249 0.03170 0.00057 9 8 3 3 -7.39783 -0.59677 -0.01073 9 8 4 4 0.60380 0.04683 0.00084 9 8 8 1 0.49137 0.02809 0.00051 9 8 8 2 -3.17900 -0.18056 -0.00325 9 8 8 3 -1.61471 -0.09165 -0.00165 9 8 8 4 -4.76623 -0.26527 -0.00477 9 8 8 5 4.01634 0.22313 0.00401 9 8 8 7 -0.14469 -0.00716 -0.00013 9 8 8 8 0.23639 0.00944 0.00017 9 9 1 1 -65.74548 -5.37363 -0.09665 9 9 2 1 1.73212 0.14064 0.00253 9 9 2 2 -51.60689 -4.16259 -0.07487 9 9 3 1 0.80853 0.06561 0.00118 9 9 3 2 1.84370 0.14862 0.00267 9 9 3 3 -54.08776 -4.35722 -0.07837 9 9 4 1 -0.02790 -0.00222 -0.00004 9 9 4 2 -1.71917 -0.13588 -0.00244 9 9 4 3 0.71181 0.05623 0.00101 9 9 4 4 -22.28856 -1.72629 -0.03105 9 9 5 1 -0.49372 -0.03921 -0.00071 9 9 5 2 0.42041 0.03317 0.00060 9 9 5 3 3.46335 0.27308 0.00491 9 9 5 4 -0.78944 -0.06104 -0.00110 9 9 5 5 -22.31004 -1.72182 -0.03097 9 9 6 3 0.05800 0.00439 0.00008 9 9 6 4 -0.05915 -0.00439 -0.00008 9 9 6 6 0.13684 0.00971 0.00017 9 9 7 2 0.57187 0.04018 0.00072 9 9 7 3 -0.13620 -0.00956 -0.00017 9 9 7 4 0.71813 0.04945 0.00089 9 9 7 5 -0.03459 -0.00238 -0.00004 9 9 7 6 -0.16837 -0.01110 -0.00020 9 9 7 7 1.48649 0.09099 0.00164 9 9 8 1 -1.51905 -0.08673 -0.00156 9 9 8 2 0.35032 0.01987 0.00036 9 9 8 3 -0.53572 -0.03037 -0.00055 9 9 8 4 0.42846 0.02381 0.00043 9 9 8 5 0.03820 0.00212 0.00004 9 9 8 8 0.75239 0.03001 0.00054 9 9 9 1 0.04260 0.00243 0.00004 9 9 9 2 6.10611 0.34586 0.00622 9 9 9 3 -1.34445 -0.07610 -0.00137 9 9 9 4 1.72350 0.09566 0.00172 9 9 9 5 0.08053 0.00446 0.00008 9 9 9 7 0.30565 0.01508 0.00027 9 9 9 8 -0.24475 -0.00975 -0.00018 9 9 9 9 -3.01900 -0.12008 -0.00216 10 1 1 1 -0.84702 -0.09864 -0.00177 10 2 1 1 8.47053 0.97994 0.01763 10 2 2 1 0.50605 0.05816 0.00105 10 2 2 2 -0.61080 -0.06973 -0.00125 10 3 1 1 4.49373 0.51954 0.00934 10 3 2 2 0.19009 0.02169 0.00039 10 3 3 2 -0.35537 -0.04052 -0.00073 10 3 3 3 0.50797 0.05788 0.00104 10 4 1 1 -1.99262 -0.22589 -0.00406 10 4 2 2 -0.19337 -0.02163 -0.00039 10 4 3 3 0.75709 0.08459 0.00152 10 4 4 1 0.25568 0.02822 0.00051 10 4 4 2 -5.24050 -0.57450 -0.01033 10 4 4 3 1.63266 0.17887 0.00322 10 4 4 4 3.47679 0.37350 0.00672 10 5 1 1 1.20845 0.13675 0.00246 10 5 2 2 -0.13407 -0.01497 -0.00027 10 5 3 3 0.79545 0.08872 0.00160 10 5 4 4 0.10341 0.01109 0.00020 10 5 5 1 0.22843 0.02512 0.00045 10 5 5 2 -5.14288 -0.56180 -0.01010 10 5 5 3 3.83675 0.41885 0.00753 10 5 5 4 6.06143 0.64884 0.01167 10 5 5 5 2.57397 0.27504 0.00495 10 6 3 3 0.02752 0.00294 0.00005 10 6 4 4 0.05496 0.00565 0.00010 10 6 5 5 0.06402 0.00656 0.00012 10 6 6 4 0.02998 0.00295 0.00005 10 6 6 6 -0.32978 -0.03106 -0.00056 10 7 1 1 -1.14037 -0.11493 -0.00207 10 7 2 2 -1.18402 -0.11776 -0.00212 10 7 3 3 -1.19606 -0.11881 -0.00214 10 7 4 4 -2.60354 -0.24864 -0.00447 10 7 5 5 -2.52724 -0.24050 -0.00433 10 7 6 6 0.08421 0.00737 0.00013 10 7 7 1 -0.02698 -0.00235 -0.00004 10 7 7 2 0.16399 0.01421 0.00026 10 7 7 3 -0.03620 -0.00313 -0.00006 10 7 7 4 -1.28534 -0.10913 -0.00196 10 7 7 5 0.10388 0.00880 0.00016 10 7 7 6 0.77897 0.06330 0.00114 10 7 7 7 -35.52595 -2.68137 -0.04823 10 8 1 1 -0.03968 -0.00323 -0.00006 10 8 2 2 -2.33440 -0.18741 -0.00337 10 8 3 3 2.64339 0.21195 0.00381 10 8 4 4 -1.47683 -0.11385 -0.00205 10 8 5 5 -1.42186 -0.10922 -0.00196 10 8 8 1 -0.22619 -0.01285 -0.00023 10 8 8 2 -3.62523 -0.20465 -0.00368 10 8 8 3 -1.70892 -0.09641 -0.00173 10 8 8 4 -0.36068 -0.01995 -0.00036 10 8 8 5 0.34487 0.01904 0.00034 10 8 8 7 -0.53562 -0.02634 -0.00047 10 8 8 8 -0.17335 -0.00688 -0.00012 10 9 1 1 20.46844 1.66283 0.02991 10 9 2 2 12.40598 0.99460 0.01789 10 9 3 3 13.48111 1.07944 0.01942 10 9 4 4 -32.69644 -2.51706 -0.04527 10 9 5 5 -31.59010 -2.42325 -0.04359 10 9 6 6 -0.03051 -0.00215 -0.00004 10 9 7 7 0.04309 0.00262 0.00005 10 9 8 8 2.07046 0.08208 0.00148 10 9 9 1 -0.13810 -0.00783 -0.00014 10 9 9 2 -0.37953 -0.02137 -0.00038 10 9 9 3 0.25069 0.01410 0.00025 10 9 9 4 -3.38135 -0.18654 -0.00336 10 9 9 5 0.12150 0.00669 0.00012 10 9 9 7 -0.27066 -0.01327 -0.00024 10 9 9 8 -0.17580 -0.00696 -0.00013 10 9 9 9 0.64935 0.02567 0.00046 10 10 1 1 -57.61798 -4.65244 -0.08368 10 10 2 1 1.26985 0.10186 0.00183 10 10 2 2 -54.59577 -4.35047 -0.07825 10 10 3 1 0.60145 0.04821 0.00087 10 10 3 2 0.46122 0.03673 0.00066 10 10 3 3 -55.52009 -4.41857 -0.07947 10 10 4 1 -0.05801 -0.00456 -0.00008 10 10 4 2 3.18597 0.24878 0.00447 10 10 4 3 -0.03750 -0.00293 -0.00005 10 10 4 4 -53.43061 -4.08831 -0.07353 10 10 5 1 -0.23824 -0.01869 -0.00034 10 10 5 2 -1.37683 -0.10732 -0.00193 10 10 5 3 -2.82109 -0.21975 -0.00395 10 10 5 4 2.10457 0.16075 0.00289 10 10 5 5 -52.20697 -3.98049 -0.07159 10 10 6 2 0.03330 0.00249 0.00004 10 10 6 3 0.05480 0.00409 0.00007 10 10 6 4 -0.13377 -0.00980 -0.00018 10 10 6 6 0.08805 0.00617 0.00011 10 10 7 1 0.03334 0.00233 0.00004 10 10 7 2 -0.27415 -0.01903 -0.00034 10 10 7 4 2.07212 0.14095 0.00254 10 10 7 5 -0.25818 -0.01753 -0.00032 10 10 7 6 -0.20005 -0.01302 -0.00023 10 10 7 7 2.72346 0.16469 0.00296 10 10 8 1 -6.43732 -0.36310 -0.00653 10 10 8 2 -0.10967 -0.00614 -0.00011 10 10 8 3 -0.14531 -0.00814 -0.00015 10 10 8 4 -0.27584 -0.01515 -0.00027 10 10 8 5 -0.40954 -0.02245 -0.00040 10 10 8 8 1.34541 0.05301 0.00095 10 10 9 1 0.11073 0.00624 0.00011 10 10 9 2 4.41194 0.24688 0.00444 10 10 9 3 -0.76596 -0.04283 -0.00077 10 10 9 4 -4.37427 -0.23985 -0.00431 10 10 9 5 0.65839 0.03604 0.00065 10 10 9 7 -0.11976 -0.00584 -0.00011 10 10 9 8 -0.14298 -0.00563 -0.00010 10 10 9 9 -0.42951 -0.01688 -0.00030 10 10 10 1 0.39096 0.02189 0.00039 10 10 10 2 -5.63202 -0.31324 -0.00563 10 10 10 3 1.25060 0.06951 0.00125 10 10 10 4 -5.13619 -0.27993 -0.00503 10 10 10 5 0.99178 0.05396 0.00097 10 10 10 7 -0.85492 -0.04142 -0.00075 10 10 10 8 0.19878 0.00777 0.00014 10 10 10 9 2.16317 0.08448 0.00152 10 10 10 10 13.43628 0.52159 0.00938 11 1 1 1 -3.32666 -0.38699 -0.00696 11 2 1 1 6.65789 0.76941 0.01384 11 2 2 1 -1.81261 -0.20809 -0.00374 11 2 2 2 -2.96960 -0.33867 -0.00609 11 3 1 1 3.41247 0.39411 0.00709 11 3 2 2 -4.64188 -0.52905 -0.00952 11 3 3 1 -1.01311 -0.11616 -0.00209 11 3 3 2 4.11574 0.46879 0.00843 11 3 3 3 -10.07923 -1.14732 -0.02064 11 4 1 1 2.66751 0.30208 0.00543 11 4 2 2 -0.06454 -0.00721 -0.00013 11 4 3 3 0.88361 0.09862 0.00177 11 4 4 1 0.44560 0.04912 0.00088 11 4 4 2 0.02896 0.00317 0.00006 11 4 4 3 9.06162 0.99171 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41 25 25 149.00843 0.22523 0.00405 42 41 26 26 142.63653 0.21533 0.00387 42 41 27 27 88.19353 0.13145 0.00236 42 41 28 28 193.71537 0.27641 0.00497 42 41 29 29 -58.06755 -0.04285 -0.00077 42 41 30 30 -46.97763 -0.03412 -0.00061 42 41 31 31 -33.21296 -0.02408 -0.00043 42 41 32 32 -47.37347 -0.03349 -0.00060 42 41 33 33 18.67321 0.01190 0.00021 42 41 34 34 -88.54856 -0.04853 -0.00087 42 41 35 35 -47.25192 -0.02481 -0.00045 42 41 37 37 587.61655 0.16216 0.00292 42 41 38 38 -21.65838 -0.00458 -0.00008 42 41 39 39 -589.25928 -0.07612 -0.00137 42 41 40 40 -638.56104 -0.07500 -0.00135 42 41 41 26 -12.54798 -0.00211 -0.00004 42 41 41 32 24.10785 0.00278 0.00005 42 41 41 33 -23.26675 -0.00255 -0.00005 42 41 41 34 116.72227 0.01184 0.00021 42 41 41 36 -90.73093 -0.00892 -0.00016 42 41 41 37 363.14475 0.02615 0.00047 42 41 41 38 -198.87612 -0.01254 -0.00023 42 41 41 41 70580.56453 1.32605 0.02385 42 42 1 1 -122.72661 -0.13440 -0.00242 42 42 2 1 66.37550 0.07221 0.00130 42 42 2 2 -138.99710 -0.15022 -0.00270 42 42 3 1 30.46524 0.03312 0.00060 42 42 3 2 50.36187 0.05439 0.00098 42 42 3 3 -212.70750 -0.22959 -0.00413 42 42 4 1 9.40044 0.01002 0.00018 42 42 4 2 9.30494 0.00985 0.00018 42 42 4 4 -243.56526 -0.25276 -0.00455 42 42 5 1 -8.46297 -0.00901 -0.00016 42 42 5 2 -8.12309 -0.00859 -0.00015 42 42 5 3 -7.80459 -0.00825 -0.00015 42 42 5 4 -29.17141 -0.03022 -0.00054 42 42 5 5 -255.53612 -0.26424 -0.00475 42 42 6 1 -7.38531 -0.00754 -0.00014 42 42 6 3 -8.28698 -0.00839 -0.00015 42 42 6 4 19.17029 0.01904 0.00034 42 42 6 6 -13709.35768 -13.03388 -0.23443 42 42 7 4 12.61472 0.01164 0.00021 42 42 7 6 -297.93569 -0.26309 -0.00473 42 42 7 7 -126.10029 -0.10342 -0.00186 42 42 8 1 -4.13381 -0.00316 -0.00006 42 42 8 2 8.84141 0.00672 0.00012 42 42 8 3 9.08079 0.00690 0.00012 42 42 8 5 -5.63158 -0.00419 -0.00008 42 42 8 8 32.91575 0.01759 0.00032 42 42 9 2 12.93595 0.00982 0.00018 42 42 9 3 8.62952 0.00654 0.00012 42 42 9 4 -3.53106 -0.00263 -0.00005 42 42 9 7 3.74463 0.00248 0.00004 42 42 9 8 -25.08643 -0.01339 -0.00024 42 42 9 9 59.46551 0.03169 0.00057 42 42 10 1 4.89721 0.00372 0.00007 42 42 10 2 2.78899 0.00210 0.00004 42 42 10 3 -6.04420 -0.00456 -0.00008 42 42 10 4 15.42406 0.01140 0.00021 42 42 10 6 9.60218 0.00679 0.00012 42 42 10 7 13.18266 0.00866 0.00016 42 42 10 8 -25.68092 -0.01362 -0.00025 42 42 10 9 16.97685 0.00899 0.00016 42 42 10 10 43.14827 0.02272 0.00041 42 42 11 1 5.01149 0.00380 0.00007 42 42 11 2 -15.03133 -0.01133 -0.00020 42 42 11 3 -4.64643 -0.00350 -0.00006 42 42 11 5 -12.68863 -0.00935 -0.00017 42 42 11 6 -17.88345 -0.01264 -0.00023 42 42 11 7 5.43666 0.00357 0.00006 42 42 11 8 26.16384 0.01386 0.00025 42 42 11 9 13.92040 0.00737 0.00013 42 42 11 11 57.78804 0.03036 0.00055 42 42 12 1 9.62366 0.00721 0.00013 42 42 12 2 -7.03233 -0.00523 -0.00009 42 42 12 3 2.99440 0.00223 0.00004 42 42 12 4 -3.98566 -0.00291 -0.00005 42 42 12 6 7.29177 0.00509 0.00009 42 42 12 8 -6.38206 -0.00334 -0.00006 42 42 12 9 4.52705 0.00236 0.00004 42 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-0.00005 42 42 15 15 67.52164 0.02912 0.00052 42 42 16 3 -5.99316 -0.00392 -0.00007 42 42 16 4 4.50892 0.00289 0.00005 42 42 16 5 -9.57368 -0.00613 -0.00011 42 42 16 6 -11.87320 -0.00729 -0.00013 42 42 16 7 26.85051 0.01531 0.00028 42 42 16 8 11.58905 0.00533 0.00010 42 42 16 9 27.45983 0.01262 0.00023 42 42 16 10 18.99563 0.00868 0.00016 42 42 16 11 37.22339 0.01699 0.00031 42 42 16 12 -33.43395 -0.01506 -0.00027 42 42 16 14 -17.13160 -0.00716 -0.00013 42 42 16 15 9.93032 0.00411 0.00007 42 42 16 16 110.40276 0.04377 0.00079 42 42 17 1 3.42014 0.00218 0.00004 42 42 17 2 6.89843 0.00438 0.00008 42 42 17 4 6.72748 0.00418 0.00008 42 42 17 5 7.98692 0.00496 0.00009 42 42 17 7 3.98440 0.00220 0.00004 42 42 17 8 7.63257 0.00340 0.00006 42 42 17 9 -9.42332 -0.00420 -0.00008 42 42 17 10 -8.42646 -0.00373 -0.00007 42 42 17 11 -9.94764 -0.00440 -0.00008 42 42 17 13 32.26956 0.01338 0.00024 42 42 17 15 -15.97486 -0.00640 -0.00012 42 42 17 16 14.72659 0.00566 0.00010 42 42 17 17 -11.88055 -0.00442 -0.00008 42 42 18 4 -7.39152 -0.00407 -0.00007 42 42 18 7 13.87776 0.00680 0.00012 42 42 18 9 13.75013 0.00543 0.00010 42 42 18 10 -11.43127 -0.00449 -0.00008 42 42 18 13 7.28894 0.00268 0.00005 42 42 18 15 -48.29614 -0.01716 -0.00031 42 42 18 17 -16.73409 -0.00552 -0.00010 42 42 18 18 -39.19063 -0.01147 -0.00021 42 42 19 1 -12.64617 -0.00520 -0.00009 42 42 19 7 -10.62370 -0.00378 -0.00007 42 42 19 8 25.81430 0.00741 0.00013 42 42 19 11 -14.63958 -0.00417 -0.00007 42 42 19 13 -32.06445 -0.00856 -0.00015 42 42 19 14 -199.57567 -0.05207 -0.00094 42 42 19 15 -9.05317 -0.00234 -0.00004 42 42 19 16 -18.05450 -0.00447 -0.00008 42 42 19 19 81.29863 0.01255 0.00023 42 42 20 2 6.39019 0.00246 0.00004 42 42 20 6 -6.09907 -0.00220 -0.00004 42 42 20 7 -18.82491 -0.00632 -0.00011 42 42 20 9 22.52772 0.00609 0.00011 42 42 20 10 19.42814 0.00522 0.00009 42 42 20 11 12.77251 0.00343 0.00006 42 42 20 12 -20.34191 -0.00539 -0.00010 42 42 20 13 -8.77669 -0.00221 -0.00004 42 42 20 14 46.78406 0.01152 0.00021 42 42 20 15 64.70522 0.01575 0.00028 42 42 20 16 8.84344 0.00206 0.00004 42 42 20 17 -13.41257 -0.00303 -0.00005 42 42 20 18 25.20269 0.00505 0.00009 42 42 20 19 -17.14881 -0.00250 -0.00004 42 42 20 20 109.96526 0.01510 0.00027 42 42 21 5 7.76983 0.00269 0.00005 42 42 21 7 94.21835 0.02902 0.00052 42 42 21 9 -12.57979 -0.00312 -0.00006 42 42 21 10 -29.12284 -0.00719 -0.00013 42 42 21 11 13.16742 0.00325 0.00006 42 42 21 12 -27.15281 -0.00661 -0.00012 42 42 21 13 230.32507 0.05321 0.00096 42 42 21 14 2584.92373 0.58392 0.01050 42 42 21 15 36.98543 0.00826 0.00015 42 42 21 16 259.30172 0.05553 0.00100 42 42 21 17 52.69974 0.01094 0.00020 42 42 21 18 18.49116 0.00340 0.00006 42 42 21 19 -630.79340 -0.08429 -0.00152 42 42 21 20 126.65029 0.01596 0.00029 42 42 21 21 7384.19125 0.85421 0.01536 42 42 22 1 -8.46202 -0.00271 -0.00005 42 42 22 8 14.93710 0.00334 0.00006 42 42 22 9 -18.30335 -0.00408 -0.00007 42 42 22 11 15.66843 0.00347 0.00006 42 42 22 12 -24.15750 -0.00528 -0.00009 42 42 22 13 30.20195 0.00627 0.00011 42 42 22 14 145.93058 0.02961 0.00053 42 42 22 15 -82.16635 -0.01649 -0.00030 42 42 22 16 109.22429 0.02101 0.00038 42 42 22 18 25.12279 0.00415 0.00007 42 42 22 20 -102.48194 -0.01160 -0.00021 42 42 22 21 388.05247 0.04032 0.00073 42 42 22 22 389.25254 0.03633 0.00065 42 42 23 6 -13.03128 -0.00249 -0.00004 42 42 23 7 -46.98903 -0.00833 -0.00015 42 42 23 15 -16.36096 -0.00210 -0.00004 42 42 24 5 19.96244 0.00229 0.00004 42 42 24 8 50.62656 0.00417 0.00008 42 42 24 13 -182.64534 -0.01398 -0.00025 42 42 24 14 -1693.09035 -0.12670 -0.00228 42 42 24 15 -105.22520 -0.00779 -0.00014 42 42 24 16 -234.18540 -0.01661 -0.00030 42 42 24 19 355.16789 0.01572 0.00028 42 42 24 20 -102.46174 -0.00428 -0.00008 42 42 24 21 -4035.13730 -0.15464 -0.00278 42 42 24 22 -110.58378 -0.00381 -0.00007 42 42 24 24 2495.36369 0.03168 0.00057 42 42 25 25 -181.12229 -0.19831 -0.00357 42 42 26 25 -55.03915 -0.06022 -0.00108 42 42 26 26 -174.92306 -0.19128 -0.00344 42 42 27 25 49.88229 0.05423 0.00098 42 42 27 26 -52.95414 -0.05754 -0.00103 42 42 27 27 -113.23422 -0.12225 -0.00220 42 42 28 25 11.87674 0.01263 0.00023 42 42 28 26 -11.32910 -0.01204 -0.00022 42 42 28 27 18.78792 0.01985 0.00036 42 42 28 28 -221.63062 -0.22908 -0.00412 42 42 29 25 4.44993 0.00340 0.00006 42 42 29 26 9.37408 0.00717 0.00013 42 42 29 27 6.03878 0.00459 0.00008 42 42 29 29 71.70702 0.03833 0.00069 42 42 30 25 9.73241 0.00739 0.00013 42 42 30 27 -9.07960 -0.00684 -0.00012 42 42 30 29 35.92013 0.01905 0.00034 42 42 30 30 55.01056 0.02895 0.00052 42 42 31 25 -3.31831 -0.00252 -0.00005 42 42 31 26 2.85945 0.00217 0.00004 42 42 31 27 20.00710 0.01506 0.00027 42 42 31 28 -12.75388 -0.00940 -0.00017 42 42 31 29 -21.30219 -0.01129 -0.00020 42 42 31 30 26.11222 0.01373 0.00025 42 42 31 31 50.78316 0.02667 0.00048 42 42 32 25 -5.06413 -0.00379 -0.00007 42 42 32 26 6.38778 0.00478 0.00009 42 42 32 27 5.98477 0.00445 0.00008 42 42 32 28 5.77391 0.00420 0.00008 42 42 32 29 28.21215 0.01476 0.00027 42 42 32 30 -29.76829 -0.01545 -0.00028 42 42 32 31 -9.57302 -0.00496 -0.00009 42 42 32 32 42.57117 0.02180 0.00039 42 42 33 25 7.91214 0.00562 0.00010 42 42 33 27 6.20528 0.00438 0.00008 42 42 33 28 -6.73709 -0.00465 -0.00008 42 42 33 29 -10.47163 -0.00520 -0.00009 42 42 33 30 -12.40093 -0.00611 -0.00011 42 42 33 32 12.99397 0.00632 0.00011 42 42 34 25 4.51454 0.00298 0.00005 42 42 34 27 6.19979 0.00406 0.00007 42 42 34 28 -15.30918 -0.00981 -0.00018 42 42 34 33 -7.25574 -0.00311 -0.00006 42 42 34 34 104.83832 0.04162 0.00075 42 42 35 27 -6.42641 -0.00412 -0.00007 42 42 35 28 -4.41434 -0.00277 -0.00005 42 42 35 29 -5.98415 -0.00270 -0.00005 42 42 35 30 14.49336 0.00648 0.00012 42 42 35 33 24.14044 0.01011 0.00018 42 42 35 34 20.56728 0.00799 0.00014 42 42 35 35 48.24236 0.01835 0.00033 42 42 36 25 5.51741 0.00352 0.00006 42 42 36 28 8.58930 0.00533 0.00010 42 42 36 29 9.72343 0.00434 0.00008 42 42 36 30 -8.38792 -0.00371 -0.00007 42 42 36 32 -15.04026 -0.00657 -0.00012 42 42 36 33 71.80807 0.02978 0.00054 42 42 36 34 -7.68293 -0.00295 -0.00005 42 42 36 35 15.09307 0.00568 0.00010 42 42 37 27 -6.04633 -0.00281 -0.00005 42 42 37 28 -14.94210 -0.00679 -0.00012 42 42 37 31 7.36557 0.00239 0.00004 42 42 37 32 12.74957 0.00408 0.00007 42 42 37 34 -19.68778 -0.00555 -0.00010 42 42 37 37 1463.41626 0.29253 0.00526 42 42 38 25 -14.33814 -0.00587 -0.00011 42 42 38 28 7.99487 0.00318 0.00006 42 42 38 29 23.83492 0.00682 0.00012 42 42 38 31 -19.61417 -0.00556 -0.00010 42 42 38 33 -21.40492 -0.00569 -0.00010 42 42 38 35 -17.34459 -0.00419 -0.00008 42 42 38 36 -13.55920 -0.00324 -0.00006 42 42 38 37 -222.43953 -0.03892 -0.00070 42 42 38 38 94.01530 0.01440 0.00026 42 42 39 25 8.18631 0.00262 0.00005 42 42 39 29 -21.44968 -0.00480 -0.00009 42 42 39 31 22.35007 0.00495 0.00009 42 42 39 33 -27.80867 -0.00578 -0.00010 42 42 39 34 56.79520 0.01095 0.00020 42 42 39 35 -40.40040 -0.00762 -0.00014 42 42 39 36 -49.10422 -0.00917 -0.00016 42 42 39 38 -75.26938 -0.00901 -0.00016 42 42 39 39 656.12640 0.06139 0.00110 42 42 40 26 15.54923 0.00474 0.00009 42 42 40 29 -15.45831 -0.00330 -0.00006 42 42 40 30 -30.73683 -0.00650 -0.00012 42 42 40 31 -26.62863 -0.00563 -0.00010 42 42 40 33 -31.34407 -0.00621 -0.00011 42 42 40 34 -104.88158 -0.01927 -0.00035 42 42 40 35 -34.32787 -0.00617 -0.00011 42 42 40 38 -29.52733 -0.00337 -0.00006 42 42 40 39 351.55803 0.03137 0.00056 42 42 40 40 667.32294 0.05677 0.00102 42 42 41 29 80.38884 0.00686 0.00012 42 42 41 31 30.16522 0.00255 0.00005 42 42 41 32 -42.54804 -0.00355 -0.00006 42 42 41 34 -135.13981 -0.00993 -0.00018 42 42 41 36 46.40639 0.00330 0.00006 42 42 41 37 -266.47507 -0.01390 -0.00025 42 42 41 38 -91.93495 -0.00420 -0.00008 42 42 41 39 -1119.25240 -0.03994 -0.00072 42 42 41 40 -201.51725 -0.00686 -0.00012 42 42 41 41 121445.04885 1.65275 0.02973 42 42 42 32 67.50117 0.00408 0.00007 42 42 42 33 -57.43007 -0.00330 -0.00006 42 42 42 34 192.74549 0.01026 0.00018 42 42 42 36 -126.54135 -0.00653 -0.00012 42 42 42 37 -1862.52943 -0.07037 -0.00127 42 42 42 38 -77.90528 -0.00258 -0.00005 42 42 42 39 -635.24993 -0.01642 -0.00030 42 42 42 40 -109.47420 -0.00270 -0.00005 42 42 42 41 205716.84004 2.02792 0.03647 42 42 42 42 354669.34393 2.53254 0.04555 Num. of 4th derivatives larger than 0.371D-04: 15128 over 148995 ================================================== Input for POLYMODE ================================================== ***************** cut here for POLYMODE input ***************** 42, 1, 42,***,***, 0,***, 5, 0 SCF-CI Input generated by DiNa 2, 2, 0.134088D-07 / 3, 3, 0.154064D-07 / 4, 4, 0.122223D-06 / 5, 5, 0.602062D-06 / 6, 6, 0.724784D-06 / 7, 7, 0.728276D-06 / 8, 8, 0.111318D-05 / 9, 9, 0.156899D-05 / 10,10, 0.195197D-05 / 11,11, 0.198159D-05 / 12,12, 0.332392D-05 / 13,13, 0.712121D-05 / 14,14, 0.115313D-04 / 15,15, 0.115428D-04 / 16,16, 0.120309D-04 / 17,17, 0.130752D-04 / 18,18, 0.131089D-04 / 19,19, 0.154701D-04 / 20,20, 0.161865D-04 / 21,21, 0.177103D-04 / 22,22, 0.177244D-04 / 23,23, 0.218060D-04 / 24,24, 0.218177D-04 / 25,25, 0.229399D-04 / 26,26, 0.229597D-04 / 27,27, 0.230306D-04 / 28,28, 0.230582D-04 / 29,29, 0.236256D-04 / 30,30, 0.237555D-04 / 31,31, 0.237708D-04 / 32,32, 0.559556D-04 / 33,33, 0.751896D-04 / 34,34, 0.888676D-04 / 35,35, 0.889499D-04 / 36,36, 0.895853D-04 / 37,37, 0.969154D-04 / 38,38, 0.969618D-04 / 39,39, 0.971590D-04 / 40,40, 0.994708D-04 / 41,41, 0.997186D-04 / 42,42, 0.997643D-04 / 4, 4, 4, -.375688D-09 / 4, 5, 5, 0.561547D-09 / 4, 6, 6, 0.920313D-09 / 6, 6, 6, 0.721654D-09 / 4, 7, 7, 0.931451D-09 / 6, 7, 7, -.209813D-08 / 1, 1, 8, 0.104932D-08 / 2, 2, 8, -.282789D-09 / 1, 3, 8, -.726623D-09 / 3, 3, 8, -.107792D-08 / 2, 4, 8, -.686875D-09 / 5, 7, 8, -.753909D-09 / 2, 8, 8, -.315409D-09 / 4, 8, 8, -.385957D-08 / 6, 8, 8, 0.260254D-09 / 8, 8, 8, -.125335D-08 / 2, 2, 9, 0.412879D-09 / 3, 3, 9, 0.250588D-09 / 4, 4, 9, -.132383D-08 / 5, 5, 9, -.950138D-09 / 6, 6, 9, -.621304D-08 / 7, 7, 9, -.637435D-08 / 6, 8, 9, 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2,23,26,26, 0.996889D-10 / 4,23,26,26, 0.850446D-11 / 6,23,26,26, -.612708D-10 / 8,23,26,26, 0.279455D-10 / 9,23,26,26, -.116869D-09 / 11,23,26,26, 0.460890D-10 / 13,23,26,26, 0.238859D-10 / 14,23,26,26, 0.605871D-10 / 17,23,26,26, -.243938D-09 / 19,23,26,26, -.465740D-10 / 20,23,26,26, 0.145856D-10 / 21,23,26,26, -.557336D-10 / 23,23,26,26, 0.337979D-10 / 5,24,26,26, 0.435254D-10 / 7,24,26,26, 0.106187D-09 / 10,24,26,26, -.113296D-10 / 15,24,26,26, 0.383849D-10 / 16,24,26,26, 0.101361D-10 / 18,24,26,26, -.100094D-09 / 22,24,26,26, 0.148036D-10 / 24,24,26,26, 0.121190D-10 / 1,25,26,26, 0.308351D-10 / 3,25,26,26, -.318677D-10 / 5,25,26,26, 0.751502D-10 / 10,25,26,26, -.102994D-10 / 12,25,26,26, 0.192860D-10 / 15,25,26,26, -.445175D-10 / 18,25,26,26, 0.233796D-09 / 22,25,26,26, 0.156034D-10 / 24,25,26,26, 0.146409D-09 / 25,25,26,26, 0.236565D-10 / 2,26,26,26, -.400184D-10 / 6,26,26,26, 0.794014D-11 / 8,26,26,26, -.108034D-10 / 9,26,26,26, 0.410520D-10 / 11,26,26,26, 0.328197D-11 / 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0.124677D-10 / 13,13,27,27, -.270225D-10 / 2,14,27,27, 0.246439D-09 / 6,14,27,27, 0.671961D-09 / 8,14,27,27, 0.698236D-11 / 9,14,27,27, 0.673321D-11 / 11,14,27,27, 0.697019D-11 / 13,14,27,27, 0.559792D-11 / 14,14,27,27, 0.105404D-09 / 1,15,27,27, -.161480D-09 / 3,15,27,27, 0.186330D-09 / 5,15,27,27, -.176421D-10 / 7,15,27,27, -.649027D-09 / 12,15,27,27, -.222468D-10 / 15,15,27,27, 0.103677D-09 / 3,16,27,27, -.103654D-10 / 5,16,27,27, -.110246D-08 / 7,16,27,27, 0.474822D-10 / 16,16,27,27, 0.291572D-09 / 2,17,27,27, -.137588D-09 / 6,17,27,27, 0.600024D-10 / 8,17,27,27, -.407221D-10 / 11,17,27,27, -.671617D-11 / 14,17,27,27, -.512030D-10 / 17,17,27,27, 0.237134D-09 / 1,18,27,27, 0.719088D-10 / 3,18,27,27, -.852498D-10 / 5,18,27,27, 0.352920D-10 / 7,18,27,27, -.127598D-09 / 10,18,27,27, -.109848D-10 / 12,18,27,27, 0.397488D-10 / 15,18,27,27, -.405331D-10 / 16,18,27,27, -.135437D-10 / 18,18,27,27, 0.240630D-09 / 2,19,27,27, 0.789734D-11 / 4,19,27,27, -.258170D-10 / 6,19,27,27, 0.321486D-10 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30,43,14, -.159087D+00 / 30,43,17, 0.169576D-01 / 30,43,19, -.557183D-01 / 30,43,20, 0.184743D-01 / 30,43,21, -.162502D+00 / 30,43,23, 0.223536D-01 / 30,43,26, 0.163895D+00 / 30,43,28, 0.152495D+00 / 30,43,29, -.186182D+00 / 31,43, 1, 0.185097D-01 / 31,43, 3, -.398992D-01 / 31,43, 5, 0.263683D+00 / 31,43, 7, 0.135558D+00 / 31,43,10, -.125432D+00 / 31,43,12, -.119914D-01 / 31,43,15, 0.168483D+00 / 31,43,16, 0.297309D+00 / 31,43,18, -.415366D-02 / 31,43,22, 0.168316D+00 / 31,43,24, -.337984D-01 / 31,43,25, -.160342D+00 / 31,43,27, -.573973D-01 / 32,43, 2, -.169903D+00 / 32,43, 4, 0.138130D-02 / 32,43, 6, 0.726068D-02 / 32,43, 8, 0.594871D+00 / 32,43, 9, 0.127426D-01 / 32,43,11, -.480191D-01 / 32,43,13, -.526843D-02 / 32,43,14, -.187159D-01 / 32,43,17, -.350340D-01 / 32,43,19, -.113901D-01 / 32,43,20, -.773454D+00 / 32,43,21, -.823556D-01 / 32,43,23, 0.165105D-01 / 32,43,26, -.304509D-01 / 32,43,28, 0.663451D-02 / 32,43,30, 0.122886D-01 / 33,43, 2, -.140525D+00 / 33,43, 4, -.129137D-02 / 33,43, 6, 0.380894D-01 / 33,43, 8, 0.760767D+00 / 33,43, 9, 0.128035D-01 / 33,43,11, -.755922D-01 / 33,43,13, 0.556701D-02 / 33,43,14, 0.112078D-01 / 33,43,17, 0.562639D-01 / 33,43,19, 0.945506D-02 / 33,43,20, 0.618207D+00 / 33,43,21, 0.581863D-01 / 33,43,23, -.714022D-02 / 33,43,26, 0.796243D-02 / 33,43,28, -.512361D-02 / 33,43,29, -.137125D-02 / 33,43,30, -.280062D-02 / 33,43,32, 0.121963D-01 / 34,43, 1, -.100192D-01 / 34,43, 3, 0.100974D-01 / 34,43, 5, 0.486685D+00 / 34,43, 7, -.397749D+00 / 34,43,10, 0.344371D-02 / 34,43,12, 0.905185D-02 / 34,43,15, 0.507919D-01 / 34,43,16, -.263346D+00 / 34,43,18, 0.382545D+00 / 34,43,22, 0.188689D+00 / 34,43,24, 0.249378D+00 / 34,43,25, -.129969D+00 / 34,43,27, 0.422673D+00 / 34,43,31, -.265930D+00 / 35,43, 2, -.325739D-01 / 35,43, 4, 0.239495D-01 / 35,43, 6, -.413619D+00 / 35,43, 8, 0.216399D-01 / 35,43, 9, -.319037D+00 / 35,43,11, -.124968D-01 / 35,43,13, 0.100594D+00 / 35,43,14, -.740494D-01 / 35,43,17, -.336131D+00 / 35,43,19, -.425732D+00 / 35,43,20, 0.552504D-01 / 35,43,21, -.206834D+00 / 35,43,23, -.222393D+00 / 35,43,26, 0.112629D+00 / 35,43,28, 0.329548D+00 / 35,43,29, 0.255346D+00 / 35,43,30, 0.317548D+00 / 35,43,32, 0.165531D-01 / 36,43, 2, 0.258907D+00 / 36,43, 4, -.114308D-02 / 36,43, 6, 0.368717D+00 / 36,43, 8, 0.579060D-01 / 36,43, 9, -.252806D-01 / 36,43,11, 0.365244D-01 / 36,43,13, 0.899109D-02 / 36,43,14, 0.236138D+00 / 36,43,17, -.553152D+00 / 36,43,19, -.395845D-01 / 36,43,20, -.270891D-01 / 36,43,21, 0.223335D+00 / 36,43,23, -.347202D+00 / 36,43,26, 0.284876D+00 / 36,43,28, 0.255542D-01 / 36,43,29, 0.427819D-01 / 36,43,30, -.369331D+00 / 36,43,35, -.181071D-01 / 37,43, 2, 0.317599D-01 / 37,43, 4, -.684788D-02 / 37,43, 6, 0.205514D+00 / 37,43, 8, -.340700D-02 / 37,43, 9, 0.608354D-01 / 37,43,11, 0.461077D-01 / 37,43,13, -.158160D-01 / 37,43,14, -.571590D-01 / 37,43,17, 0.123613D+00 / 37,43,19, 0.166075D+00 / 37,43,20, -.702778D-02 / 37,43,21, -.443960D-01 / 37,43,23, -.342456D+00 / 37,43,26, 0.104684D+00 / 37,43,28, 0.361551D+00 / 37,43,29, 0.137109D+00 / 37,43,30, 0.273380D+00 / 37,43,32, 0.107707D-01 / 37,43,35, 0.155362D-01 / 37,43,36, 0.273483D-01 / 38,43, 1, -.378373D-01 / 38,43, 3, 0.357369D-01 / 38,43, 5, 0.391592D+00 / 38,43, 7, -.279890D+00 / 38,43,10, 0.612914D-01 / 38,43,12, 0.493981D-02 / 38,43,15, -.586142D-01 / 38,43,16, 0.540389D-01 / 38,43,18, 0.121736D+00 / 38,43,22, -.676366D-01 / 38,43,24, -.291673D+00 / 38,43,25, 0.893622D-01 / 38,43,27, -.503201D+00 / 38,43,31, 0.336193D+00 / 38,43,34, 0.163766D-01 / 39,43, 2, 0.144808D+00 / 39,43, 4, -.199670D-02 / 39,43, 6, 0.405724D+00 / 39,43, 8, 0.198470D-01 / 39,43, 9, 0.167656D-01 / 39,43,11, 0.116679D+00 / 39,43,13, -.392183D-02 / 39,43,14, 0.252133D-01 / 39,43,17, -.176863D+00 / 39,43,19, 0.396369D-01 / 39,43,20, 0.297980D-01 / 39,43,21, -.174942D+00 / 39,43,23, 0.296962D+00 / 39,43,26, -.178508D+00 / 39,43,28, 0.571872D-01 / 39,43,29, 0.121527D-01 / 39,43,30, 0.500352D+00 / 39,43,35, -.137459D-01 / 39,43,36, 0.321667D-02 / 39,43,37, -.245182D-02 / 40,43, 1, 0.117395D-01 / 40,43, 3, -.718458D-02 / 40,43, 5, 0.392279D-01 / 40,43, 7, 0.195949D+00 / 40,43,10, 0.934271D-01 / 40,43,12, 0.747777D-02 / 40,43,15, -.127665D+00 / 40,43,16, -.342185D-01 / 40,43,18, -.332034D+00 / 40,43,22, -.163104D+00 / 40,43,24, 0.122412D+00 / 40,43,25, -.402608D+00 / 40,43,27, -.419032D-01 / 40,43,31, -.341506D+00 / 40,43,34, -.187071D-01 / 40,43,38, 0.193621D-01 / 41,43, 1, 0.555065D-01 / 41,43, 3, -.552258D-01 / 41,43, 5, 0.140576D+00 / 41,43, 7, 0.763473D-01 / 41,43,10, 0.227830D-01 / 41,43,12, 0.154507D-01 / 41,43,15, -.153524D+00 / 41,43,16, -.252582D+00 / 41,43,18, 0.285785D+00 / 41,43,22, -.327600D-01 / 41,43,24, -.989573D-01 / 41,43,25, 0.427021D+00 / 41,43,27, -.241301D+00 / 41,43,31, -.121283D+00 / 41,43,34, 0.151328D-01 / 41,43,38, -.176478D-01 / 41,43,40, 0.218628D-02 / 42,43, 2, 0.748312D-01 / 42,43, 4, -.154064D-01 / 42,43, 6, 0.875910D-01 / 42,43, 8, 0.350626D-02 / 42,43, 9, 0.149257D+00 / 42,43,11, -.436256D-01 / 42,43,13, -.427271D-01 / 42,43,14, 0.170854D+00 / 42,43,17, -.235402D+00 / 42,43,19, 0.377972D+00 / 42,43,20, 0.102459D-01 / 42,43,21, 0.657665D-01 / 42,43,23, 0.820978D-01 / 42,43,26, -.371632D+00 / 42,43,28, 0.114033D+00 / 42,43,29, 0.464485D+00 / 42,43,30, 0.162415D+00 / 42,43,32, 0.553967D-02 / 42,43,35, -.141348D-01 / 42,43,36, 0.188297D-01 / 42,43,37, -.110138D-01 / 42,43,39, -.239066D-01 / ***************** cut here for POLYMODE input ***************** ================================================== Inertia Moments Derivatives w.r.t. Normal Modes ================================================== Units: amu^1/2.Ang Ixx Ixy Iyy Ixz Iyz Izz Q( 1) -0.06278 -0.97391 1.54531 0.00000 0.00000 -1.22671 Q( 2) -4.32433 0.07654 -2.04818 0.00000 0.00000 -2.39110 Q( 3) 0.57132 -0.55731 1.26264 0.00000 0.00000 -0.49255 Q( 4) -1.12260 -0.28241 -4.41090 0.00000 0.00000 -4.41167 Q( 5) 0.07092 -0.05711 0.30276 0.00000 0.00000 0.46988 Q( 6) -2.61938 -0.31211 0.00282 0.00000 0.00000 -2.60954 Q( 7) 0.19126 0.13069 -2.73253 0.00000 0.00000 -2.78451 Q( 8) 0.32988 2.11947 0.24217 0.00000 0.00000 -0.57886 Q( 9) -1.15472 0.01639 0.50945 0.00000 0.00000 0.62129 Q( 10) -0.42637 0.08429 0.81764 0.00000 0.00000 0.79883 Q( 11) -0.31222 -1.87433 -0.99720 0.00000 0.00000 1.33529 Q( 12) 0.11635 0.54261 -1.48235 0.00000 0.00000 1.35632 Q( 13) 0.20775 1.58702 0.25746 0.00000 0.00000 -0.44663 Q( 14) -0.42775 1.10043 0.18176 0.00000 0.00000 0.15427 Q( 15) -2.49208 0.34605 1.00260 0.00000 0.00000 1.02357 Q( 16) 0.29230 2.07370 1.26801 0.00000 0.00000 -1.53467 Q( 17) -0.29853 -1.63041 5.90970 0.00000 0.00000 -5.58887 Q( 18) 17.99469 -0.66489 9.98264 0.00000 0.00000 9.93377 Q( 19) 0.21226 0.80020 7.63302 0.00000 0.00000 -7.54569 Q( 20) 7.57851 -0.40756 5.22475 0.00000 0.00000 5.29602 Q( 21) -0.08803 4.15010 0.77730 0.00000 0.00000 -0.65708 Q( 22) -0.40092 -1.96064 -1.87170 0.00000 0.00000 1.65240 Q( 23) -0.71055 0.18105 33.52957 0.00000 0.00000 33.57423 Q( 24) 1.08031 11.70202 -0.37750 0.00002 0.00000 0.76097 Q( 25) 0.00000 0.00000 0.00000 -1.22698 -1.21391 0.00000 Q( 26) 0.00000 0.00000 0.00000 -0.15075 -0.16002 0.00000 Q( 27) 0.00000 0.00000 0.00000 0.64944 0.73440 0.00000 Q( 28) 0.00000 0.00000 0.00000 -0.08387 0.09310 0.00000 Q( 29) 0.00000 0.00000 0.00000 2.03000 -0.77596 0.00000 Q( 30) 0.00000 0.00000 0.00000 0.01882 0.00416 0.00000 Q( 31) 0.00000 0.00000 0.00000 -1.68177 1.48973 0.00000 Q( 32) 0.00000 0.00000 0.00000 0.81624 1.28165 0.00000 Q( 33) 0.00000 0.00000 0.00000 1.39702 -0.58108 0.00000 Q( 34) 0.00000 0.00000 0.00000 1.70324 -1.75834 0.00000 Q( 35) 0.00000 0.00000 0.00000 -0.00726 -0.01321 0.00000 Q( 36) 0.00000 0.00000 0.00000 -2.62549 -5.36649 0.00000 Q( 37) 0.00000 0.00000 0.00000 -1.32141 -1.05311 0.00000 Q( 38) 0.00000 0.00000 0.00000 0.08432 -7.65346 0.00000 Q( 39) 0.00000 0.00000 0.00000 1.94610 -2.09874 0.00000 Q( 40) 0.00000 0.00000 0.00000 0.02693 -0.06961 0.00000 Q( 41) 0.00000 -0.00002 0.00000 9.47171 0.41914 0.00000 Q( 42) 0.00000 0.00001 0.00000 -7.70245 1.28030 0.00000 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) 0.00006 0.00002 0.00002 Q( 2) 0.00007 0.00002 0.00002 Q( 3) 0.00007 0.00002 0.00002 Q( 4) -0.00010 0.00014 0.00014 Q( 5) -0.00008 0.00015 0.00015 Q( 6) 0.00012 -0.00002 -0.00001 Q( 7) 0.00073 -0.00195 -0.00191 Q( 8) -0.00053 0.00000 -0.00001 Q( 9) 0.00005 -0.00004 -0.00004 Q( 10) 0.00014 0.00002 0.00002 Q( 11) -0.00003 -0.00001 -0.00001 Q( 12) 0.00055 0.00003 0.00006 Q( 13) 0.00025 0.00008 0.00005 Q( 14) -0.00017 0.00021 0.00021 Q( 15) 0.00025 0.00007 0.00007 Q( 16) 0.00022 -0.00003 -0.00001 Q( 17) 0.00041 0.00006 0.00007 Q( 18) 0.00050 -0.00001 -0.00001 Q( 19) 0.00018 0.00001 -0.00004 Q( 20) 0.00023 0.00005 0.00005 Q( 21) 0.00010 0.00058 0.00062 Q( 22) 0.00040 -0.00015 -0.00017 Q( 23) -0.00002 0.00042 0.00042 Q( 24) -0.00139 -0.00010 0.00003 Q( 25) 0.00004 0.00002 0.00001 Q( 26) 0.00005 0.00002 0.00001 Q( 27) 0.00006 0.00002 0.00003 Q( 28) -0.00018 0.00014 0.00014 Q( 29) -0.00052 -0.00001 0.00000 Q( 30) -0.00009 0.00000 0.00000 Q( 31) -0.00002 -0.00001 -0.00001 Q( 32) 0.00054 0.00007 0.00004 Q( 33) 0.00025 0.00005 0.00008 Q( 34) 0.00022 0.00001 0.00000 Q( 35) 0.00017 0.00004 0.00004 Q( 36) 0.00040 0.00007 0.00007 Q( 37) -0.00062 0.00132 0.00127 Q( 38) 0.00019 -0.00004 0.00001 Q( 39) 0.00039 -0.00017 -0.00015 Q( 40) 0.00023 -0.00011 -0.00011 Q( 41) -0.00078 0.00006 -0.00011 Q( 42) -0.00088 0.00014 -0.00021 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) 1.76429 0.52753 0.53566 Q( 2) 2.03201 0.60474 0.60646 Q( 3) 1.96239 0.73465 0.58288 Q( 4) -3.13427 4.19502 4.11921 Q( 5) -2.40376 4.43963 4.38233 Q( 6) 3.50175 -0.51147 -0.21407 Q( 7) 21.75917 -58.54463 -57.12648 Q( 8) -15.76885 -0.12824 -0.29715 Q( 9) 1.36559 -1.11221 -1.19891 Q( 10) 4.30126 0.52297 0.46595 Q( 11) -0.75704 -0.37242 -0.35772 Q( 12) 16.44967 1.03873 1.86390 Q( 13) 7.56019 2.44000 1.51653 Q( 14) -5.04515 6.16313 6.35715 Q( 15) 7.61592 2.08651 2.08866 Q( 16) 6.70955 -0.92129 -0.40365 Q( 17) 12.41004 1.94461 1.97249 Q( 18) 14.97680 -0.16340 -0.15984 Q( 19) 5.31314 0.17860 -1.12308 Q( 20) 6.89450 1.52981 1.48423 Q( 21) 2.93019 17.33119 18.49801 Q( 22) 11.90404 -4.43583 -4.98010 Q( 23) -0.62318 12.57188 12.58643 Q( 24) -41.75726 -3.09331 0.79886 Q( 25) 1.28020 0.49284 0.41351 Q( 26) 1.56111 0.47989 0.44218 Q( 27) 1.94671 0.65017 0.78062 Q( 28) -5.37495 4.08778 4.10303 Q( 29) -15.52598 -0.25129 0.01200 Q( 30) -2.78873 -0.11132 -0.09403 Q( 31) -0.64974 -0.39600 -0.36049 Q( 32) 16.10530 1.98570 1.16061 Q( 33) 7.38137 1.50955 2.39399 Q( 34) 6.56560 0.40311 -0.09691 Q( 35) 5.01013 1.18933 1.16242 Q( 36) 12.02476 2.23519 2.16727 Q( 37) -18.63140 39.44443 38.05864 Q( 38) 5.81674 -1.19089 0.16003 Q( 39) 11.83545 -5.08326 -4.47470 Q( 40) 7.02546 -3.36545 -3.33312 Q( 41) -23.34116 1.93433 -3.28303 Q( 42) -26.23371 4.25409 -6.28192 ================================================== Quartic Centrifugal Distortion Constants ================================================== NOTE: Values in Cartesian coords. refer to the structure in Eckart orientation. Quartic Centrifugal Distortion Constants Tau Prime -------------------------------------------------- cm^-1 MHz TauP aaaa -0.2888789732D-06 -0.8660373744D-02 TauP bbaa -0.3048717479D-05 -0.9139825069D-01 TauP bbbb -0.1263121145D-06 -0.3786741927D-02 TauP ccaa -0.5894135528D-05 -0.1767017378D+00 TauP ccbb -0.1358526057D-06 -0.4072758659D-02 TauP cccc -0.1250805747D-06 -0.3749821295D-02 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.9966204425 | [2B-A-C]/[A-C] Delta : 0.0016897787 | [B-C]/[A-C] Sigma : 1193.7048472358 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the Asymmetrically reduced Hamiltonian --------------------------------------------------- cm^-1 MHz DELTA J : 0.3142408615D-07 0.9420704028D-03 DELTA K : -0.2134608488D-05 -0.6399395254D-01 DELTA JK : 0.2175404145D-05 0.6521697557D-01 delta J : 0.7697123304D-10 0.2307539515D-05 delta K : -0.1871201491D-05 -0.5609720944D-01 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(A) in cm^-1 B(A) in MHz a 0.161059810 0.161059815 4828.45179 b 0.048486622 0.048483588 1453.50142 c 0.048296076 0.048299105 1447.97073 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.3205885247D-07 0.9611002183D-03 DJK 0.2171595547D-05 0.6510279668D-01 DK -0.2131434656D-05 -0.6389880346D-01 dJ 0.7697123304D-10 0.2307539515D-05 R5 0.1778771137D-06 0.5332621713D-02 R6 0.3173831595D-09 0.9514907750D-05 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.3220786511D-07 0.9655675049D-03 D JK : 0.2170701471D-05 0.6507599296D-01 D K : -0.2130689593D-05 -0.6387646703D-01 d 1 : -0.7697123304D-10 -0.2307539515D-05 d 2 : 0.3918894807D-09 0.1174855107D-04 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(S) in cm^-1 B(S) in MHz a 0.161059810 0.161059811 4828.45167 b 0.048486622 0.048487332 1453.61366 c 0.048296076 0.048295364 1447.85858 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.3157802862D-07 0.9466854818D-03 DJK 0.1461202682D-05 0.4380575438D-01 DK -0.1420560968D-05 -0.4258734643D-01 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.3205885247D-07 0.9611002183D-03 DJK 0.2171595547D-05 0.6510279668D-01 DK -0.2131434656D-05 -0.6389880346D-01 dJ 0.7697123304D-10 0.2307539515D-05 R5 0.1778771137D-06 0.5332621713D-02 R6 0.3173831595D-09 0.9514907750D-05 Rotational Constants (in cm^-1) ------------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 0.1610598 A00= 0.1603265 A0= 0.1603265 Be= 0.0484866 B00= 0.0478980 B0= 0.0478987 Ce= 0.0482961 C00= 0.0478803 C0= 0.0478796 Rotational Constants (in MHz) ----------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 4828.452 A00= 4806.468 A0= 4806.468 Be= 1453.592 B00= 1435.945 B0= 1435.966 Ce= 1447.880 C00= 1435.416 C0= 1435.395 ================================================== Sextic Centrifugal Distortion Constants ================================================== Sextic Distortion Constants --------------------------- in cm-1 in Hz Phi aaa 0.3129458346D-11 0.9381880099D-01 Phi aab -0.4703641472D-10 -0.1410116239D+01 Phi aac 0.1865755055D-09 0.5593392939D+01 Phi abb 0.6370283168D-11 0.1909762849D+00 Phi abc 0.1102496132D-10 0.3305200252D+00 Phi acc 0.2566704585D-10 0.7694786766D+00 Phi bbb -0.5080183726D-13 -0.1523000766D-02 Phi bbc -0.1062660423D-12 -0.3185775804D-02 Phi bcc -0.3973592881D-13 -0.1191253177D-02 Phi ccc -0.4936381806D-13 -0.1479890035D-02 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.9966204425 | [2B-A-C]/[A-C] Delta : 0.0016897787 | [B-C]/[A-C] Sigma : 1193.7048472358 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the A reduced Hamiltonian -------------------------------------- in cm^-1 in Hz Phi J : -0.5008282766D-13 -0.1501445401D-02 Phi K : 0.3857953316D-10 0.1156585308D+01 Phi JK : 0.9043123937D-10 0.2711060353D+01 Phi KJ : -0.1258312314D-09 -0.3772325414D+01 phi j : -0.3595048006D-15 -0.1077768278D-04 phi k : 0.1505653180D-07 0.4513834678D+03 phi jk : -0.3743663511D-10 -0.1122322086D+01 rho : 0.7450632125D-10 mu : 0.5111269016D-12 nu : 0.1357501265D-14 lambda : -0.1407055218D-14 Constants in the S reduced Hamiltonian -------------------------------------- in cm^-1 in Hz H J : -0.4814495846D-13 -0.1443349544D-02 H K : -0.1131537316D-09 -0.3392263534D+01 H JK : 0.2539107010D-10 0.7612051316D+00 H KJ : 0.9094026483D-10 0.2726320553D+01 h 1 : -0.3773603063D-14 -0.1131297738D-03 h 2 : -0.9689345988D-15 -0.2904792850D-04 h 3 : 0.3414098263D-14 0.1023520910D-03 ================================================== Average Coordinates and Mean Square Amplitudes ================================================== NOTE: Temperature is given in K between parentheses For Cartesian and internal coords., units are given between parentheses next to each label Mean Square Amplitudes of Normal Coordinates (in amu.bohr^2) ----------------------------------------------------------- Mode (0) (298.15) (298.15) class. 1 0.019418 0.019418 0.102483 2 0.019677 0.019677 0.105231 3 0.019701 0.019701 0.105495 4 0.020492 0.020492 0.114127 5 0.020565 0.020565 0.114943 6 0.022367 0.022368 0.135978 7 0.025928 0.025929 0.182719 8 0.039794 0.039847 0.430390 9 0.039903 0.039958 0.432756 10 0.040391 0.040452 0.443405 11 0.040477 0.040539 0.445307 12 0.041534 0.041611 0.468868 13 0.046087 0.046256 0.577299 14 0.048208 0.048441 0.631646 15 0.049312 0.049585 0.660898 16 0.053638 0.054117 0.781948 17 0.057116 0.057826 0.886646 18 0.072680 0.075401 1.435729 19 0.137781 0.175865 5.159564 20 0.154841 0.210858 6.516394 21 0.183828 0.279165 9.184646 22 0.227819 0.404475 14.106458 23 0.554776 2.167107 83.651178 24 1.674943 19.362608 762.494655 25 0.019423 0.019423 0.102530 26 0.019447 0.019447 0.102785 27 0.019697 0.019697 0.105445 28 0.020574 0.020574 0.115049 29 0.039781 0.039834 0.430113 30 0.040415 0.040476 0.443937 31 0.040495 0.040557 0.445693 32 0.041523 0.041599 0.468616 33 0.046069 0.046237 0.576838 34 0.053569 0.054044 0.779939 35 0.055917 0.056541 0.849824 36 0.057087 0.057796 0.885758 37 0.106382 0.121215 3.075926 38 0.138822 0.177892 5.237848 39 0.227273 0.402756 14.038826 40 0.249962 0.477517 16.981876 41 1.562586 16.858288 663.628210 42 2.978103 61.108369 ********** Average Normal Coordinates (in amu^1/2.bohr) -------------------------------------------- Mode (0) (298.15) 1 -0.001471 -0.040935 2 0.015402 0.281335 3 -0.003338 -0.074213 4 0.025113 0.495935 5 -0.001525 -0.028529 6 0.471923 8.633090 7 0.024503 0.352888 8 0.000159 -0.005007 9 -0.003496 -0.035981 10 -0.025856 -0.122421 11 0.003108 0.091688 12 0.001160 0.033615 13 -0.001368 -0.061016 14 0.001410 -0.212128 15 -0.013900 -0.131603 16 -0.001089 -0.073667 17 -0.005849 -0.179719 18 0.025584 -0.898938 19 -0.010783 -0.229633 20 0.124138 0.056965 21 -0.000818 -0.751715 22 0.002594 0.002031 23 0.198692 0.538148 24 0.073505 0.095447 25 0.000000 0.000000 26 0.000000 0.000000 27 0.000000 0.000000 28 0.000000 0.000000 29 0.000000 0.000000 30 0.000000 0.000000 31 0.000000 0.000000 32 0.000000 0.000000 33 0.000000 0.000000 34 0.000000 0.000000 35 0.000000 0.000000 36 0.000000 0.000000 37 0.000000 0.000000 38 0.000000 0.000000 39 0.000000 0.000000 40 0.000000 0.000000 41 0.000000 0.000000 42 0.000000 0.000000 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.048988 0.067874 Y(1) (Angs) 0.056630 0.165699 Z(1) (Angs) 0.062661 0.223615 X(2) (Angs) 0.119859 0.390135 Y(2) (Angs) 0.043858 0.089337 Z(2) (Angs) 0.039616 0.081993 X(3) (Angs) 0.233624 0.657545 Y(3) (Angs) 0.130174 0.238170 Z(3) (Angs) 0.125181 0.249288 X(4) (Angs) 0.154508 0.452098 Y(4) (Angs) 0.140258 0.254451 Z(4) (Angs) 0.197442 0.457884 X(5) (Angs) 0.233624 0.657545 Y(5) (Angs) 0.130174 0.238170 Z(5) (Angs) 0.125181 0.249288 X(6) (Angs) 0.128985 0.483197 Y(6) (Angs) 0.037822 0.078798 Z(6) (Angs) 0.040000 0.085332 X(7) (Angs) 0.154200 0.519383 Y(7) (Angs) 0.182815 0.351516 Z(7) (Angs) 0.163918 0.377381 X(8) (Angs) 0.245468 0.806114 Y(8) (Angs) 0.145308 0.251336 Z(8) (Angs) 0.108431 0.238358 X(9) (Angs) 0.237396 0.673234 Y(9) (Angs) 0.093200 0.162613 Z(9) (Angs) 0.143750 0.282679 X(10) (Angs) 0.128984 0.483197 Y(10) (Angs) 0.037822 0.078798 Z(10) (Angs) 0.040000 0.085332 X(11) (Angs) 0.245468 0.806114 Y(11) (Angs) 0.145308 0.251336 Z(11) (Angs) 0.108431 0.238358 X(12) (Angs) 0.154200 0.519383 Y(12) (Angs) 0.182815 0.351516 Z(12) (Angs) 0.163918 0.377381 X(13) (Angs) 0.237396 0.673234 Y(13) (Angs) 0.093200 0.162613 Z(13) (Angs) 0.143750 0.282679 X(14) (Angs) 0.101616 0.141334 Y(14) (Angs) 0.174860 0.281899 Z(14) (Angs) 0.182839 0.324521 X(15) (Angs) 0.054140 0.107215 Y(15) (Angs) 0.038672 0.130820 Z(15) (Angs) 0.044821 0.150973 X(16) (Angs) 0.214275 0.403862 Y(16) (Angs) 0.093492 0.186091 Z(16) (Angs) 0.814007 3.497618 Average Cartesian Coordinates ----------------------------- Label Se = Sz (0) = Sz (298.15) X(1) (Angs) -0.998506 -1.016283 -1.071585 Y(1) (Angs) -0.012034 -0.008294 -0.006499 Z(1) (Angs) 0.000000 0.000000 0.000000 X(2) (Angs) -1.299133 -1.311085 -1.311231 Y(2) (Angs) 1.411827 1.418433 1.372109 Z(2) (Angs) 0.000000 0.000000 0.000000 X(3) (Angs) -0.864135 -0.877817 -0.908485 Y(3) (Angs) 1.879757 1.887407 1.822269 Z(3) (Angs) 0.882462 0.877047 0.792030 X(4) (Angs) -2.381395 -2.384802 -2.255412 Y(4) (Angs) 1.613870 1.629440 1.580246 Z(4) (Angs) 0.000000 0.000000 0.000000 X(5) (Angs) -0.864135 -0.877817 -0.908485 Y(5) (Angs) 1.879757 1.887407 1.822269 Z(5) (Angs) -0.882462 -0.877047 -0.792030 X(6) (Angs) -1.474265 -1.477994 -1.483578 Y(6) (Angs) -0.669982 -0.672439 -0.659109 Z(6) (Angs) 1.207448 1.210372 1.131515 X(7) (Angs) -2.570250 -2.566813 -2.447854 Y(7) (Angs) -0.628660 -0.644078 -0.632876 Z(7) (Angs) 1.305511 1.320827 1.259607 X(8) (Angs) -1.033367 -1.040540 -1.088118 Y(8) (Angs) -0.195371 -0.198427 -0.211269 Z(8) (Angs) 2.083090 2.082755 1.938419 X(9) (Angs) -1.171702 -1.170193 -1.227099 Y(9) (Angs) -1.716502 -1.713718 -1.651505 Z(9) (Angs) 1.200668 1.204482 1.120730 X(10) (Angs) -1.474265 -1.477994 -1.483578 Y(10) (Angs) -0.669982 -0.672439 -0.659109 Z(10) (Angs) -1.207448 -1.210372 -1.131515 X(11) (Angs) -1.033367 -1.040539 -1.088118 Y(11) (Angs) -0.195371 -0.198427 -0.211269 Z(11) (Angs) -2.083090 -2.082755 -1.938419 X(12) (Angs) -2.570250 -2.566813 -2.447854 Y(12) (Angs) -0.628660 -0.644078 -0.632876 Z(12) (Angs) -1.305511 -1.320827 -1.259607 X(13) (Angs) -1.171702 -1.170193 -1.227099 Y(13) (Angs) -1.716502 -1.713718 -1.651505 Z(13) (Angs) -1.200668 -1.204482 -1.120730 X(14) (Angs) 0.984270 1.010414 1.159167 Y(14) (Angs) -0.061931 -0.061292 0.034388 Z(14) (Angs) 0.000000 0.000000 0.000000 X(15) (Angs) 2.352404 2.368338 2.415818 Y(15) (Angs) 0.012652 0.002788 -0.123247 Z(15) (Angs) 0.000000 0.000000 0.000000 X(16) (Angs) 2.498533 2.480251 1.631368 Y(16) (Angs) -1.320205 -1.079512 3.090614 Z(16) (Angs) 0.000000 0.000000 0.000000 Internal coordinates for the Equilibrium structure (Se) Interatomic distances: 1 2 3 4 5 1 N 0.000000 2 C 1.455251 0.000000 3 H 2.091810 1.089460 0.000000 4 H 2.134466 1.100959 1.775250 0.000000 5 H 2.091810 1.089460 1.764924 1.775250 0.000000 6 C 1.455050 2.412991 2.641788 2.738027 3.352782 7 H 2.134237 2.735632 3.062997 2.601723 3.740349 8 H 2.091433 2.644425 2.403395 3.070797 3.623437 9 H 2.092083 3.353249 3.623387 3.741167 4.167386 10 C 1.455050 2.412991 3.352782 2.738027 2.641788 11 H 2.091433 2.644425 3.623437 3.070797 2.403395 12 H 2.134237 2.735632 3.740349 2.601723 3.062997 13 H 2.092083 3.353249 4.167386 3.741167 3.623387 14 H 1.983403 2.717700 2.822321 3.759788 2.822321 15 S 3.351001 3.910424 3.822427 4.997275 3.822427 16 H 3.733710 4.678276 4.725043 5.694075 4.725043 6 7 8 9 10 6 C 0.000000 7 H 1.101139 0.000000 8 H 1.089217 1.776056 0.000000 9 H 1.089401 1.774916 1.763985 0.000000 10 C 2.414896 2.741870 3.353697 2.643061 0.000000 11 H 3.353697 3.745980 4.166180 3.621607 1.089217 12 H 2.741870 2.611023 3.745980 3.069246 1.101139 13 H 2.643061 3.069246 3.621607 2.401336 1.089401 14 H 2.805717 3.828857 2.903090 2.971098 2.805717 15 S 4.070297 5.133046 3.980702 4.104985 4.070297 16 H 4.202837 5.279692 4.251921 3.881917 4.202837 11 12 13 14 15 11 H 0.000000 12 H 1.776056 0.000000 13 H 1.763985 1.774916 0.000000 14 H 2.903090 3.828857 2.971098 0.000000 15 S 3.980702 5.133046 4.104985 1.370166 0.000000 16 H 4.251921 5.279692 3.881917 1.968818 1.340843 16 16 H 0.000000 Interatomic angles: N1-C2-H3=109.7404 N1-C2-H4=112.4967 N1-H3-H4= 66.418 H3-C2-H4=108.281 N1-C2-H5=109.7404 N1-H3-H5= 65.0476 H3-C2-H5=108.1918 N1-H5-H4= 66.418 H4-C2-H5=108.281 H4-H3-H5= 60.1922 C2-N1-C6=112.017 H3-N1-C6= 94.5811 H3-C2-C6= 89.6686 H4-N1-C6= 97.6201 H4-C2-C6= 94.99 H4-H3-C6= 73.6923 H5-N1-C6=141.2629 H5-C2-C6=143.5963 H5-H3-C6= 97.0663 H5-H4-C6= 93.4963 C2-N1-H7= 97.5016 H3-N1-H7= 92.8973 H3-C2-H7= 96.854 H4-N1-H7= 75.105 C2-H4-H7= 85.0191 H3-H4-H7= 86.6579 H5-N1-H7=124.5173 H5-C2-H7=153.182 H5-H4-H7=116.1403 N1-C6-H7=112.4808 C2-C6-H7= 94.843 H3-C6-H7=101.8066 H4-H7-C6= 85.1475 C2-N1-H8= 94.7223 H3-N1-H8= 70.1333 C2-H3-H8= 90.3255 H4-N1-H8= 93.2088 H4-C2-H8=102.1416 H4-H3-H8= 93.3724 H5-N1-H8=120.0352 H5-C2-H8=149.2015 H5-H3-H8=119.9706 N1-C6-H8=109.7389 C2-C6-H8= 89.8263 H3-H8-C6= 90.1788 H4-C6-H8= 97.1907 N1-H8-H7= 66.4058 C2-H8-H7= 73.5265 H3-H8-H7= 93.0301 H4-H7-H8= 86.9387 H7-C6-H8=108.3574 C2-N1-H9=141.2649 H3-N1-H9=120.0016 H4-N1-H9=124.5391 H5-N1-H9=169.8176 N1-C6-H9=109.7799 C2-C6-H9=143.6604 H3-C6-H9=149.571 H4-C6-H9=152.9438 N1-H9-H7= 66.4087 C2-H7-H9= 93.603 H4-H7-H9=116.1961 H7-C6-H9=108.2423 N1-H8-H9= 65.0803 C2-H8-H9= 97.0166 H3-H8-H9=120.0112 H8-C6-H9=108.1295 H7-H9-H8= 60.2462 C2-N1-C10=112.017 H3-N1-C10=141.2629 H3-C2-C10=143.5963 H4-N1-C10= 97.6201 H4-C2-C10= 94.99 H3-H4-C10= 93.4963 H5-N1-C10= 94.5811 H5-C2-C10= 89.6686 H3-H5-C10= 97.0663 H4-H5-C10= 73.6923 C6-N1-C10=112.163 C6-C2-C10= 60.0522 H3-C6-C10= 82.9337 H4-C6-C10= 63.8328 H5-C10-C6= 82.9337 H7-N1-C10= 97.8261 H7-C2-C10= 63.9955 H7-H4-C10= 61.7298 H5-C10-H7= 87.9956 H7-C6-C10= 95.1093 H8-N1-C10=141.392 H8-C2-C10= 82.9415 H8-C6-C10=143.506 H8-H7-C10= 93.385 H9-N1-C10= 94.6333 C2-C10-H9= 82.9569 H4-C10-H9= 88.0748 H5-C10-H9=104.1011 H9-C6-C10= 89.6434 H7-H9-C10= 73.796 H8-H9-C10= 97.0835 C2-N1-H11= 94.7223 H3-N1-H11=120.0352 H3-C2-H11=149.2015 H4-N1-H11= 93.2088 H4-C2-H11=102.1416 H5-N1-H11= 70.1333 C2-H5-H11= 90.3255 H3-H5-H11=119.9706 H4-H5-H11= 93.3724 C6-N1-H11=141.392 C6-C2-H11= 82.9415 H7-N1-H11=124.8658 H7-C2-H11= 88.2403 H8-N1-H11=169.7612 H8-C2-H11=103.9476 H9-N1-H11=119.9221 N1-C10-H11=109.7389 C2-C10-H11= 89.8263 H4-C10-H11= 97.1907 H5-H11-C10= 90.1788 C6-C10-H11=143.506 H7-C10-H11=153.1302 H9-C10-H11=149.1653 C2-N1-H12= 97.5016 H3-N1-H12=124.5173 H3-C2-H12=153.182 H4-N1-H12= 75.105 C2-H4-H12= 85.0191 H3-H4-H12=116.1403 H5-N1-H12= 92.8973 H5-C2-H12= 96.854 H5-H4-H12= 86.6579 C6-N1-H12= 97.8261 C6-C2-H12= 63.9955 H3-C6-H12= 87.9956 C6-H4-H12= 61.7298 H7-N1-H12= 75.425 C2-H12-H7= 61.4957 H7-H4-H12= 60.2366 C6-H7-H12= 84.8907 H8-N1-H12=124.8658 H8-C2-H12= 88.2403 H8-C6-H12=153.1302 H8-H7-H12=115.9644 H9-N1-H12= 93.1358 H9-C6-H12= 96.88 H9-H7-H12= 86.6136 N1-C10-H12=112.4808 C2-C10-H12= 94.843 H4-H12-C10= 85.1475 H5-C10-H12=101.8066 C6-C10-H12= 95.1093 H7-H12-C10= 84.8907 H9-C10-H12=102.1187 N1-H11-H12= 66.4058 C2-H11-H12= 73.5265 H4-H12-H11= 86.9387 H5-H11-H12= 93.0301 C6-H12-H11= 93.385 H7-H12-H11=115.9644 H11-C10-H12=108.3574 C2-N1-H13=141.2649 H3-N1-H13=169.8176 H4-N1-H13=124.5391 H5-N1-H13=120.0016 C6-N1-H13= 94.6333 C2-C6-H13= 82.9569 H3-C6-H13=104.1011 H4-C6-H13= 88.0748 H7-N1-H13= 93.1358 H7-C6-H13=102.1187 H8-N1-H13=119.9221 H8-C6-H13=149.1653 H9-N1-H13= 70.0467 C6-H9-H13= 90.3566 H7-H9-H13= 93.3864 H8-H9-H13=120.0161 N1-C10-H13=109.7799 C2-C10-H13=143.6604 H4-C10-H13=152.9438 H5-C10-H13=149.571 C6-C10-H13= 89.6434 H7-C10-H13= 96.88 H9-H13-C10= 90.3566 N1-H11-H13= 65.0803 C2-H11-H13= 97.0166 H5-H11-H13=120.0112 C6-H13-H11= 97.0835 H9-H13-H11=120.0161 H11-C10-H13=108.1295 N1-H13-H12= 66.4087 C2-H12-H13= 93.603 H4-H12-H13=116.1961 C6-H13-H12= 73.796 H7-H12-H13= 86.6136 H9-H13-H12= 93.3864 H12-C10-H13=108.2423 H11-H13-H12= 60.2462 C2-N1-H14=103.3637 H3-N1-H14= 87.6236 H3-C2-H14= 84.1134 H4-N1-H14=131.8239 H4-C2-H14=157.7355 H4-H3-H14=107.5344 H5-N1-H14= 87.6236 H5-C2-H14= 84.1134 H5-H3-H14= 71.7796 H4-H5-H14=107.5344 C6-N1-H14=108.3905 C6-C2-H14= 65.9914 H3-C6-H14= 62.3232 H4-C6-H14= 85.3976 H5-H14-C6= 73.1285 H7-N1-H14=136.7977 H7-C2-H14= 89.193 H7-C6-H14=154.4688 H8-N1-H14= 90.8284 H8-C2-H14= 65.5423 H8-H3-H14= 66.9399 H5-H14-H8= 78.5103 H8-C6-H14= 84.0789 H7-H8-H14=107.3657 H9-N1-H14= 93.5698 C2-H14-H9= 72.0795 H3-H14-H9= 77.3806 H5-H14-H9= 91.9621 H9-C6-H14= 87.8305 H7-H9-H14=104.7339 H9-H8-H14= 74.6445 C10-N1-H14=108.3905 C10-C2-H14= 65.9914 H3-H14-C10= 73.1285 H4-C10-H14= 85.3976 H5-C10-H14= 62.3232 C6-C10-H14= 64.5101 H7-C10-H14= 87.2814 H8-H14-C10= 71.931 H9-C10-H14= 66.0087 H11-N1-H14= 90.8284 H11-C2-H14= 65.5423 H3-H14-H11= 78.5103 H11-H5-H14= 66.9399 C6-H14-H11= 71.931 H8-H14-H11= 91.7039 H9-H14-H11= 76.1164 H11-C10-H14= 84.0789 H12-N1-H14=136.7977 H12-C2-H14= 89.193 H12-C6-H14= 87.2814 H12-C10-H14=154.4688 H12-H11-H14=107.3657 H13-N1-H14= 93.5698 C2-H14-H13= 72.0795 H3-H14-H13= 91.9621 H5-H14-H13= 77.3806 H13-C6-H14= 66.0087 H8-H14-H13= 76.1164 H9-H13-H14= 66.1643 H13-C10-H14= 87.8305 H13-H11-H14= 74.6445 H12-H13-H14=104.7339 N1-H14-S15=175.4381 C2-H14-S15=144.0406 H3-H14-S15=128.0613 H5-H14-S15=128.0613 C6-H14-S15=152.4685 H8-H14-S15=134.1443 H9-H14-S15=139.0154 C10-H14-S15=152.4685 H11-H14-S15=134.1443 H13-H14-S15=139.0154 N1-H14-H16=141.7167 C2-H14-H16=173.1143 H3-H14-H16=160.6311 H5-H14-H16=160.6311 C6-H14-H16=122.3741 H8-H14-H16=120.3421 H9-H14-H16=101.6659 C10-H14-H16=122.3741 H11-H14-H16=120.3421 H13-H14-H16=101.6659 H14-S15-H16= 93.1363 Dihedral angles: H4-C2-H3-N1= 123.14 H5-C2-H3-N1=-119.71 H5-C2-H4-N1= 121.45 H4-H5-H3-N1= 76. H5-C2-H4-H3=-117.09 C6-N1-C2-H3= 57.1 C6-N1-C2-H4= -63.52 C6-N1-H3-H4= -96.11 C6-C2-H4-H3= 91.3 C6-N1-C2-H5= 175.86 C6-N1-H3-H5=-162.84 C6-C2-H5-H3=-115.81 C6-N1-H5-H4= -38.69 C6-C2-H5-H4= 127.04 C6-H3-H5-H4= 66.6 H7-N1-C2-H3= 82.52 H7-N1-C2-H4= -38.1 H7-N1-H3-H4= -67.63 H7-H4-C2-H3= -91.21 H7-N1-C2-H5=-158.71 H7-N1-H3-H5=-134.35 H7-C2-H5-H3=-158.2 H7-N1-H5-H4= -6.65 H7-H4-C2-H5= 151.7 H7-H4-H5-H3= -68.71 H7-C6-N1-C2= 63.24 H7-C6-N1-H3= 87.63 H7-C6-C2-H3= 108.11 H7-C6-N1-H4= 37.75 H7-C6-C2-H4= -0.22 C6-H7-H4-H3= -35.9 H7-C6-N1-H5= 66.49 H7-C6-C2-H5=-130.68 H7-C6-H3-H5= -93.77 C6-H7-H4-H5= 17.72 H8-N1-C2-H3= 32.6 H8-N1-C2-H4= -88.02 H8-N1-H3-H4=-112.64 H8-H3-C2-H4= 95.28 H8-N1-C2-H5= 151.36 H8-N1-H3-H5=-179.37 H8-H3-C2-H5=-147.57 H8-N1-H5-H4= -66.04 H8-C2-H5-H4= 170.69 H8-H3-H5-H4= 75.4 H8-C6-N1-C2= -57.46 H8-C6-N1-H3= -33.08 C6-H8-H3-C2= -0.31 H8-C6-N1-H4= -82.95 H8-C6-C2-H4=-108.63 C6-H8-H3-H4= 35.67 H8-C6-N1-H5= -54.22 H8-C6-C2-H5= 120.91 C6-H8-H3-H5= -21.59 H8-C6-H4-H5= 88.89 H7-H8-N1-C2= 95.84 H7-H8-N1-H3= 112.15 H7-H8-H3-C2= -36.26 H7-H8-N1-H4= 67.35 H8-H7-H4-C2= 35.44 H7-H8-H3-H4= -0.29 H7-H8-N1-H5= 111.59 H7-H8-C2-H5=-133.7 H7-H8-H3-H5= -57.55 H8-H7-H4-H5= 53.36 H8-C6-H7-N1= 121.5 H8-C6-H7-C2= 91.43 H7-C6-H8-H3= -94.91 H8-C6-H7-H4= 91.52 H9-N1-C2-H3= 54.1 H9-N1-C2-H4= -66.52 H9-N1-H3-H4=-111.63 H9-N1-C2-H5= 172.86 H9-N1-H3-H5=-178.36 H9-N1-H5-H4= -58.64 H9-C6-N1-C2=-176.17 H9-C6-N1-H3=-151.78 H9-C6-C2-H3=-121.7 H9-C6-N1-H4= 158.34 H9-C6-C2-H4= 129.97 H9-C6-H3-H4= 133.16 H9-C6-N1-H5=-172.93 H9-C6-C2-H5= -0.49 H9-C6-H3-H5= 77.09 H9-C6-H4-H5= -70.59 H7-H9-N1-C2= 38.26 H7-H9-N1-H3= 65.55 H9-H7-C2-H3= -89.36 H7-H9-N1-H4= 6.21 H9-H7-H4-C2= -18.29 H9-H7-H4-H3= -54. H7-H9-N1-H5= 58.42 H9-H7-C2-H5= 69.82 H9-H7-H4-H5= -0.37 H9-C6-H7-N1=-121.47 H9-C6-H7-C2=-151.54 H9-C6-H7-H4=-151.44 H9-H8-N1-C2= 162.55 H9-H8-N1-H3= 178.86 H9-H8-H3-C2= 20.75 H9-H8-N1-H4= 134.06 H9-H8-C2-H4= 93.28 H9-H8-H3-H4= 56.73 H9-H8-N1-H5= 178.3 H9-H8-C2-H5= -77.68 H9-H8-H3-H5= -0.53 H9-C6-H8-N1= 119.72 H9-C6-H8-C2= 147.84 H9-C6-H8-H3= 147.98 H7-H9-H8-N1= -75.97 H7-H9-H8-C2= -66.43 H7-H9-H8-H3= -74.89 H8-H9-H7-H4= 69.02 H9-C6-H8-H7=-117.11 C10-N1-C2-H3=-175.86 C10-N1-C2-H4= 63.52 C10-N1-H3-H4= 38.69 C10-C2-H4-H3= 151.61 C10-N1-C2-H5= -57.1 C10-N1-H3-H5= -28.04 C10-C2-H5-H3=-147.71 C10-N1-H5-H4= 96.11 C10-C2-H5-H4= 95.15 C10-H5-H4-H3= 108.38 C10-N1-C6-C2=-126.97 C10-N1-C6-H3=-151.35 C10-C2-C6-H3= 158.78 C10-N1-C6-H4=-101.48 C10-C2-C6-H4= -92.89 C10-C6-H3-H4= 56.07 C10-C6-H3-H5= 0. C6-C10-H5-H4= -56.07 C10-N1-H7-C2=-113.56 C10-N1-H7-H4= -95.85 C10-C2-H4-H7= 60.4 H7-C10-H5-H3= 23.11 C10-H5-H4-H7= 39.67 C10-N1-C6-H7= -63.73 C10-C2-C6-H7= -93.11 C10-C6-H7-H4= -60.13 H7-C6-C10-H5= 101.3 C10-N1-H8-C2=-134.93 C10-N1-H8-H3=-151.24 C10-C2-H3-H8= -31.76 C10-H4-H3-H8= -61.19 C10-H5-H3-H8= 8.8 C10-N1-C6-H8= 175.57 C10-C2-C6-H8= 158.48 C10-C6-H8-H3= 32.42 H8-C6-C10-H5= -29.43 C10-N1-H8-H7= -39.1 C10-C2-H8-H7= -56.36 C10-H7-H8-H3= 61.47 C10-H4-H7-H8= 95.52 H8-H7-C10-H5= -60.77 C10-C6-H8-H7= 127.32 H9-C10-C2-H3= 29.04 H9-C10-C2-H4=-101.43 H9-C10-H4-H3= 60.62 H9-C10-C2-H5= 150.25 H9-C10-H5-H3= -12.11 H9-C10-H5-H4= -68.18 C10-N1-C6-H9= 56.86 C10-C2-C6-H9= 37.08 H9-C6-C10-H5=-150.42 C10-N1-H9-H7= -96.34 H7-H9-C10-C2= 55.82 C10-H9-H7-H4= -39.28 H7-H9-C10-H5= 68. C10-C6-H9-H7= -95.26 C10-N1-H8-H9= 27.61 H8-H9-C10-C2= -0.34 C10-H9-H8-H3= -8.15 H8-H9-C10-H4= -23.47 H8-H9-C10-H5= 11.84 C10-C6-H9-H8= 147.55 C10-H9-H8-H7= 66.74 H11-N1-C2-H3=-151.36 H11-N1-C2-H4= 88.02 H11-N1-H3-H4= 66.04 H11-C2-H4-H3= 175.14 H11-N1-C2-H5= -32.6 H11-N1-H3-H5= -0.69 H11-H5-C2-H3= 147.57 H11-N1-H5-H4= 112.64 H11-H5-C2-H4= -95.28 H11-H5-H3-H4= -75.4 H11-N1-C6-C2=-130.44 H11-N1-C6-H3=-154.83 H11-C2-C6-H3= 150.03 H11-N1-C6-H4=-104.95 H11-C2-C6-H4=-101.65 H11-H5-C2-C6= 31.76 H11-H5-H3-C6= -8.8 H11-H5-H4-C6= 61.19 H11-N1-H7-C2=-101.12 H11-N1-H7-H4= -83.41 H11-C2-H4-H7= 83.93 H11-H5-C2-H7= -10.63 H11-H5-H4-H7= 54.17 H11-N1-C6-H7= -67.2 H11-C2-C6-H7=-101.87 H11-N1-H8-C2=-157.23 H11-N1-H8-H3=-173.54 H11-C2-H3-H8= -75.4 H11-H5-C2-H8= 75.4 H11-H5-H3-H8= 0. H11-N1-C6-H8= 172.09 H11-C2-C6-H8= 149.72 H11-N1-H8-H7= -61.39 H11-C2-H8-H7= -68.72 H11-N1-C6-H9= 53.38 H11-C2-C6-H9= 28.32 H11-N1-H9-H7=-112.12 H11-C2-H7-H9= 60.16 H11-N1-H8-H9= 5.32 H11-C2-H8-H9= -12.69 H11-C10-N1-C2= 57.46 H11-C10-N1-H3= 54.22 H11-C10-C2-H3=-120.91 H11-C10-N1-H4= 82.95 H11-C10-C2-H4= 108.63 H11-C10-H4-H3= -88.89 H11-C10-N1-H5= 33.08 C10-H11-H5-C2= 0.31 C10-H11-H5-H3= 21.59 C10-H11-H5-H4= -35.67 H11-C10-N1-C6=-175.57 H11-C10-C2-C6=-158.48 H11-C10-C6-H3= 29.43 H11-C10-C6-H4= 64.55 C6-C10-H11-H5= -32.42 H11-C10-N1-H7= 158.87 H11-C10-C2-H7= 175.06 H11-C10-H4-H7=-173.2 H7-C10-H11-H5= 9.7 H11-C10-C6-H7= 130.73 H11-C10-N1-H8=-172.09 H11-C10-C2-H8=-149.72 H11-C10-C6-H8= 0. H11-C10-H7-H8= -69.6 H11-C10-N1-H9=-151.26 H9-C10-H11-H5= -76. H11-C10-C6-H9=-120.98 H11-C10-H9-H7= 133.53 H11-C10-H9-H8= 77.37 H12-N1-C2-H3= 158.71 H12-N1-C2-H4= 38.1 H12-N1-H3-H4= 6.65 H12-H4-C2-H3=-151.7 H12-N1-C2-H5= -82.52 H12-N1-H3-H5= -60.08 H12-C2-H5-H3=-170.29 H12-N1-H5-H4= 67.63 H12-H4-C2-H5= 91.21 H12-H4-H5-H3=-123.08 H12-N1-C6-C2=-101.4 H12-N1-C6-H3=-125.79 H12-C2-C6-H3=-174.75 H12-N1-C6-H4= -75.91 H12-H4-C2-C6= -60.4 H12-H4-H3-C6= -39.67 H12-C6-H3-H5= -23.11 H12-N1-H7-C2= -95.84 H7-H12-C2-H3= 14.35 H12-N1-H7-H4= -78.13 H12-H4-H7-C2= 87.1 H7-H12-C2-H5= 173.53 H12-N1-C6-H7= -38.16 H12-H7-C6-C2= 60.22 H12-H7-C6-H3= 83.83 H12-H4-H7-C6= 86.9 H12-N1-H8-C2=-102.55 H12-N1-H8-H3=-118.85 H12-C2-H3-H8= 10.63 H12-H4-C2-H8= -83.93 H12-H4-H3-H8= -54.17 H12-N1-C6-H8=-158.87 H12-C2-C6-H8=-175.06 H12-C6-H8-H3= -9.7 H12-H4-C6-H8= 173.2 H12-N1-H8-H7= -6.71 H12-H7-H8-C2= 39.68 H12-H7-H8-H3= 54.4 H12-H4-H7-H8= 122.54 H12-H7-C6-H8= 151.65 H12-N1-C6-H9= 82.42 H12-C2-C6-H9= 63.54 H12-H4-C6-H9= 13.72 H12-N1-H9-H7= -67.84 H9-H7-H12-C2= -95.96 H12-H4-H7-H9= 68.81 H12-H7-C6-H9= -91.31 H12-N1-H8-H9= 60. H12-C2-H8-H9= 22.79 H12-C6-H9-H8= 170.05 H12-H7-H9-H8= 122.91 H12-C10-N1-C2= -63.24 H12-C10-N1-H3= -66.49 H12-C10-C2-H3= 130.68 H12-C10-N1-H4= -37.75 H12-C10-C2-H4= 0.22 C10-H12-H4-H3= -17.72 H12-C10-N1-H5= -87.63 H12-C10-C2-H5=-108.11 H12-C10-H5-H3= 93.77 C10-H12-H4-H5= 35.9 H12-C10-N1-C6= 63.73 H12-C10-C2-C6= 93.11 H12-C10-C6-H3=-101.3 C6-C10-H12-H4= 60.13 H12-C10-N1-H7= 38.16 H7-H12-C10-C2= -60.22 C10-H12-H4-H7= -86.9 H7-H12-C10-H5= -83.83 H12-C10-C6-H7= 0. H12-C10-N1-H8= 67.2 H12-C10-C2-H8= 101.87 H12-C10-C6-H8=-130.73 C10-H12-H7-H8= 17.9 H12-C10-N1-H9= 88.03 H9-C10-H12-H4= 83.73 H12-C10-C6-H9= 108.28 C10-H12-H7-H9= -35.72 H12-C10-H9-H8= -93.8 H12-H11-N1-C2= -95.84 H12-H11-N1-H3=-111.59 H12-H11-C2-H3= 133.7 H12-H11-N1-H4= -67.35 H11-H12-H4-C2= -35.44 H11-H12-H4-H3= -53.36 H12-H11-N1-H5=-112.15 H12-H11-H5-C2= 36.26 H12-H11-H5-H3= 57.55 H12-H11-H5-H4= 0.29 H12-H11-N1-C6= 39.1 H12-H11-C2-C6= 56.36 H11-H12-C6-H3= 60.77 H11-H12-H4-C6= -95.52 C6-H12-H11-H5= -61.47 H12-H11-N1-H7= 6.71 H7-H12-H11-C2= -39.68 H11-H12-H4-H7=-122.54 H7-H12-H11-H5= -54.4 H11-H12-H7-C6= -17.9 H12-H11-N1-H8= 61.39 H12-H11-C2-H8= 68.72 H11-H12-C6-H8= 69.6 H11-H12-H7-H8= 0. H12-H11-N1-H9= 66.08 H11-H12-C6-H9= -89.09 H11-H12-H7-H9= -53.62 H12-C10-H11-N1= 123.17 H12-C10-H11-C2= 95.05 H11-C10-H12-H4= -91.52 H12-C10-H11-H5= 94.91 H11-C10-H12-H7=-151.65 H13-N1-C2-H3=-172.86 H13-N1-C2-H4= 66.52 H13-N1-H3-H4= 58.64 H13-N1-C2-H5= -54.1 H13-N1-H3-H5= -8.08 H13-N1-H5-H4= 111.63 H13-N1-C6-C2=-151.28 H13-N1-C6-H3=-175.66 H13-C6-C2-H3=-150.25 H13-N1-C6-H4=-125.78 H13-C6-C2-H4= 101.43 H13-C6-H3-H4= 68.18 H13-C6-C2-H5= -29.04 H13-C6-H3-H5= 12.11 H13-C6-H4-H5= -60.62 H13-N1-H7-C2=-142.67 H13-N1-H7-H4=-124.96 H13-N1-C6-H7= -88.03 H13-C6-H7-C2= -83.82 H13-C6-H7-H4= -83.73 H13-N1-H8-C2=-161.92 H13-N1-H8-H3=-178.23 H13-N1-C6-H8= 151.26 H13-C6-H8-C2= 75.86 H13-C6-H8-H3= 76. H13-N1-H8-H7= -66.08 H13-C6-H8-H7= 170.9 H13-N1-C6-H9= 32.55 H13-H9-C6-C2= -31.47 H13-H9-C6-H3= -75.32 H13-H9-C6-H4= 10.98 H13-N1-H9-H7=-112.63 H13-H9-H7-C2= -61.14 H13-H9-H7-H4= -53.89 H13-H9-C6-H7= 95.26 H13-N1-H8-H9= 0.63 H13-H9-H8-C2= 8.99 H13-H9-H8-H3= 0.53 H13-H9-C6-H8=-147.55 H13-H9-H8-H7= 75.42 H13-C10-N1-C2= 176.17 H13-C10-N1-H3= 172.93 H13-C10-C2-H3= 0.49 H13-C10-N1-H4=-158.34 H13-C10-C2-H4=-129.97 H13-C10-H4-H3= 70.59 H13-C10-N1-H5= 151.78 H13-C10-C2-H5= 121.7 H13-C10-H5-H3= -77.09 H13-C10-H5-H4=-133.16 H13-C10-N1-C6= -56.86 H13-C10-C2-C6= -37.08 H13-C10-C6-H3= 150.42 H13-C10-C6-H4=-174.46 H13-C10-N1-H7= -82.42 H13-C10-C2-H7= -63.54 H13-C10-H4-H7= -13.72 H13-C10-C6-H7=-108.28 H13-C10-N1-H8= -53.38 H13-C10-C2-H8= -28.32 H13-C10-C6-H8= 120.98 H13-C10-H7-H8= 89.09 H13-C10-N1-H9= -32.55 H9-H13-C10-C2= 31.47 H9-H13-C10-H4= -10.98 H9-H13-C10-H5= 75.32 C10-H13-H9-C6= 0. C10-H13-H9-H7= 36. C10-H13-H9-H8= -21.32 H13-H11-N1-C2=-162.55 H13-H11-N1-H3=-178.3 H13-H11-C2-H3= 77.68 H13-H11-N1-H4=-134.06 H13-H11-C2-H4= -93.28 H13-H11-N1-H5=-178.86 H13-H11-H5-C2= -20.75 H13-H11-H5-H3= 0.53 H13-H11-H5-H4= -56.73 H13-H11-N1-C6= -27.61 H11-H13-C6-C2= 0.34 H11-H13-C6-H3= -11.84 H11-H13-C6-H4= 23.47 C6-H13-H11-H5= 8.15 H13-H11-N1-H7= -60. H13-H11-C2-H7= -22.79 H11-H13-C6-H7= 93.8 H13-H11-N1-H8= -5.32 H13-H11-C2-H8= 12.69 H11-H13-C6-H8= -77.37 H13-H11-N1-H9= -0.63 H9-H13-H11-C2= -8.99 H9-H13-H11-H5= -0.53 H11-H13-H9-C6= 21.32 H11-H13-H9-H7= 57.32 H11-H13-H9-H8= 0. H13-C10-H11-N1=-119.72 H13-C10-H11-C2=-147.84 H13-C10-H11-H5=-147.98 H11-C10-H13-H9= 147.55 H12-H13-N1-C2= -38.26 H12-H13-N1-H3= -58.42 H13-H12-C2-H3= -69.82 H12-H13-N1-H4= -6.21 H13-H12-H4-C2= 18.29 H13-H12-H4-H3= 0.37 H12-H13-N1-H5= -65.55 H13-H12-C2-H5= 89.36 H13-H12-H4-H5= 54. H12-H13-N1-C6= 96.34 H12-H13-C6-C2= -55.82 H12-H13-C6-H3= -68. C6-H13-H12-H4= 39.28 H12-H13-N1-H7= 67.84 H13-H12-H7-C2= 95.96 H13-H12-H4-H7= -68.81 H13-H12-H7-C6= 35.72 H12-H13-N1-H8= 112.12 H13-H12-C2-H8= -60.16 H12-H13-C6-H8=-133.53 H13-H12-H7-H8= 53.62 H12-H13-N1-H9= 112.63 H9-H13-H12-C2= 61.14 H9-H13-H12-H4= 53.89 H12-H13-H9-C6= -36. H12-H13-H9-H7= 0. H12-H13-H9-H8= -57.32 H13-C10-H12-N1= 121.47 H13-C10-H12-C2= 151.54 H13-C10-H12-H4= 151.44 H13-C10-H12-C6= 91.31 H13-C10-H12-H7= 91.31 H12-C10-H13-H9= -95.26 H12-H13-H11-N1= 75.97 H12-H13-H11-C2= 66.43 H11-H13-H12-H4= -69.02 H12-H13-H11-H5= 74.89 H11-H13-H12-H7=-122.91H13-C10-H12-H11=-117.04 H14-N1-C2-H3= -59.38 H14-N1-C2-H4= 180. H14-N1-H3-H4= 155.62 H14-C2-H4-H3= 121.45 H14-N1-C2-H5= 59.38 H14-N1-H3-H5= 88.89 H14-C2-H5-H3= -81.81 H14-N1-H5-H4=-155.62 H14-C2-H5-H4= 161.04 H14-H3-H5-H4= 123.65 H14-N1-C6-C2= 113.4 H14-N1-C6-H3= 89.01 H14-C2-C6-H3= 83.7 H14-N1-C6-H4= 138.89 H14-C2-C6-H4=-167.98 H14-C6-H3-H4= 120.94 H14-C6-H3-H5= 64.87 H14-C6-H4-H5= 5.46 H14-N1-H7-C2= 118.73 H14-N1-H7-H4= 136.45 H14-C2-H4-H7= 30.24 H14-H3-H4-H7= 67.06 H14-H5-H4-H7= -12.69 H14-N1-C6-H7= 176.64 H14-C2-C6-H7=-168.19 H14-C6-H7-H4= -24.75 H7-C6-H14-H5= 19.85 H14-N1-H8-C2= 103.48 H14-N1-H8-H3= 87.17 H14-C2-H3-H8= -65.75 H8-H14-H5-H4= -16.15 H14-N1-C6-H8= 55.94 H14-C2-C6-H8= 83.4 H14-C6-H8-H3= 62.23 H8-C6-H14-H5=-101.31 H14-N1-H8-H7=-160.68 H14-C2-H8-H7=-123.15 H14-H3-H8-H7=-107.92 H14-H8-H7-H4= -62.9 H7-H8-H14-H5= 59.38 H14-C6-H8-H7= 157.13 H9-H14-C2-H3= 100.35 H9-H14-C2-H4= -25.13 H9-H14-H3-H4= -62. H9-H14-C2-H5=-150.62 H9-H14-H3-H5=-111.24 H9-H14-H5-H4= 16.27 H14-N1-C6-H9= -62.77 H14-C2-C6-H9= -38. H9-C6-H14-H5= 150.2 H14-N1-H9-H7= 154.87 H14-C2-H7-H9= -5.39 H7-H9-H14-H3= 17.39 H14-H9-H7-H4= 12.34 H7-H9-H14-H5= -16.25 H14-C6-H9-H7=-159.77 H14-N1-H8-H9= -93.97 H14-C2-H8-H9= -67.13 H14-H3-H8-H9= -50.91 H9-H8-H14-H5= 110.62 H14-C6-H9-H8= 83.05 H14-H8-H9-H7=-120.94 H14-N1-C10-C2=-113.4 H14-N1-C10-H4=-138.89 H14-C2-C10-H4= 167.98 H14-C10-H4-H3= -5.46 H14-N1-C10-H5= -89.01 H14-C2-C10-H5= -83.7 H14-C10-H5-H3= -64.87 H14-C10-H5-H4=-120.94 H14-N1-C10-C6= 119.63 H14-C2-C10-C6= 75.08 H14-C10-C6-H3= 62.65 H14-C10-C6-H4= 97.77 H14-N1-C10-H7= 145.19 H14-C2-C10-H7= 101.54 H7-C10-H14-H3= -53.21 H14-C10-H4-H7= -89.77 H14-C10-C6-H7= 163.95 C10-H14-H3-H8= 80.36 H8-H14-C10-H4= 55.76 H8-H14-C10-H5= 88.13 H14-C10-C6-H8= 33.22 H14-C10-H7-H8= 1.6 H14-N1-C10-H9= 95.32 H14-C2-C10-H9= 66.55 H9-C10-H14-H3= -86.36 H14-C10-C6-H9= -87.77 H14-C10-H9-H7= 118.51 H14-C10-H9-H8= 62.35 H14-N1-H11-C2=-103.48 H11-H14-H3-H4= 16.15 H14-N1-H11-H5= -87.17 H14-C2-H5-H11= 65.75 H14-H3-H5-H11= 48.25 H11-H14-C6-H3= -88.13 H11-H14-C6-H4= -55.76 H11-H5-H14-C6= -80.36 H11-H14-C6-H7= -32.33 H11-H14-H3-H8= 102.28 H11-H5-H14-H8=-102.28 H11-H14-C6-H8=-153.49 H11-H14-H8-H7= 11.26 H11-C2-H14-H9= -85.06 H11-H5-H14-H9= -69.86 H11-H14-C6-H9= 98.03 H11-H14-H9-H7= -63.7 H11-H14-H8-H9= 62.49 H14-N1-C10-H11= -55.94 H14-C2-C10-H11= -83.4 H11-C10-H14-H3= 101.31 H14-C10-H11-H5= -62.23 H11-C10-H14-H8= 153.49 H14-N1-H12-C2=-118.73 H14-N1-H12-H4=-136.45 H14-C2-H4-H12= -30.24 H14-H3-H4-H12= 12.69 H14-H5-H4-H12= -67.06 H14-N1-H12-C6= 127.7 H14-C2-H12-C6= 63.52 H14-C6-H4-H12= 89.77 H12-C6-H14-H5= 53.21 H14-N1-H12-H7= 145.42 H14-C2-H12-H7= 89.56 H14-C6-H7-H12= 35.38 H14-H8-H7-H12= -8.7 H12-C2-H14-H9= -53.64 H14-H9-H7-H12= 66.23 H14-N1-C10-H12=-176.64 H14-C2-C10-H12= 168.19 H12-C10-H14-H3= -19.85 H14-C10-H12-H4= 24.75 H14-C10-H12-C6= -35.38 H14-C10-H12-H7= -35.38 H12-C10-H14-H8= 32.33 H14-N1-H11-H12= 160.68 H14-C2-H11-H12= 123.15 H12-H11-H14-H3= -59.38 H14-H11-H12-H4= 62.9 H14-H5-H11-H12= 107.92 H14-C6-H12-H11= -1.6 H14-H11-H12-H7= 8.7 H12-H11-H14-H8= -11.26 H12-H11-H14-H9= 20.28 H14-C10-H12-H11= 116.27 H13-H14-C2-H3= 150.62 H13-H14-C2-H4= 25.13 H13-H14-H3-H4= -16.27 H13-H14-C2-H5=-100.35 H13-H14-H3-H5= -65.52 H13-H14-H5-H4= 62. H14-N1-H13-C6= 108.8 H14-C2-C6-H13= -66.55 H13-C6-H14-H5= 86.36 H13-H14-C2-H7= 53.64 H13-H14-C2-H8= 85.06 H13-H14-H3-H8= 69.86 H13-H14-H8-H7= -20.28 H14-N1-H13-H9= 92.51 H9-H13-H14-C2= -81.79 H13-H9-H14-H3= 104.56 H13-H9-H14-H5= 70.92 H14-C6-H9-H13= -64.5 H14-H13-H9-H7= 104.62 H14-H8-H9-H13= -45.52 H14-N1-C10-H13= 62.77 H14-C2-C10-H13= 38. H13-C10-H14-H3=-150.2 H14-C10-H13-C6= 64.5 H13-C10-H14-H8= -98.03 H14-C10-H13-H9= 64.5 H14-N1-H11-H13= 93.97 H14-C2-H11-H13= 67.13 H13-H11-H14-H3=-110.62 H14-H5-H11-H13= 50.91 H14-C6-H13-H11= -62.35 H13-H11-H14-H8= -62.49 H14-H11-H13-H9= 45.52H14-C10-H13-H11= -83.05 H14-N1-H13-H12=-154.87 H14-C2-H12-H13= 5.39 H12-H13-H14-H3= 16.25 H14-H13-H12-H4= -12.34 H12-H13-H14-H5= -17.39 H14-C6-H13-H12=-118.51 H14-H13-H12-H7= -66.23 H12-H13-H14-H8= 63.7 H14-C10-H13-H12= 159.77H14-H11-H13-H12= 120.94 S15-H14-N1-C2= 0. S15-H14-N1-H3= -24.98 S15-H14-C2-H3= -54.52 S15-H14-N1-H4= 0. S15-H14-C2-H4= 180. S15-H14-H3-H4= 154.18 S15-H14-N1-H5= 24.98 S15-H14-C2-H5= 54.52 S15-H14-H3-H5= 104.94 S15-H14-H5-H4=-154.18 S15-H14-N1-C6=-119.01 S15-H14-C2-C6=-146.78 S15-H14-C6-H3= 108.33 S15-H14-C6-H4= 140.7 S15-H14-N1-H7=-116.68 S15-H14-C2-H7=-151.49 S15-H14-C6-H7= 164.13 S15-H14-N1-H8= -95.05 S15-H14-C2-H8=-120.07 S15-H14-H3-H8=-119.69 S15-H14-C6-H8= 42.97 S15-H14-H8-H7=-167.82 S15-H14-N1-H9=-144.9 S15-H14-C6-H9= -65.51 S15-H14-H9-H7= 152.27 S15-H14-H8-H9=-116.58 S15-H14-N1-C10= 119.01 S15-H14-C2-C10= 146.78 S15-H14-C10-H4=-140.7 S15-H14-C10-H5=-108.33 S15-H14-C10-C6= 156.15 S15-H14-C10-H7= 162.51 S15-H14-C10-H9= 129.36 S15-H14-N1-H11= 95.05 S15-H14-C2-H11= 120.07 S15-H14-H5-H11= 119.69 S15-H14-C10-H11= -42.97 S15-H14-N1-H12= 116.68 S15-H14-C2-H12= 151.49 S15-H14-C6-H12=-162.51S15-H14-C10-H12=-164.13S15-H14-H11-H12= 167.82 S15-H14-N1-H13= 144.9 S15-H14-C6-H13=-129.36 S15-H14-H13-H9= 120.56 S15-H14-C10-H13= 65.51S15-H14-H11-H13= 116.58S15-H14-H13-H12=-152.27 H16-H14-N1-C2= 180. H16-H14-N1-H3= 155.02 H16-H14-C2-H3= 125.48 H16-H14-N1-H4= 180. H16-H14-C2-H4= 0. H16-H14-H3-H4=-151.31 H16-H14-N1-H5=-155.02 H16-H14-C2-H5=-125.48 H16-H14-H3-H5= 159.45 H16-H14-H5-H4= 151.31 H16-H14-N1-C6= 60.99 H16-H14-C2-C6= 33.22 H16-H14-C6-H3= 156.89 H16-H14-C6-H4=-170.74 H16-H14-N1-H7= 63.32 H16-H14-C2-H7= 28.51 H16-H14-C6-H7=-147.31 H16-H14-N1-H8= 84.95 H16-H14-C2-H8= 59.93 H16-H14-H3-H8= -65.17 H16-H14-C6-H8= 91.53 H16-H14-H8-H7=-115.83 H16-H14-N1-H9= 35.1 H16-H14-C6-H9= -16.95 H16-H14-H9-H7= 177.6 H16-H14-H8-H9= -64.6 H16-H14-N1-C10= -60.99 H16-H14-C2-C10= -33.22 H16-H14-C10-H4= 170.74 H16-H14-C10-H5=-156.89 H16-H14-C10-C6= 107.59 H16-H14-C10-H7= 113.95 H16-H14-C10-H9= 80.8 H16-H14-N1-H11= -84.95 H16-H14-C2-H11= -59.93 H16-H14-H5-H11= 65.17 H16-H14-C10-H11= -91.53 H16-H14-N1-H12= -63.32 H16-H14-C2-H12= -28.51 H16-H14-C6-H12=-113.95H16-H14-C10-H12= 147.31H16-H14-H11-H12= 115.83 H16-H14-N1-H13= -35.1 H16-H14-C6-H13= -80.8 H16-H14-H13-H9= 95.23 H16-H14-C10-H13= 16.95H16-H14-H11-H13= 64.6 H16-H14-H13-H12=-177.6 H16-S15-H14-N1= 180. H16-S15-H14-C2= 180. H16-S15-H14-H3= 156.6 H16-S15-H14-H5=-156.6 H16-S15-H14-C6= 68.59 H16-S15-H14-H8= 89.36 H16-S15-H14-H9= 38.04H16-S15-H14-C10= -68.59H16-S15-H14-H11= -89.36 H16-S15-H14-H13= -38.04 Internal coordinates for the vibrationally average structure at 0K (Sz) Interatomic distances: 1 2 3 4 5 1 N 0.000000 2 C 1.456866 0.000000 3 H 2.093338 1.084835 0.000000 4 H 2.134248 1.094254 1.762601 0.000000 5 H 2.093338 1.084835 1.754093 1.762601 0.000000 6 C 1.455770 2.421695 2.650307 2.754260 3.357133 7 H 2.133764 2.752343 3.075397 2.635639 3.753901 8 H 2.091556 2.650528 2.414728 3.079936 3.624583 9 H 2.093546 3.358720 3.627781 3.755363 4.169693 10 C 1.455770 2.421695 3.357133 2.754260 2.650307 11 H 2.091556 2.650528 3.624583 3.079936 2.414728 12 H 2.133764 2.752343 3.753901 2.635639 3.075397 13 H 2.093546 3.358720 4.169693 3.755363 3.627781 14 H 2.027390 2.752988 2.851675 3.792897 2.851675 15 S 3.384638 3.942360 3.854675 5.023776 3.854675 16 H 3.656946 4.540260 4.566009 5.568407 4.566009 6 7 8 9 10 6 C 0.000000 7 H 1.094775 0.000000 8 H 1.084945 1.763137 0.000000 9 H 1.085835 1.763013 1.756212 0.000000 10 C 2.420745 2.755595 3.355703 2.647739 0.000000 11 H 3.355703 3.756659 4.165510 3.621994 1.084945 12 H 2.755595 2.641653 3.756659 3.077639 1.094775 13 H 2.647739 3.077639 3.621994 2.408964 1.085835 14 H 2.833845 3.857562 2.926275 2.989371 2.833845 15 S 4.088423 5.149635 3.999850 4.113194 4.088423 16 H 4.159136 5.235174 4.184513 3.895990 4.159136 11 12 13 14 15 11 H 0.000000 12 H 1.763137 0.000000 13 H 1.756212 1.763013 0.000000 14 H 2.926275 3.857562 2.989371 0.000000 15 S 3.999850 5.149634 4.113194 1.359434 0.000000 16 H 4.184513 5.235174 3.895990 1.788070 1.088071 16 16 H 0.000000 Interatomic angles: N1-C2-H3=110.0316 N1-C2-H4=112.7927 N1-H3-H4= 66.5739 H3-C2-H4=107.9706 N1-C2-H5=110.0316 N1-H3-H5= 65.2304 H3-C2-H5=107.8916 N1-H5-H4= 66.5739 H4-C2-H5=107.9706 H3-H5-H4= 60.1595 C2-N1-C6=112.4948 H3-N1-C6= 94.9207 H3-C2-C6= 89.8109 H4-N1-C6= 98.4365 H4-C2-C6= 95.6735 H4-H3-C6= 74.1932 H5-N1-C6=141.487 H5-C2-C6=143.595 H5-H3-C6= 97.2252 H5-H4-C6= 93.4107 C2-N1-H7= 98.3232 H3-N1-H7= 93.3566 H3-C2-H7= 96.7878 H4-N1-H7= 76.2724 C2-H4-H7= 84.3429 H3-H4-H7= 86.3265 H5-N1-H7=125.257 H5-C2-H7=153.3981 H5-H4-H7=115.7631 N1-C6-H7=112.7991 C2-C6-H7= 95.5438 H3-C6-H7=102.2918 H4-H7-C6= 84.4395 C2-N1-H8= 94.9725 H3-N1-H8= 70.4811 C2-H3-H8= 90.1916 H4-N1-H8= 93.573 H4-C2-H8=102.579 H4-H3-H8= 93.6933 H5-N1-H8=120.0196 H5-C2-H8=149.1175 H5-H3-H8=119.9546 N1-C6-H8=109.9583 C2-C6-H8= 89.821 H3-H8-C6= 90.1762 H4-C6-H8= 96.9479 N1-H8-H7= 66.59 C2-H8-H7= 74.1127 H3-H8-H7= 93.491 H4-H7-H8= 86.4885 H7-C6-H8=107.9729 C2-N1-H9=141.5252 H3-N1-H9=120.1004 H4-N1-H9=125.307 H5-N1-H9=169.6123 N1-C6-H9=110.0646 C2-C6-H9=143.6793 H3-C6-H9=149.4695 H4-C6-H9=153.1768 N1-H9-H7= 66.5451 C2-H7-H9= 93.5291 H4-H7-H9=115.8219 H7-C6-H9=107.8977 N1-H8-H9= 65.2474 C2-H8-H9= 97.2285 H3-H8-H9=120.0377 H8-C6-H9=108.0013 H7-H9-H8= 60.1322 C2-N1-C10=112.4948 H3-N1-C10=141.487 H3-C2-C10=143.595 H4-N1-C10= 98.4365 H4-C2-C10= 95.6735 H3-H4-C10= 93.4107 H5-N1-C10= 94.9207 H5-C2-C10= 89.8109 H3-H5-C10= 97.2252 H4-H5-C10= 74.1932 C6-N1-C10=112.492 C2-C10-C6= 60.013 H3-C6-C10= 82.7748 H4-C10-C6= 63.9309 H5-C10-C6= 82.7748 H7-N1-C10= 98.5262 H7-C2-C10= 63.9861 H7-H4-C10= 61.4478 H5-C10-H7= 87.9376 H7-C6-C10= 95.7906 H8-N1-C10=141.516 H8-C2-C10= 82.7091 H8-C6-C10=143.5215 H8-H7-C10= 93.2967 H9-N1-C10= 94.7837 C2-C10-H9= 82.8592 H4-C10-H9= 88.0601 H5-C10-H9=103.8166 H9-C6-C10= 89.6892 H7-H9-C10= 74.3057 H8-H9-C10= 97.2021 C2-N1-H11= 94.9725 H3-N1-H11=120.0196 H3-C2-H11=149.1175 H4-N1-H11= 93.573 H4-C2-H11=102.579 H5-N1-H11= 70.4811 C2-H5-H11= 90.1916 H3-H5-H11=119.9546 H4-H5-H11= 93.6933 C6-N1-H11=141.516 C6-C2-H11= 82.7091 H7-N1-H11=125.5134 H7-C2-H11= 88.0825 H8-N1-H11=169.4839 H8-C2-H11=103.5874 H9-N1-H11=119.8681 N1-C10-H11=109.9583 C2-C10-H11= 89.821 H4-C10-H11= 96.9479 H5-H11-C10= 90.1762 C6-C10-H11=143.5215 H7-C10-H11=153.3066 H9-C10-H11=149.1266 C2-N1-H12= 98.3232 H3-N1-H12=125.257 H3-C2-H12=153.3981 H4-N1-H12= 76.2724 C2-H4-H12= 84.3429 H3-H4-H12=115.7631 H5-N1-H12= 93.3566 H5-C2-H12= 96.7878 H5-H4-H12= 86.3265 C6-N1-H12= 98.5262 C6-C2-H12= 63.9861 H3-C6-H12= 87.9376 C6-H4-H12= 61.4478 H7-N1-H12= 76.4881 C2-H7-H12= 61.3217 H7-H4-H12= 60.151 C6-H7-H12= 84.2094 H8-N1-H12=125.5134 H8-C2-H12= 88.0825 H8-C6-H12=153.3066 H8-H7-H12=115.6037 H9-N1-H12= 93.4393 H9-C6-H12= 96.7129 H9-H7-H12= 86.2162 N1-C10-H12=112.7991 C2-C10-H12= 95.5438 H4-H12-C10= 84.4395 H5-C10-H12=102.2918 C6-C10-H12= 95.7906 H7-H12-C10= 84.2094 H9-C10-H12=102.5813 N1-H11-H12= 66.59 C2-H11-H12= 74.1127 H4-H12-H11= 86.4885 H5-H11-H12= 93.491 C6-H12-H11= 93.2967 H7-H12-H11=115.6037 H11-C10-H12=107.9729 C2-N1-H13=141.5252 H3-N1-H13=169.6123 H4-N1-H13=125.307 H5-N1-H13=120.1004 C6-N1-H13= 94.7837 C2-C6-H13= 82.8592 H3-C6-H13=103.8166 H4-C6-H13= 88.0601 H7-N1-H13= 93.4393 H7-C6-H13=102.5813 H8-N1-H13=119.8681 H8-C6-H13=149.1266 H9-N1-H13= 70.2456 C6-H9-H13= 90.3108 H7-H9-H13= 93.7838 H8-H9-H13=120.0063 N1-C10-H13=110.0646 C2-C10-H13=143.6793 H4-C10-H13=153.1768 H5-C10-H13=149.4695 C6-C10-H13= 89.6892 H7-C10-H13= 96.7129 H9-H13-C10= 90.3108 N1-H11-H13= 65.2474 C2-H11-H13= 97.2285 H5-H11-H13=120.0377 C6-H13-H11= 97.2021 H9-H13-H11=120.0063 H11-C10-H13=108.0013 N1-H13-H12= 66.5451 C2-H12-H13= 93.5291 H4-H12-H13=115.8219 C6-H13-H12= 74.3057 H7-H12-H13= 86.2162 H9-H13-H12= 93.7838 H12-C10-H13=107.8977 H11-H13-H12= 60.1322 C2-N1-H14=103.1725 H3-N1-H14= 87.567 H3-C2-H14= 84.0058 H4-N1-H14=131.3806 H4-C2-H14=158.6046 H4-H3-H14=108.2446 H5-N1-H14= 87.567 H5-C2-H14= 84.0058 H3-H5-H14= 72.0881 H4-H5-H14=108.2446 C6-N1-H14=107.7657 C6-C2-H14= 66.0492 H3-C6-H14= 62.5569 H4-C6-H14= 85.4787 H5-H14-C6= 72.3801 H7-N1-H14=135.9413 H7-C2-H14= 88.9657 H7-C6-H14=155.6206 H8-N1-H14= 90.5281 H8-C2-H14= 65.5465 H8-H3-H14= 66.9154 H5-H14-H8= 77.6925 H8-C6-H14= 83.9818 H7-H8-H14=108.1188 H9-N1-H14= 92.992 C2-H14-H9= 71.4573 H3-H14-H9= 76.7505 H5-H14-H9= 91.0686 H9-C6-H14= 87.454 H7-H9-H14=105.6093 H9-H8-H14= 74.7066 C10-N1-H14=107.7657 C10-C2-H14= 66.0492 H3-H14-C10= 72.3801 H4-C10-H14= 85.4787 H5-C10-H14= 62.5569 C6-C10-H14= 64.7155 H7-C10-H14= 87.2725 H8-H14-C10= 71.2431 H9-C10-H14= 65.9952 H11-N1-H14= 90.5281 H11-C2-H14= 65.5465 H3-H14-H11= 77.6925 H11-H5-H14= 66.9154 C6-H14-H11= 71.2431 H8-H14-H11= 90.7538 H9-H14-H11= 75.4998 H11-C10-H14= 83.9818 H12-N1-H14=135.9413 H12-C2-H14= 88.9657 H12-C6-H14= 87.2725 H12-C10-H14=155.6206 H12-H11-H14=108.1188 H13-N1-H14= 92.992 C2-H14-H13= 71.4573 H3-H14-H13= 91.0686 H5-H14-H13= 76.7505 H13-C6-H14= 65.9952 H8-H14-H13= 75.4998 H9-H13-H14= 66.2391 H13-C10-H14= 87.454 H13-H11-H14= 74.7066 H12-H13-H14=105.6093 N1-H14-S15=175.8003 C2-H14-S15=144.7848 H3-H14-S15=128.9912 H5-H14-S15=128.9912 C6-H14-S15=152.535 H8-H14-S15=134.6122 H9-H14-S15=138.999 C10-H14-S15=152.535 H11-H14-S15=134.6122 H13-H14-S15=138.999 N1-H14-H16=146.7859 C2-H14-H16=177.8014 H3-H14-H16=158.9773 H5-H14-H16=158.9773 C6-H14-H16=126.7993 H8-H14-H16=123.3293 H9-H14-H16=106.5501 C10-H14-H16=126.7993 H11-H14-H16=123.3293 H13-H14-H16=106.5501 H14-S15-H16= 93.2019 Dihedral angles: H4-C2-H3-N1= 123.49 H5-C2-H3-N1=-120.05 H5-C2-H4-N1= 121.8 H4-H5-H3-N1= 76.11 H5-C2-H4-H3=-116.41 C6-N1-C2-H3= 56.48 C6-N1-C2-H4= -64.14 C6-N1-H3-H4= -96.9 C6-C2-H4-H3= 91.65 C6-N1-C2-H5= 175.23 C6-N1-H3-H5=-163.49 C6-C2-H5-H3=-115.59 C6-N1-H5-H4= -39.55 C6-C2-H5-H4= 127.95 C6-H3-H5-H4= 67.09 H7-N1-C2-H3= 81.9 H7-N1-C2-H4= -38.73 H7-N1-H3-H4= -68.64 H7-H4-C2-H3= -91.56 H7-N1-C2-H5=-159.35 H7-N1-H3-H5=-135.23 H7-C2-H5-H3=-157.22 H7-N1-H5-H4= -7.17 H7-H4-C2-H5= 152.03 H7-H4-H5-H3= -68.61 H7-C6-N1-C2= 63.89 H7-C6-N1-H3= 87.93 H7-C6-C2-H3= 107.83 H7-C6-N1-H4= 38.42 H7-C6-C2-H4= -0.21 C6-H7-H4-H3= -36.1 H7-C6-N1-H5= 67.62 H7-C6-C2-H5=-131.29 H7-C6-H3-H5= -94.39 C6-H7-H4-H5= 17.55 H8-N1-C2-H3= 32.34 H8-N1-C2-H4= -88.29 H8-N1-H3-H4=-113.11 H8-H3-C2-H4= 96. H8-N1-C2-H5= 151.09 H8-N1-H3-H5=-179.7 H8-H3-C2-H5=-147.54 H8-N1-H5-H4= -66.26 H8-C2-H5-H4= 171.26 H8-H3-H5-H4= 75.83 H8-C6-N1-C2= -56.69 H8-C6-N1-H3= -32.65 C6-H8-H3-C2= -0.21 H8-C6-N1-H4= -82.16 H8-C6-C2-H4=-108.25 C6-H8-H3-H4= 35.84 H8-C6-N1-H5= -52.97 H8-C6-C2-H5= 120.66 C6-H8-H3-H5= -21.59 H8-C6-H4-H5= 89.09 H7-H8-N1-C2= 96.71 H7-H8-N1-H3= 112.75 H7-H8-H3-C2= -36.29 H7-H8-N1-H4= 68.45 H8-H7-H4-C2= 35.69 H7-H8-H3-H4= -0.23 H7-H8-N1-H5= 112.48 H7-H8-C2-H5=-133.62 H7-H8-H3-H5= -57.67 H8-H7-H4-H5= 53.44 H8-C6-H7-N1= 121.71 H8-C6-H7-C2= 91.62 H7-C6-H8-H3= -95.68 H8-C6-H7-H4= 91.7 H9-N1-C2-H3= 53. H9-N1-C2-H4= -67.63 H9-N1-H3-H4=-112.48 H9-N1-C2-H5= 171.75 H9-N1-H3-H5=-179.07 H9-N1-H5-H4= -62.14 H9-C6-N1-C2=-175.55 H9-C6-N1-H3=-151.51 H9-C6-C2-H3=-121.38 H9-C6-N1-H4= 158.98 H9-C6-C2-H4= 130.58 H9-C6-H3-H4= 133.09 H9-C6-N1-H5=-171.83 H9-C6-C2-H5= -0.5 H9-C6-H3-H5= 76.95 H9-C6-H4-H5= -69.49 H7-H9-N1-C2= 39.11 H7-H9-N1-H3= 65.82 H9-H7-C2-H3= -89.54 H7-H9-N1-H4= 6.73 H9-H7-H4-C2= -18.12 H9-H7-H4-H3= -54.02 H7-H9-N1-H5= 61.91 H9-H7-C2-H5= 68.68 H9-H7-H4-H5= -0.37 H9-C6-H7-N1=-121.79 H9-C6-H7-C2=-151.89 H9-C6-H7-H4=-151.8 H9-H8-N1-C2= 163.25 H9-H8-N1-H3= 179.29 H9-H8-H3-C2= 20.95 H9-H8-N1-H4= 135. H9-H8-C2-H4= 93.94 H9-H8-H3-H4= 57. H9-H8-N1-H5= 179.03 H9-H8-C2-H5= -77.55 H9-H8-H3-H5= -0.43 H9-C6-H8-N1= 120.12 H9-C6-H8-C2= 147.8 H9-C6-H8-H3= 147.89 H7-H9-H8-N1= -76.13 H7-H9-H8-C2= -66.98 H7-H9-H8-H3= -75.46 H8-H9-H7-H4= 68.84 H9-C6-H8-H7=-116.43 C10-N1-C2-H3=-175.23 C10-N1-C2-H4= 64.14 C10-N1-H3-H4= 39.55 C10-C2-H4-H3= 151.95 C10-N1-C2-H5= -56.48 C10-N1-H3-H5= -27.04 C10-C2-H5-H3=-147.64 C10-N1-H5-H4= 96.9 C10-C2-H5-H4= 95.9 C10-H5-H4-H3= 108.25 C10-N1-C6-C2=-128.29 C10-N1-C6-H3=-152.33 C6-C10-C2-H3= 37.8 C10-N1-C6-H4=-102.82 C6-C10-C2-H4= -93.29 C10-C6-H3-H4= 56.14 C6-C10-C2-H5= 158.67 C10-C6-H3-H5= 0. C6-C10-H5-H4= -56.14 C10-N1-H7-C2=-114.39 C10-N1-H7-H4= -96.67 C10-C2-H4-H7= 60.39 H7-C10-H5-H3= 22.79 C10-H5-H4-H7= 39.63 C10-N1-C6-H7= -64.4 H7-C6-C10-C2= 93.07 C10-C6-H7-H4= -60.25 H7-C6-C10-H5= 101.7 C10-N1-H8-C2=-136.6 C10-N1-H8-H3=-152.64 C10-C2-H3-H8= -31.95 C10-H4-H3-H8= -60.92 C10-H5-H3-H8= 8.73 C10-N1-C6-H8= 175.02 H8-C6-C10-C2= -38.14 C10-C6-H8-H3= 32.43 H8-C6-C10-H4= -64.2 H8-C6-C10-H5= -29.51 C10-N1-H8-H7= -39.89 C10-C2-H8-H7= -56.35 C10-H7-H8-H3= 61.21 C10-H4-H7-H8= 95.69 H8-H7-C10-H5= -60.42 C10-C6-H8-H7= 128.11 H9-C10-C2-H3= 29.27 H9-C10-C2-H4=-101.82 H9-C10-H4-H3= 60.34 H9-C10-C2-H5= 150.14 H9-C10-H5-H3= -12.06 H9-C10-H5-H4= -68.2 C10-N1-C6-H9= 56.16 H9-C6-C10-C2=-158.97 H9-C6-C10-H4= 174.97 H9-C6-C10-H5=-150.34 C10-N1-H9-H7= -97.14 H7-H9-C10-C2= 55.88 C10-H9-H7-H4= -39.32 H7-H9-C10-H5= 67.99 C10-C6-H9-H7= -95.99 C10-N1-H8-H9= 26.65 H8-H9-C10-C2= -0.28 C10-H9-H8-H3= -8.23 H8-H9-C10-H4= -23.06 H8-H9-C10-H5= 11.84 C10-C6-H9-H8= 147.53 C10-H9-H8-H7= 67.23 H11-N1-C2-H3=-151.09 H11-N1-C2-H4= 88.29 H11-N1-H3-H4= 66.26 H11-C2-H4-H3= 175.42 H11-N1-C2-H5= -32.34 H11-N1-H3-H5= -0.33 H11-H5-C2-H3= 147.54 H11-N1-H5-H4= 113.11 H11-H5-C2-H4= -96. H11-H5-H4-H3= 122.67 H11-N1-C6-C2=-132.2 H11-N1-C6-H3=-156.24 H11-C2-C6-H3= 149.96 H11-N1-C6-H4=-106.73 H11-C2-C6-H4=-102. H11-H5-C2-C6= 31.95 H11-H5-H3-C6= -8.73 H11-H5-H4-C6= 60.92 H11-N1-H7-C2=-102.24 H11-N1-H7-H4= -84.52 H11-C2-H4-H7= 83.86 H11-H5-C2-H7= -9.67 H11-H5-H4-H7= 54.06 H11-N1-C6-H7= -68.31 H11-C2-C6-H7=-102.21 H11-N1-H8-C2=-160.98 H11-N1-H8-H3=-177.02 H11-C2-H3-H8= -75.26 H11-H5-C2-H8= 75.26 H11-H5-H3-H8= 0. H11-N1-C6-H8= 171.11 H11-C2-C6-H8= 149.74 H11-N1-H8-H7= -64.27 H11-C2-H8-H7= -68.6 H11-N1-C6-H9= 52.25 H11-C2-C6-H9= 28.58 H11-N1-H9-H7=-112.93 H11-C2-H7-H9= 59.87 H11-N1-H8-H9= 2.27 H11-C2-H8-H9= -12.53 H11-C10-N1-C2= 56.69 H11-C10-N1-H3= 52.97 H11-C10-C2-H3=-120.66 H11-C10-N1-H4= 82.16 H11-C10-C2-H4= 108.25 H11-C10-H4-H3= -89.09 H11-C10-N1-H5= 32.65 C10-H11-H5-C2= 0.21 C10-H11-H5-H3= 21.59 C10-H11-H5-H4= -35.84 H11-C10-N1-C6=-175.02 H11-C10-C6-C2= 38.14 H11-C10-C6-H3= 29.51 H11-C10-C6-H4= 64.2 C6-C10-H11-H5= -32.43 H11-C10-N1-H7= 159.43 H11-C10-C2-H7= 175.46 H11-C10-H4-H7=-173.03 H7-C10-H11-H5= 9.02 H11-C10-C6-H7= 131.21 H11-C10-N1-H8=-171.11 H11-C10-C2-H8=-149.74 H11-C10-C6-H8= 0. H11-C10-H7-H8= -68.64 H11-C10-N1-H9=-151.06 H9-C10-H11-H5= -75.77 H11-C10-C6-H9=-120.83 H11-C10-H9-H7= 133.42 H11-C10-H9-H8= 77.27 H12-N1-C2-H3= 159.35 H12-N1-C2-H4= 38.73 H12-N1-H3-H4= 7.17 H12-H4-C2-H3=-152.03 H12-N1-C2-H5= -81.9 H12-N1-H3-H5= -59.42 H12-C2-H5-H3=-169.94 H12-N1-H5-H4= 68.64 H12-H4-C2-H5= 91.56 H12-H4-H5-H3=-122.83 H12-N1-C6-C2=-102.74 H12-N1-C6-H3=-126.78 H12-C2-C6-H3=-175.24 H12-N1-C6-H4= -77.27 H12-H4-C2-C6= -60.39 H12-H4-H3-C6= -39.63 H12-C6-H3-H5= -22.79 H12-N1-H7-C2= -96.62 H12-H7-C2-H3=-173.27 H12-N1-H7-H4= -78.9 H12-H4-H7-C2= 86.71 H12-H7-C2-H5= -15.06 H12-N1-C6-H7= -38.85 H12-H7-C6-C2= 60.34 H12-H7-C6-H3= 83.84 H12-H4-H7-C6= 86.52 H12-N1-H8-C2=-103.92 H12-N1-H8-H3=-119.96 H12-C2-H3-H8= 9.67 H12-H4-C2-H8= -83.86 H12-H4-H3-H8= -54.06 H12-N1-C6-H8=-159.43 H12-C2-C6-H8=-175.46 H12-C6-H8-H3= -9.02 H12-H4-C6-H8= 173.03 H12-N1-H8-H7= -7.21 H12-H7-H8-C2= 39.68 H12-H7-H8-H3= 54.27 H12-H4-H7-H8= 122.4 H12-H7-C6-H8= 151.95 H12-N1-C6-H9= 81.71 H12-C2-C6-H9= 63.38 H12-H4-C6-H9= 14.45 H12-N1-H9-H7= -68.87 H12-H4-H7-H9= 68.6 H12-H7-C6-H9= -91.55 H12-N1-H8-H9= 59.33 H12-C2-H8-H9= 22.5 H12-C6-H9-H8= 169.78 H12-H7-H9-H8= 122.68 H12-C10-N1-C2= -63.89 H12-C10-N1-H3= -67.62 H12-C10-C2-H3= 131.29 H12-C10-N1-H4= -38.42 H12-C10-C2-H4= 0.21 C10-H12-H4-H3= -17.55 H12-C10-N1-H5= -87.93 H12-C10-C2-H5=-107.83 H12-C10-H5-H3= 94.39 C10-H12-H4-H5= 36.1 H12-C10-N1-C6= 64.4 H12-C10-C6-C2= -93.07 H12-C10-C6-H3=-101.7 C6-C10-H12-H4= 60.25 H12-C10-N1-H7= 38.85 H7-H12-C10-C2= -60.34 C10-H12-H4-H7= -86.52 H7-H12-C10-H5= -83.84 H12-C10-C6-H7= 0. H12-C10-N1-H8= 68.31 H12-C10-C2-H8= 102.21 H12-C10-C6-H8=-131.21 C10-H12-H7-H8= 17.77 H12-C10-N1-H9= 88.36 H9-C10-H12-H4= 83.81 H12-C10-C6-H9= 107.96 C10-H12-H7-H9= -35.96 H12-C10-H9-H8= -94.4 H12-H11-N1-C2= -96.71 H12-H11-N1-H3=-112.48 H12-H11-C2-H3= 133.62 H12-H11-N1-H4= -68.45 H11-H12-H4-C2= -35.69 H11-H12-H4-H3= -53.44 H12-H11-N1-H5=-112.75 H12-H11-H5-C2= 36.29 H12-H11-H5-H3= 57.67 H12-H11-H5-H4= 0.23 H12-H11-N1-C6= 39.89 H12-H11-C2-C6= 56.35 H11-H12-C6-H3= 60.42 H11-H12-H4-C6= -95.69 C6-H12-H11-H5= -61.21 H12-H11-N1-H7= 7.21 H7-H12-H11-C2= -39.68 H11-H12-H4-H7=-122.4 H7-H12-H11-H5= -54.27 H11-H12-H7-C6= -17.77 H12-H11-N1-H8= 64.27 H12-H11-C2-H8= 68.6 H11-H12-C6-H8= 68.64 H11-H12-H7-H8= 0. H12-H11-N1-H9= 66.27 H11-H12-C6-H9= -89.3 H11-H12-H7-H9= -53.72 H12-C10-H11-N1= 123.45 H12-C10-H11-C2= 95.77 H11-C10-H12-H4= -91.7 H12-C10-H11-H5= 95.68 H11-C10-H12-H7=-151.95 H13-N1-C2-H3=-171.75 H13-N1-C2-H4= 67.63 H13-N1-H3-H4= 62.14 H13-N1-C2-H5= -53. H13-N1-H3-H5= -4.45 H13-N1-H5-H4= 112.48 H13-N1-C6-C2=-152.25 H13-N1-C6-H3=-176.29 H13-C6-C2-H3=-150.14 H13-N1-C6-H4=-126.78 H13-C6-C2-H4= 101.82 H13-C6-H3-H4= 68.2 H13-C6-C2-H5= -29.27 H13-C6-H3-H5= 12.06 H13-C6-H4-H5= -60.34 H13-N1-H7-C2=-143.27 H13-N1-H7-H4=-125.55 H13-N1-C6-H7= -88.36 H13-C6-H7-C2= -83.9 H13-C6-H7-H4= -83.81 H13-N1-H8-C2=-162.97 H13-N1-H8-H3=-179.01 H13-N1-C6-H8= 151.06 H13-C6-H8-C2= 75.67 H13-C6-H8-H3= 75.77 H13-N1-H8-H7= -66.27 H13-C6-H8-H7= 171.44 H13-N1-C6-H9= 32.2 H13-H9-C6-C2= -31.66 H13-H9-C6-H3= -75.12 H13-H9-C6-H4= 10.06 H13-N1-H9-H7=-113.15 H13-H9-H7-C2= -60.93 H13-H9-H7-H4= -53.85 H13-H9-C6-H7= 95.99 H13-N1-H8-H9= 0.28 H13-H9-H8-C2= 8.91 H13-H9-H8-H3= 0.43 H13-H9-C6-H8=-147.53 H13-H9-H8-H7= 75.89 H13-C10-N1-C2= 175.55 H13-C10-N1-H3= 171.83 H13-C10-C2-H3= 0.5 H13-C10-N1-H4=-158.98 H13-C10-C2-H4=-130.58 H13-C10-H4-H3= 69.49 H13-C10-N1-H5= 151.51 H13-C10-C2-H5= 121.38 H13-C10-H5-H3= -76.95 H13-C10-H5-H4=-133.09 H13-C10-N1-C6= -56.16 H13-C10-C6-C2= 158.97 H13-C10-C6-H3= 150.34 H13-C10-C6-H4=-174.97 H13-C10-N1-H7= -81.71 H13-C10-C2-H7= -63.38 H13-C10-H4-H7= -14.45 H13-C10-C6-H7=-107.96 H13-C10-N1-H8= -52.25 H13-C10-C2-H8= -28.58 H13-C10-C6-H8= 120.83 H13-C10-H7-H8= 89.3 H13-C10-N1-H9= -32.2 H9-H13-C10-C2= 31.66 H9-H13-C10-H4= -10.06 H9-H13-C10-H5= 75.12 C10-H13-H9-C6= 0. C10-H13-H9-H7= 36.08 C10-H13-H9-H8= -21.36 H13-H11-N1-C2=-163.25 H13-H11-N1-H3=-179.03 H13-H11-C2-H3= 77.55 H13-H11-N1-H4=-135. H13-H11-C2-H4= -93.94 H13-H11-N1-H5=-179.29 H13-H11-H5-C2= -20.95 H13-H11-H5-H3= 0.43 H13-H11-H5-H4= -57. H13-H11-N1-C6= -26.65 H11-H13-C6-C2= 0.28 H11-H13-C6-H3= -11.84 H11-H13-C6-H4= 23.06 C6-H13-H11-H5= 8.23 H13-H11-N1-H7= -59.33 H13-H11-C2-H7= -22.5 H11-H13-C6-H7= 94.4 H13-H11-N1-H8= -2.27 H13-H11-C2-H8= 12.53 H11-H13-C6-H8= -77.27 H13-H11-N1-H9= -0.28 H9-H13-H11-C2= -8.91 H9-H13-H11-H5= -0.43 H11-H13-H9-C6= 21.36 H11-H13-H9-H7= 57.44 H11-H13-H9-H8= 0. H13-C10-H11-N1=-120.12 H13-C10-H11-C2=-147.8 H13-C10-H11-H5=-147.89 H11-C10-H13-H9= 147.53 H12-H13-N1-C2= -39.11 H12-H13-N1-H3= -61.91 H13-H12-C2-H3= -68.68 H12-H13-N1-H4= -6.73 H13-H12-H4-C2= 18.12 H13-H12-H4-H3= 0.37 H12-H13-N1-H5= -65.82 H13-H12-C2-H5= 89.54 H13-H12-H4-H5= 54.02 H12-H13-N1-C6= 97.14 H12-H13-C6-C2= -55.88 H12-H13-C6-H3= -67.99 C6-H13-H12-H4= 39.32 H12-H13-N1-H7= 68.87 H13-H12-H7-C2= 96.11 H13-H12-H4-H7= -68.6 H13-H12-H7-C6= 35.96 H12-H13-N1-H8= 112.93 H13-H12-C2-H8= -59.87 H12-H13-C6-H8=-133.42 H13-H12-H7-H8= 53.72 H12-H13-N1-H9= 113.15 H9-H13-H12-C2= 60.93 H9-H13-H12-H4= 53.85 H12-H13-H9-C6= -36.08 H12-H13-H9-H7= 0. H12-H13-H9-H8= -57.44 H13-C10-H12-N1= 121.79 H13-C10-H12-C2= 151.89 H13-C10-H12-H4= 151.8 H13-C10-H12-C6= 91.55 H13-C10-H12-H7= 91.55 H12-C10-H13-H9= -95.99 H12-H13-H11-N1= 76.13 H12-H13-H11-C2= 66.98 H11-H13-H12-H4= -68.84 H12-H13-H11-H5= 75.46 H11-H13-H12-H7=-122.68H13-C10-H12-H11=-116.5 H14-N1-C2-H3= -59.37 H14-N1-C2-H4= 180. H14-N1-H3-H4= 155.47 H14-C2-H4-H3= 121.8 H14-N1-C2-H5= 59.37 H14-N1-H3-H5= 88.88 H14-C2-H5-H3= -81.71 H14-N1-H5-H4=-155.47 H14-C2-H5-H4= 161.83 H14-H5-H4-H3= 55.78 H14-N1-C6-C2= 113.06 H14-N1-C6-H3= 89.02 H14-C2-C6-H3= 83.52 H14-N1-C6-H4= 138.53 H14-C2-C6-H4=-168.43 H14-C6-H3-H4= 121.35 H14-C6-H3-H5= 65.21 H14-C6-H4-H5= 5.73 H14-N1-H7-C2= 118.84 H14-N1-H7-H4= 136.56 H14-C2-H4-H7= 30.24 H14-H3-H4-H7= 67.05 H14-H5-H4-H7= -12.84 H14-N1-C6-H7= 176.95 H14-C2-C6-H7=-168.65 H14-C6-H7-H4= -24.96 H7-C6-H14-H5= 20.08 H14-N1-H8-C2= 103.27 H14-N1-H8-H3= 87.23 H14-C2-H3-H8= -65.84 H14-H5-H3-H8= -48.56 H8-H14-H5-H4= -15.65 H14-N1-C6-H8= 56.37 H14-C2-C6-H8= 83.31 H14-C6-H8-H3= 62.55 H8-C6-H14-H5=-101.19 H14-N1-H8-H7=-160.02 H14-C2-H8-H7=-123.31 H14-H3-H8-H7=-108.51 H14-H8-H7-H4= -63.28 H7-H8-H14-H5= 59.8 H14-C6-H8-H7= 158.23 H9-H14-C2-H3= 100.47 H9-H14-C2-H4= -25.15 H9-H14-H3-H4= -62.12 H9-H14-C2-H5=-150.77 H9-H14-H5-H3= 65.32 H9-H14-H5-H4= 16.41 H14-N1-C6-H9= -62.49 H14-C2-C6-H9= -37.85 H9-C6-H14-H5= 150.4 H14-N1-H9-H7= 154.74 H14-C2-H7-H9= -5.7 H7-H9-H14-H3= 16.74 H14-H9-H7-H4= 12.53 H7-H9-H14-H5= -16.38 H14-C6-H9-H7=-160.69 H14-N1-H8-H9= -93.48 H14-C2-H8-H9= -67.24 H14-H3-H8-H9= -51.27 H9-H8-H14-H5= 110.54 H14-C6-H9-H8= 82.83 H14-H8-H9-H7=-121.93 H14-N1-C10-C2=-113.06 H14-N1-C10-H4=-138.53 H14-C2-C10-H4= 168.43 H14-C10-H4-H3= -5.73 H14-N1-C10-H5= -89.02 H14-C2-C10-H5= -83.52 H14-C10-H5-H3= -65.21 H14-C10-H5-H4=-121.35 H14-N1-C10-C6= 118.65 H14-C2-C10-C6= 75.15 H14-C10-C6-H3= 63.01 H14-C10-C6-H4= 97.7 H14-N1-C10-H7= 144.2 H14-C2-C10-H7= 101.23 H7-C10-H14-H3= -53.55 H14-C10-H4-H7= -89.67 H14-C10-C6-H7= 164.71 C10-H14-H3-H8= 80.09 H8-H14-C10-H4= 55.86 H8-H14-C10-H5= 87.7 H14-C10-C6-H8= 33.5 H14-C10-H7-H8= 2.19 H14-N1-C10-H9= 94.69 H14-C2-C10-H9= 66.62 H9-C10-H14-H3= -86.19 H14-C10-C6-H9= -87.33 H14-C10-H9-H7= 119.01 H14-C10-H9-H8= 62.85 H14-N1-H11-C2=-103.27 H11-H14-H3-H4= 15.65 H14-N1-H11-H5= -87.23 H14-C2-H5-H11= 65.84 H11-H14-C6-H3= -87.7 H11-H14-C6-H4= -55.86 H11-H5-H14-C6= -80.09 H11-H14-C6-H7= -32.08 H11-H14-H3-H8= 101.82 H11-H5-H14-H8=-101.82 H11-H14-C6-H8=-153.35 H11-H14-H8-H7= 11.81 H11-C2-H14-H9= -84.83 H11-H5-H14-H9= -69.76 H11-H14-C6-H9= 98.24 H11-H14-H9-H7= -63.75 H11-H14-H8-H9= 62.55 H14-N1-C10-H11= -56.37 H14-C2-C10-H11= -83.31 H11-C10-H14-H3= 101.19 H14-C10-H11-H5= -62.55 H11-C10-H14-H8= 153.35 H14-N1-H12-C2=-118.84 H14-N1-H12-H4=-136.56 H14-C2-H4-H12= -30.24 H14-H3-H4-H12= 12.84 H14-H5-H4-H12= -67.05 H14-N1-H12-C6= 126.77 H14-C2-H12-C6= 63.71 H14-C6-H4-H12= 89.67 H12-C6-H14-H5= 53.55 H14-N1-H12-H7= 144.54 H14-C2-H7-H12= -89.43 H14-C6-H7-H12= 35.29 H14-H8-H7-H12= -9.17 H12-C2-H14-H9= -53.83 H14-H9-H7-H12= 66.37 H14-N1-C10-H12=-176.95 H14-C2-C10-H12= 168.65 H12-C10-H14-H3= -20.08 H14-C10-H12-H4= 24.96 H14-C10-H12-C6= -35.29 H14-C10-H12-H7= -35.29 H12-C10-H14-H8= 32.08 H14-N1-H11-H12= 160.02 H14-C2-H11-H12= 123.31 H12-H11-H14-H3= -59.8 H14-H11-H12-H4= 63.28 H14-H5-H11-H12= 108.51 H14-C6-H12-H11= -2.19 H14-H11-H12-H7= 9.17 H12-H11-H14-H8= -11.81 H12-H11-H14-H9= 19.49H14-C10-H12-H11= 116.67 H13-H14-C2-H3= 150.77 H13-H14-C2-H4= 25.15 H13-H14-H3-H4= -16.41 H13-H14-C2-H5=-100.47 H13-H14-H5-H3= 111.03 H13-H14-H5-H4= 62.12 H14-N1-H13-C6= 108.12 H14-C2-C6-H13= -66.62 H13-C6-H14-H5= 86.19 H13-H14-C2-H7= 53.83 H13-H14-C2-H8= 84.83 H13-H14-H3-H8= 69.76 H13-H14-H8-H7= -19.49 H14-N1-H13-H9= 92.11 H9-H13-H14-C2= -81.51 H9-H13-H14-H3= -70.86 H9-H13-H14-H5=-103.98 H14-C6-H9-H13= -64.7 H14-H13-H9-H7= 105.4 H14-H8-H9-H13= -46.04 H14-N1-C10-H13= 62.49 H14-C2-C10-H13= 37.85 H13-C10-H14-H3=-150.4 H14-C10-H13-C6= 64.7 H13-C10-H14-H8= -98.24 H14-C10-H13-H9= 64.7 H14-N1-H11-H13= 93.48 H14-C2-H11-H13= 67.24 H13-H11-H14-H3=-110.54 H14-H5-H11-H13= 51.27 H14-C6-H13-H11= -62.85 H13-H11-H14-H8= -62.55 H14-H11-H13-H9= 46.04 H14-C10-H13-H11= -82.83 H14-N1-H13-H12=-154.74 H14-C2-H12-H13= 5.7 H12-H13-H14-H3= 16.38 H14-H13-H12-H4= -12.53 H12-H13-H14-H5= -16.74 H14-C6-H13-H12=-119.01 H14-H13-H12-H7= -66.37 H12-H13-H14-H8= 63.75 H14-C10-H13-H12= 160.69H14-H11-H13-H12= 121.93 S15-H14-N1-C2= 0. S15-H14-N1-H3= -24.79 S15-H14-C2-H3= -54.38 S15-H14-N1-H4= 0. S15-H14-C2-H4= 180. S15-H14-H3-H4= 154.08 S15-H14-N1-H5= 24.79 S15-H14-C2-H5= 54.38 S15-H14-H5-H3=-105.17 S15-H14-H5-H4=-154.08 S15-H14-N1-C6=-119.18 S15-H14-C2-C6=-146.85 S15-H14-C6-H3= 109.58 S15-H14-C6-H4= 141.42 S15-H14-N1-H7=-117.11 S15-H14-C2-H7=-151.32 S15-H14-C6-H7= 165.2 S15-H14-N1-H8= -95.23 S15-H14-C2-H8=-120.32 S15-H14-H3-H8=-119.74 S15-H14-C6-H8= 43.93 S15-H14-H8-H7=-166.62 S15-H14-N1-H9=-144.82 S15-H14-C6-H9= -64.48 S15-H14-H9-H7= 152.33 S15-H14-H8-H9=-115.87 S15-H14-N1-C10= 119.18 S15-H14-C2-C10= 146.85 S15-H14-C10-H4=-141.42 S15-H14-C10-H5=-109.58 S15-H14-C10-C6= 155.33 S15-H14-C10-H7= 161.32 S15-H14-C10-H9= 128.69 S15-H14-N1-H11= 95.23 S15-H14-C2-H11= 120.32 S15-H14-H5-H11= 119.74S15-H14-C10-H11= -43.93 S15-H14-N1-H12= 117.11 S15-H14-C2-H12= 151.32 S15-H14-C6-H12=-161.32 S15-H14-C10-H12=-165.2 S15-H14-H11-H12= 166.62 S15-H14-N1-H13= 144.82 S15-H14-C6-H13=-128.69 S15-H14-H13-H9= 120.43S15-H14-C10-H13= 64.48 S15-H14-H11-H13= 115.87S15-H14-H13-H12=-152.33 H16-H14-N1-C2= 180. H16-H14-N1-H3= 155.21 H16-H14-C2-H3= 125.62 H16-H14-N1-H4= 180. H16-H14-C2-H4= 0. H16-H14-H3-H4=-163.84 H16-H14-N1-H5=-155.21 H16-H14-C2-H5=-125.62 H16-H14-H5-H3=-147.25 H16-H14-H5-H4= 163.84 H16-H14-N1-C6= 60.82 H16-H14-C2-C6= 33.15 H16-H14-C6-H3= 154.23 H16-H14-C6-H4=-173.94 H16-H14-N1-H7= 62.89 H16-H14-C2-H7= 28.68 H16-H14-C6-H7=-150.16 H16-H14-N1-H8= 84.77 H16-H14-C2-H8= 59.68 H16-H14-H3-H8= -77.66 H16-H14-C6-H8= 88.57 H16-H14-H8-H7=-119.98 H16-H14-N1-H9= 35.18 H16-H14-C6-H9= -19.83 H16-H14-H9-H7= 175.24 H16-H14-H8-H9= -69.24 H16-H14-N1-C10= -60.82 H16-H14-C2-C10= -33.15 H16-H14-C10-H4= 173.94 H16-H14-C10-H5=-154.23 H16-H14-C10-C6= 110.69 H16-H14-C10-H7= 116.68 H16-H14-C10-H9= 84.05 H16-H14-N1-H11= -84.77 H16-H14-C2-H11= -59.68 H16-H14-H5-H11= 77.66H16-H14-C10-H11= -88.57 H16-H14-N1-H12= -62.89 H16-H14-C2-H12= -28.68 H16-H14-C6-H12=-116.68 H16-H14-C10-H12= 150.16H16-H14-H11-H12= 119.98 H16-H14-N1-H13= -35.18 H16-H14-C6-H13= -84.05 H16-H14-H13-H9= 97.52H16-H14-C10-H13= 19.83 H16-H14-H11-H13= 69.24H16-H14-H13-H12=-175.24 H16-S15-H14-N1= 180. H16-S15-H14-C2= 180. H16-S15-H14-H3= 156.69 H16-S15-H14-H5=-156.69 H16-S15-H14-C6= 67.83 H16-S15-H14-H8= 88.89 H16-S15-H14-H9= 37.89 H16-S15-H14-C10= -67.83H16-S15-H14-H11= -88.89H16-S15-H14-H13= -37.89 Internal coordinates for the vibr. average structure at 298.15K (Sa) Interatomic distances: 1 2 3 4 5 1 N 0.000000 2 C 1.399282 0.000000 3 H 1.999577 0.996073 0.000000 4 H 1.979699 0.966850 1.581171 0.000000 5 H 1.999577 0.996073 1.584061 1.581170 0.000000 6 C 1.369658 2.331496 2.569672 2.625026 3.191864 7 H 1.968013 2.626497 2.935306 2.553733 3.550579 8 H 1.949275 2.512833 2.341314 2.886099 3.409237 9 H 1.996562 3.225733 3.503807 3.571788 3.978350 10 C 1.369658 2.331496 3.191864 2.625026 2.569672 11 H 1.949275 2.512833 3.409237 2.886099 2.341314 12 H 1.968013 2.626497 3.550579 2.553733 2.935306 13 H 1.996562 3.225733 3.978350 3.571788 3.503807 14 H 2.231127 2.809336 2.845877 3.748204 2.845877 15 S 3.489356 4.015841 3.932344 4.972150 3.932344 16 H 4.110726 3.407661 2.947349 4.169925 2.947349 6 7 8 9 10 6 C 0.000000 7 H 0.973100 0.000000 8 H 1.004013 1.577156 0.000000 9 H 1.025060 1.595974 1.661990 0.000000 10 C 2.263030 2.578368 3.127530 2.474518 0.000000 11 H 3.127530 3.500572 3.876838 3.384078 1.004013 12 H 2.578368 2.519214 3.500572 2.862490 0.973100 13 H 2.474518 2.862490 3.384078 2.241459 1.025060 14 H 2.957257 3.878460 2.977937 3.129303 2.957256 15 S 4.095456 5.049914 4.005344 4.106391 4.095456 16 H 5.004362 5.664896 4.696329 5.649297 5.004362 11 12 13 14 15 11 H 0.000000 12 H 1.577156 0.000000 13 H 1.661990 1.595974 0.000000 14 H 2.977937 3.878460 3.129303 0.000000 15 S 4.005344 5.049914 4.106391 1.266498 0.000000 16 H 4.696329 5.664896 5.649297 3.092490 3.308212 16 16 H 0.000000 Interatomic angles: N1-C2-H3=112.0868 N1-C2-H4=112.2928 N1-H4-H3= 67.25 H3-C2-H4=107.3114 N1-C2-H5=112.0868 N1-H5-H3= 66.6655 H3-C2-H5=105.3395 N1-H4-H5= 67.25 H4-C2-H5=107.3114 H3-H4-H5= 60.121 C2-N1-C6=114.7033 H3-N1-C6= 97.6476 H3-C2-C6= 92.1615 H4-N1-C6=101.6555 H4-C2-C6= 96.6244 H4-H3-C6= 74.2003 H5-N1-C6=141.9561 H5-C2-C6=144.049 H5-H3-C6= 97.5917 H5-H4-C6= 95.5104 C2-N1-H7=101.1751 H3-N1-H7= 95.429 H3-C2-H7= 97.9687 H4-N1-H7= 80.6144 C2-H4-H7= 83.5134 H3-H4-H7= 87.1209 H5-N1-H7=126.9883 H5-C2-H7=154.3304 H5-H3-H7= 99.1659 H5-H4-H7=116.3539 N1-C6-H7=113.202 C2-C6-H7= 96.5257 H3-C6-H7=102.3058 H4-H7-C6= 83.3249 C2-N1-H8= 95.8569 H3-N1-H8= 72.7149 C2-H3-H8= 88.0393 H4-N1-H8= 94.5383 H4-C2-H8=102.8474 H4-H3-H8= 92.6918 H5-N1-H8=119.384 H5-C2-H8=149.5711 H5-H3-H8=119.3166 H5-H4-H8= 94.986 N1-C6-H8=109.4468 C2-C6-H8= 88.4139 H3-H8-C6= 91.3824 H4-C6-H8= 94.6875 N1-H8-H7= 66.8829 C2-H8-H7= 76.1063 H3-H8-H7= 95.0248 H4-H7-H8= 85.1618 H7-C6-H8=105.8126 C2-N1-H9=142.9781 H3-N1-H9=122.5169 H4-N1-H9=127.8648 H5-N1-H9=169.1835 N1-C6-H9=112.1689 C2-C6-H9=145.0692 H3-C6-H9=151.3402 H4-C6-H9=153.4993 N1-H7-H9= 67.2034 C2-H7-H9= 96.5734 H3-H7-H9= 96.8255 H4-H7-H9=116.908 H7-C6-H9=105.9872 N1-H8-H9= 66.5773 C2-H8-H9= 99.154 H3-H8-H9=121.21 H4-H8-H9=100.0002 H8-C6-H9=109.9829 H8-H7-H9= 63.1677 C2-N1-C10=114.7033 H3-N1-C10=141.9561 H3-C2-C10=144.049 H4-N1-C10=101.6555 H4-C2-C10= 96.6244 H3-H4-C10= 95.5104 H5-N1-C10= 97.6476 H5-C2-C10= 92.1615 H3-H5-C10= 97.5917 H4-H5-C10= 74.2003 C6-N1-C10=111.4064 C2-C10-C6= 60.9667 H3-C6-C10= 82.4083 H4-C10-C6= 64.4658 H5-C10-C6= 82.4083 H7-N1-C10= 99.5989 C2-C10-H7= 64.4505 H3-H7-C10= 70.4064 H4-H7-C10= 61.5242 H5-C10-H7= 87.2118 H7-C6-C10= 97.564 H8-N1-C10=140.2574 H8-C2-C10= 80.3272 H8-H4-C10= 68.9642 H8-C6-C10=143.4828 H8-H7-C10= 94.5561 H9-N1-C10= 92.7354 C2-C10-H9= 84.2614 H4-C10-H9= 88.8694 H5-C10-H9=104.1124 H9-C6-C10= 89.3971 H7-H9-C10= 75.1644 H8-H9-C10= 96.2538 C2-N1-H11= 95.8569 H3-N1-H11=119.384 H3-C2-H11=149.5711 H4-N1-H11= 94.5383 H4-C2-H11=102.8474 H3-H4-H11= 94.986 H5-N1-H11= 72.7149 C2-H5-H11= 88.0393 H3-H5-H11=119.3166 H4-H5-H11= 92.6918 C6-N1-H11=140.2574 C6-C2-H11= 80.3272 C6-H4-H11= 68.9642 H7-N1-H11=126.6632 H7-C2-H11= 85.8345 H7-H4-H11= 79.8522 H8-N1-H11=167.9006 H8-C2-H11=100.9609 H8-H4-H11= 84.3875 H9-N1-H11=118.0987 N1-C10-H11=109.4468 C2-C10-H11= 88.4139 H4-C10-H11= 94.6875 H5-H11-C10= 91.3824 C6-C10-H11=143.4828 H7-C10-H11=152.6331 H9-C10-H11=150.4064 C2-N1-H12=101.1751 H3-N1-H12=126.9883 H3-C2-H12=154.3303 H4-N1-H12= 80.6144 C2-H4-H12= 83.5134 H3-H4-H12=116.3539 H5-N1-H12= 95.4291 H5-C2-H12= 97.9687 H3-H5-H12= 99.1659 H5-H4-H12= 87.1209 C6-N1-H12= 99.5988 C2-C6-H12= 64.4505 H3-C6-H12= 87.2118 H4-H12-C6= 61.5242 H5-H12-C6= 70.4064 H7-N1-H12= 79.5896 C2-H12-H7= 61.3422 H3-H7-H12= 80.8341 H4-H12-H7= 60.4461 H5-H12-H7= 80.8341 C6-H7-H12= 82.436 H8-N1-H12=126.6632 H8-C2-H12= 85.8345 H8-H4-H12= 79.8522 H8-C6-H12=152.6331 H8-H7-H12=115.4931 H9-N1-H12= 92.4397 C2-H12-H9= 71.838 H4-H12-H9= 82.3046 H5-H12-H9= 86.6479 H9-C6-H12= 95.3746 H9-H7-H12= 85.008 H8-H9-H12= 97.8403 N1-C10-H12=113.202 C2-C10-H12= 96.5257 H4-H12-C10= 83.3249 H5-C10-H12=102.3058 C6-C10-H12= 97.564 H7-H12-C10= 82.436 H9-C10-H12=103.4931 N1-H11-H12= 66.8829 C2-H11-H12= 76.1063 H4-H12-H11= 85.1618 H5-H11-H12= 95.0248 C6-H12-H11= 94.5561 H7-H12-H11=115.4931 H9-H12-H11= 94.8966 H11-C10-H12=105.8126 C2-N1-H13=142.9781 H3-N1-H13=169.1835 H4-N1-H13=127.8648 H5-N1-H13=122.5169 C6-N1-H13= 92.7354 C2-C6-H13= 84.2614 H3-C6-H13=104.1124 H4-C6-H13= 88.8694 H7-N1-H13= 92.4397 C2-H7-H13= 71.838 H3-H7-H13= 86.6479 H4-H7-H13= 82.3046 H7-C6-H13=103.4931 H8-N1-H13=118.0986 H8-C6-H13=150.4064 H8-H7-H13= 94.8966 H9-N1-H13= 68.2956 C6-H9-H13= 90.6029 H7-H9-H13= 94.992 H8-H9-H13=119.4717 N1-C10-H13=112.1689 C2-C10-H13=145.0692 H4-C10-H13=153.4993 H5-C10-H13=151.3402 C6-C10-H13= 89.3971 H7-C10-H13= 95.3746 H9-H13-C10= 90.6029 N1-H11-H13= 66.5773 C2-H11-H13= 99.154 H4-H11-H13=100.0002 H5-H11-H13=121.21 C6-H13-H11= 96.2538 H7-H13-H11= 97.8403 H9-H13-H11=119.4717 H11-C10-H13=109.9829 N1-H12-H13= 67.2034 C2-H12-H13= 96.5734 H4-H12-H13=116.908 H5-H12-H13= 96.8255 C6-H13-H12= 75.1644 H7-H12-H13= 85.008 H9-H13-H12= 94.992 H12-C10-H13=105.9872 H11-H12-H13= 63.1677 C2-N1-H14= 98.8112 H3-N1-H14= 84.3579 H3-C2-H14= 81.9316 H4-N1-H14=125.6756 H4-C2-H14=163.996 H4-H3-H14=112.5407 H5-N1-H14= 84.3579 H5-C2-H14= 81.9316 H5-H3-H14= 73.8408 H4-H5-H14=112.5407 C6-N1-H14=108.028 C6-C2-H14= 69.5225 C6-H3-H14= 65.9659 H4-C6-H14= 84.1328 H5-H14-C6= 66.7053 H7-N1-H14=134.8323 H7-C2-H14= 90.9769 H7-H3-H14= 84.2543 H7-C6-H14=158.3707 H8-N1-H14= 90.5962 H8-C2-H14= 67.7827 H8-H3-H14= 69.2899 H4-H8-H14= 79.4452 H5-H14-H8= 71.6211 H8-C6-H14= 81.4261 H7-H8-H14=113.1104 H9-N1-H14= 95.3349 H9-C6-H14= 89.9662 H9-H8-H14= 79.3003 C10-N1-H14=108.028 C10-C2-H14= 69.5225 H3-H14-C10= 66.7053 H4-C10-H14= 84.1328 C10-H5-H14= 65.9659 C6-C10-H14= 67.5037 H7-C10-H14= 88.6815 H8-H14-C10= 63.5976 H9-C10-H14= 69.7064 H11-N1-H14= 90.5962 H11-C2-H14= 67.7827 H3-H14-H11= 71.6211 H4-H11-H14= 79.4452 H11-H5-H14= 69.2899 C6-H14-H11= 63.5976 H8-H14-H11= 81.223 H11-C10-H14= 81.4261 H12-N1-H14=134.8323 H12-C2-H14= 90.9769 H12-H5-H14= 84.2543 H12-C6-H14= 88.6815 H12-C10-H14=158.3707 H12-H11-H14=113.1104 H13-N1-H14= 95.3349 H13-C6-H14= 69.7064 H13-C10-H14= 89.9662 H13-H11-H14= 79.3003 N1-H14-S15=171.8001 C2-H14-S15=158.7143 H3-H14-S15=143.043 H5-H14-S15=143.043 C6-H14-S15=149.0382 H8-H14-S15=137.6046 C10-H14-S15=149.0382 H11-H14-S15=137.6046 N1-H3-H16=110.9419 C2-H3-H16=109.2224 H4-H3-H16=131.7083 N1-H5-H16=110.9419 C2-H5-H16=109.2224 H5-H3-H16= 74.4115 H4-H5-H16=131.7084 C6-H3-H16=130.0838 H7-H3-H16=148.7234 H8-H3-H16=124.852 C10-H5-H16=130.0838 H11-H5-H16=124.852 H12-H5-H16=148.7234 H14-H3-H16= 64.4988 H14-H5-H16= 64.4988 Dihedral angles: H4-C2-H3-N1= 123.73 H5-C2-H3-N1=-122.15 H5-C2-H4-N1= 123.6 H5-H4-H3-N1= -75.95 H5-C2-H4-H3=-112.79 C6-N1-C2-H3= 55.48 C6-N1-C2-H4= -65.42 C6-N1-H4-H3= 89.59 C6-C2-H4-H3= 94.36 C6-N1-C2-H5= 173.69 C6-N1-H5-H3= 24.68 C6-C2-H5-H3=-116.41 C6-N1-H4-H5= 155.39 C6-C2-H5-H4= 129.46 C6-H3-H4-H5=-108.81 H7-N1-C2-H3= 80.17 H7-N1-C2-H4= -40.72 H7-N1-H4-H3= 106.65 H7-H4-C2-H3= -93.84 H7-N1-C2-H5=-161.62 H7-N1-H5-H3= 56.79 H7-C2-H5-H3=-154.5 H7-N1-H4-H5= 172.45 H7-H4-C2-H5= 153.37 H7-H4-H5-H3= -69.56 H7-C6-N1-C2= 64.39 H7-C6-N1-H3= 86.95 H7-C6-C2-H3= 106.35 H7-C6-N1-H4= 39.58 H7-C6-C2-H4= -1.35 C6-H7-H4-H3= -38.17 H7-C6-N1-H5= 69.11 H7-C6-C2-H5=-133.45 H7-C6-H3-H5= -96.13 C6-H7-H4-H5= 16.27 H8-N1-C2-H3= 32.41 H8-N1-C2-H4= -88.48 H8-N1-H4-H3= 61.1 H8-H3-C2-H4= 97.36 H8-N1-C2-H5= 150.62 H8-N1-H5-H3= -0.06 H8-H3-C2-H5=-148.52 H8-N1-H4-H5= 126.9 H8-C2-H5-H4= 172.1 H8-H3-H4-H5=-122.63 H8-C6-N1-C2= -53.37 H8-C6-N1-H3= -30.8 H8-C6-C2-H3= 0.62 H8-C6-N1-H4= -78.18 H8-C6-C2-H4=-107.09 C6-H8-H3-H4= 36.04 H8-C6-N1-H5= -48.65 H8-C6-C2-H5= 120.81 C6-H8-H3-H5= -20.68 H8-C6-H4-H5= 89.48 H7-H8-N1-C2= 99.8 H7-H8-N1-H3= 114.82 H7-H8-H3-C2= -35.68 H7-H8-N1-H4= 72.86 H7-H8-C2-H4= 39.43 H7-H8-H3-H4= -0.26 H7-H8-N1-H5= 114.86 H7-H8-C2-H5=-132.83 H7-H8-H3-H5= -56.98 H8-H7-H4-H5= 54.2 H8-C6-H7-N1= 119.86 H8-C6-H7-C2= 90.2 H7-C6-H8-H3= -96.6 H8-C6-H7-H4= 90.71 H9-N1-C2-H3= 52.1 H9-N1-C2-H4= -68.79 H9-N1-H4-H3= 101.78 H9-N1-C2-H5= 170.32 H9-N1-H5-H3= 1.34 H9-N1-H4-H5= 167.58 H9-C6-N1-C2=-175.73 H9-C6-N1-H3=-153.16 H9-C6-C2-H3=-123.26 H9-C6-N1-H4= 159.47 H9-C6-C2-H4= 129.03 H9-C6-H3-H4= 130.32 H9-C6-N1-H5=-171.01 H9-C6-C2-H5= -3.07 H9-C6-H3-H5= 74.57 H9-C6-H4-H5= -69.42 H9-H7-N1-C2=-157.39 H9-H7-N1-H3=-130.21 H9-H7-C2-H3= -91.89 H9-H7-N1-H4=-174.78 H9-H7-H4-C2= -19.88 H9-H7-H4-H3= -56.81 H9-H7-N1-H5=-167.89 H9-H7-C2-H5= 63.32 H9-H7-H3-H5= 83.8 H9-H7-H4-H5= -2.37 H9-C6-H7-N1=-123.36 H9-C6-H7-C2=-153.02 H9-C6-H7-H3=-175.38 H9-C6-H7-H4=-152.51 H9-H8-N1-C2= 164.6 H9-H8-N1-H3= 179.61 H9-H8-H3-C2= 20.83 H9-H8-N1-H4= 137.65 H9-H8-C2-H4= 94.14 H9-H8-H3-H4= 56.25 H9-H8-N1-H5= 179.66 H9-H8-C2-H5= -78.12 H9-H8-H3-H5= -0.47 H9-H8-H4-H5= -86.63 H9-C6-H8-N1= 123.66 H9-C6-H8-C2= 149.61 H9-C6-H8-H3= 149.35 H9-C6-H8-H4= 170.15 H9-H7-H8-N1= 75.67 H9-H7-H8-C2= 109.88 H9-H7-H8-H3= 123.65 H9-H7-H8-H4= 123.49 H9-C6-H8-H7=-114.05 C10-N1-C2-H3=-173.69 C10-N1-C2-H4= 65.42 C10-N1-H4-H3=-155.39 C10-C2-H4-H3= 152.85 C10-N1-C2-H5= -55.48 C10-N1-H5-H3= 164.95 C10-C2-H5-H3=-148.25 C10-N1-H4-H5= -89.59 C10-C2-H5-H4= 97.62 C10-H5-H4-H3= 108.81 C10-N1-C6-C2=-132.41 C10-N1-C6-H3=-154.97 C6-C10-C2-H3= 38.4 C10-N1-C6-H4=-107.6 C6-C10-C2-H4= -93.7 C10-C6-H3-H4= 55.74 C6-C10-C2-H5= 158.6 C10-C6-H3-H5= 0. C6-C10-H5-H4= -55.74 C10-N1-H7-C2=-117.74 C10-N1-H7-H3=-144.92 H7-C10-C2-H3= 62.86 C10-N1-H7-H4=-100.35 C10-C2-H4-H7= 59.01 C10-H7-H4-H3= -98.09 H7-C10-C2-H5=-176.95 H7-C10-H5-H3= 21.53 C10-H5-H4-H7= 39.25 C10-N1-C6-H7= -68.02 H7-C6-C10-C2= 93.29 C10-C6-H7-H3= -83.83 C10-C6-H7-H4= -60.96 H7-C6-C10-H5= 101.49 C10-N1-H8-C2=-141.3 C10-N1-H8-H3=-156.32 C10-C2-H3-H8= -32.1 C10-N1-H8-H4=-114.36 C10-C2-H8-H4= -94.66 C10-H4-H3-H8= -59.02 C10-H5-H3-H8= 8. C10-H5-H4-H8= 65.57 C10-N1-C6-H8= 174.22 H8-C6-C10-C2= -36.6 C10-C6-H8-H3= 31.17 H8-C6-C10-H4= -60.46 H8-C6-C10-H5= -28.4 C10-N1-H8-H7= -41.5 C10-C2-H8-H7= -55.22 C10-H7-H8-H3= 61.03 C10-H7-H8-H4= 60.87 H8-H7-C10-H5= -59.58 C10-C6-H8-H7= 127.76 H9-C10-C2-H3= 30.48 H9-C10-C2-H4=-101.62 H9-C10-H4-H3= 61.1 H9-C10-C2-H5= 150.67 H9-C10-H5-H3= -11.39 H9-C10-H5-H4= -67.13 C10-N1-C6-H9= 51.86 H9-C6-C10-C2=-160.66 H9-C6-C10-H4= 175.47 H9-C6-C10-H5=-152.46 C10-N1-H7-H9= 84.87 H7-H9-C10-C2= 53.85 C10-H9-H7-H3= -65.66 C10-H9-H7-H4= -38.69 H7-H9-C10-H5= 65.13 C10-C6-H9-H7= -97.7 C10-N1-H8-H9= 23.29 H8-H9-C10-C2= -0.51 C10-H9-H8-H3= -7.72 H8-H9-C10-H4= -21.52 H8-H9-C10-H5= 10.77 C10-C6-H9-H8= 148.36 C10-H9-H7-H8=-107.43 H11-N1-C2-H3=-150.62 H11-N1-C2-H4= 88.48 H11-N1-H4-H3=-126.9 H11-C2-H4-H3= 175.9 H11-N1-C2-H5= -32.41 H11-N1-H5-H3=-179.95 H11-H5-C2-H3= 148.52 H11-N1-H4-H5= -61.1 H11-H5-C2-H4= -97.36 H11-H5-H4-H3= 122.63 H11-N1-C6-C2=-136.8 H11-N1-C6-H3=-159.36 H11-C2-C6-H3= 150.33 H11-N1-C6-H4=-111.99 H11-C2-C6-H4=-101.96 H11-H4-H3-C6= -65.57 H11-H5-C2-C6= 32.1 H11-H5-H3-C6= -8. H11-H5-H4-C6= 59.02 H11-N1-H7-C2=-106.06 H11-N1-H7-H3=-133.25 H11-C2-H7-H3= 149.63 H11-N1-H7-H4= -88.68 H11-C2-H4-H7= 82.06 H11-H4-H7-H3= 95.59 H11-H5-C2-H7= -5.99 H11-H5-H3-H7= -27.04 H11-H5-H4-H7= 53.07 H11-N1-C6-H7= -72.41 H11-C2-C6-H7=-103.32 H11-H4-H7-C6= 57.42 H11-N1-H8-C2=-165.45 H11-N1-H8-H3= 179.54 H11-C2-H3-H8= -74.74 H11-N1-H8-H4=-138.5 H11-C2-H8-H4=-106.05 H11-H4-H3-H8= -79.38 H11-H5-C2-H8= 74.74 H11-H5-H3-H8= 0. H11-H5-H4-H8= 79.38 H11-N1-C6-H8= 169.83 H11-C2-C6-H8= 150.95 H11-H4-C6-H8= 137.58 H11-N1-H8-H7= -65.64 H11-C2-H8-H7= -66.62 H11-H4-H7-H8= 95.35 H11-N1-C6-H9= 47.48 H11-C2-C6-H9= 27.07 H11-H4-C6-H9= -21.31 H11-N1-H7-H9= 96.54 H11-C2-H7-H9= 57.74 H11-H4-H7-H9= 38.78 H11-N1-H8-H9= -0.85 H11-C2-H8-H9= -11.91 H11-H4-H8-H9= -33.47 H11-C10-N1-C2= 53.37 H11-C10-N1-H3= 48.65 H11-C10-C2-H3=-120.81 H11-C10-N1-H4= 78.18 H11-C10-C2-H4= 107.09 H11-C10-H4-H3= -89.48 H11-C10-N1-H5= 30.8 H11-C10-C2-H5= -0.62 C10-H11-H5-H3= 20.68 C10-H11-H5-H4= -36.04 H11-C10-N1-C6=-174.22 H11-C10-C6-C2= 36.6 H11-C10-C6-H3= 28.4 H11-C10-C6-H4= 60.46 C6-C10-H11-H5= -31.17 H11-C10-N1-H7= 160.48 H11-C10-H7-C2= -8. H11-C10-H7-H3= -18.85 H11-C10-H7-H4= 15.58 H7-C10-H11-H5= 7.48 H11-C10-C6-H7= 129.89 H11-C10-N1-H8=-169.83 H11-C10-C2-H8=-150.95 H11-C10-H4-H8=-137.58 H11-C10-C6-H8= 0. H11-C10-H7-H8= -66.4 H11-C10-N1-H9=-152.23 H9-C10-H11-H5= -75.18 H11-C10-C6-H9=-124.06 H11-C10-H9-H7= 130.36 H11-C10-H9-H8= 76. H12-N1-C2-H3= 161.62 H12-N1-C2-H4= 40.72 H12-N1-H4-H3=-172.45 H12-H4-C2-H3=-153.37 H12-N1-C2-H5= -80.17 H12-N1-H5-H3= 137.83 H12-C2-H5-H3=-169.15 H12-N1-H4-H5=-106.65 H12-H4-C2-H5= 93.84 H12-H4-H5-H3=-122.79 H12-N1-C6-C2=-107.11 H12-N1-C6-H3=-129.67 H12-C6-C2-H3= 176.95 H12-N1-C6-H4= -82.3 H12-H4-C2-C6= -59.01 H12-H4-H3-C6= -39.25 H12-C6-C2-H5= -62.86 H12-C6-H3-H5= -21.53 C6-H12-H4-H5= 98.09 H12-N1-H7-C2= -99.47 H12-N1-H7-H3=-126.66 H7-H12-C2-H3= 17.31 H12-N1-H7-H4= -82.09 H7-H12-H4-C2= 86.3 H7-H12-H4-H3= 68.79 H7-H12-C2-H5= 172.52 H12-H7-H3-H5= 0. H7-H12-H4-H5= 123.23 H12-N1-C6-H7= -42.72 H12-H7-C6-C2= 61.47 H12-H7-C6-H3= 83.83 C6-H7-H12-H4= -86.59 C6-H7-H12-H5= -59.47 H12-N1-H8-C2=-108.62 H12-N1-H8-H3=-123.63 H12-C2-H3-H8= 5.99 H12-N1-H8-H4= -81.67 H12-H4-C2-H8= -82.06 H12-H4-H3-H8= -53.07 H12-H5-H3-H8= 27.04 H12-N1-C6-H8=-160.48 H12-C6-H8-C2= -7.21 H12-C6-H8-H3= -7.48 H8-C6-H12-H4= -15.58 H8-C6-H12-H5= 18.85 H12-N1-H8-H7= -8.81 H12-H7-H8-C2= 40.32 H12-H7-H8-H3= 54.09 H8-H7-H12-H4= -67.8 H8-H7-H12-H5= -40.69 H12-H7-C6-H8= 151.67 H9-H12-C2-H3= -17.8 H9-H12-H4-C2= 58.93 H9-H12-H4-H3= 41.42 H9-H12-C2-H5= 137.41 H9-H12-H5-H3= -33.46 H9-H12-H4-H5= 95.86 H12-N1-C6-H9= 77.17 H9-C6-H12-H4=-173.78 H9-C6-H12-H5=-139.35 H12-N1-H7-H9= 103.14 H9-H7-H12-C2=-100.29 H9-H7-H12-H4=-124.87 H9-H7-H12-H5= -97.75 H12-H7-C6-H9= -91.55 H12-N1-H8-H9= 55.98 H12-C2-H8-H9= 20.53 H12-H9-H8-H3= -27.11 H8-H9-H12-H4= -0.46 H8-H9-H12-H5= 31.96 H12-C6-H9-H8= 169.53 H12-H7-H9-H8= 121.89 H12-C10-N1-C2= -64.39 H12-C10-N1-H3= -69.11 H12-C10-C2-H3= 133.45 H12-C10-N1-H4= -39.58 H12-C10-C2-H4= 1.35 C10-H12-H4-H3= -16.27 H12-C10-N1-H5= -86.95 H12-C10-C2-H5=-106.35 H12-C10-H5-H3= 96.13 C10-H12-H4-H5= 38.17 H12-C10-N1-C6= 68.02 H12-C10-C6-C2= -93.29 H12-C10-C6-H3=-101.49 C6-C10-H12-H4= 60.96 H12-C10-N1-H7= 42.72 H7-H12-C10-C2= -61.47 C10-H12-H7-H3= 59.47 C10-H12-H7-H4= 86.59 H7-H12-C10-H5= -83.83 H12-C10-C6-H7= 0. H12-C10-N1-H8= 72.41 H12-C10-C2-H8= 103.32 C10-H12-H4-H8= -57.42 H12-C10-C6-H8=-129.89 C10-H12-H7-H8= 18.79 H12-C10-N1-H9= 90.01 H9-C10-H12-H4= 85.13 H12-C10-C6-H9= 106.05 H12-C10-H9-H7= -41.5 H12-C10-H9-H8= -95.87 H12-H11-N1-C2= -99.8 H12-H11-N1-H3=-114.86 H12-H11-C2-H3= 132.83 H12-H11-N1-H4= -72.86 H12-H11-C2-H4= -39.43 H11-H12-H4-H3= -54.2 H12-H11-N1-H5=-114.82 H12-H11-H5-C2= 35.68 H12-H11-H5-H3= 56.98 H12-H11-H5-H4= 0.26 H12-H11-N1-C6= 41.5 H12-H11-C2-C6= 55.22 H11-H12-C6-H3= 59.58 H11-H12-C6-H4= 81.98 C6-H12-H11-H5= -61.03 H12-H11-N1-H7= 8.81 H7-H12-H11-C2= -40.32 H11-H12-H7-H3= 40.69 H11-H12-H7-H4= 67.8 H7-H12-H11-H5= -54.09 H11-H12-H7-C6= -18.79 H12-H11-N1-H8= 65.64 H12-H11-C2-H8= 66.62 H11-H12-H4-H8= -95.35 H11-H12-C6-H8= 66.4 H11-H12-H7-H8= 0. H12-H11-N1-H9= 64.91 H9-H12-H11-C2= -68.22 H9-H12-H11-H5= -81.99 H11-H12-C6-H9= -91.8 H11-H12-H7-H9= -57.07 H11-H12-H9-H8= 83.97 H12-C10-H11-N1= 122.29 H12-C10-H11-C2= 96.33 H11-C10-H12-H4= -90.71 H12-C10-H11-H5= 96.6 H11-C10-H12-H7=-151.67 H13-N1-C2-H3=-170.32 H13-N1-C2-H4= 68.79 H13-N1-H4-H3=-167.58 H13-N1-C2-H5= -52.1 H13-N1-H5-H3= 179.7 H13-N1-H4-H5=-101.78 H13-N1-C6-C2=-154.4 H13-N1-C6-H3=-176.96 H13-C6-C2-H3=-150.67 H13-N1-C6-H4=-129.59 H13-C6-C2-H4= 101.62 H13-C6-H3-H4= 67.13 H13-C6-C2-H5= -30.48 H13-C6-H3-H5= 11.39 H13-C6-H4-H5= -61.1 H13-N1-H7-C2=-145.39 H13-N1-H7-H3=-172.57 H13-H7-C2-H3=-137.41 H13-N1-H7-H4=-128. H13-H7-H4-C2= -58.93 H13-H7-H4-H3= -95.86 H13-H7-C2-H5= 17.8 H13-H7-H3-H5= 33.46 H13-H7-H4-H5= -41.42 H13-N1-C6-H7= -90.01 H13-C6-H7-C2= -85.64 H13-C6-H7-H3=-108. H13-C6-H7-H4= -85.13 H13-N1-H8-C2=-164.71 H13-N1-H8-H3=-179.73 H13-N1-H8-H4=-137.76 H13-N1-C6-H8= 152.23 H13-C6-H8-C2= 75.45 H13-C6-H8-H3= 75.18 H13-C6-H8-H4= 95.99 H13-N1-H8-H7= -64.91 H13-H7-H8-C2= 68.22 H13-H7-H8-H3= 81.99 H13-H7-H8-H4= 81.83 H13-C6-H8-H7= 171.78 H13-N1-C6-H9= 29.88 H13-H9-C6-C2= -30.38 H13-H9-C6-H3= -72.86 H13-H9-C6-H4= 9.18 H13-N1-H7-H9= 57.22 H13-H9-H7-C2= -60.35 H13-H9-H7-H3= -80.13 H13-H9-H7-H4= -53.16 H13-H9-C6-H7= 97.7 H13-N1-H8-H9= -0.11 H13-H9-H8-C2= 8.67 H13-H9-H8-H3= 0.47 H13-H9-H8-H4= 27.99 H13-H9-C6-H8=-148.36 H13-H9-H7-H8=-121.89 H13-C10-N1-C2= 175.73 H13-C10-N1-H3= 171.01 H13-C10-C2-H3= 3.07 H13-C10-N1-H4=-159.47 H13-C10-C2-H4=-129.03 H13-C10-H4-H3= 69.42 H13-C10-N1-H5= 153.16 H13-C10-C2-H5= 123.26 H13-C10-H5-H3= -74.57 H13-C10-H5-H4=-130.32 H13-C10-N1-C6= -51.86 H13-C10-C6-C2= 160.66 H13-C10-C6-H3= 152.46 H13-C10-C6-H4=-175.47 H13-C10-N1-H7= -77.17 H13-C10-H7-C2= 150.2 H13-C10-H7-H3= 139.35 H13-C10-H7-H4= 173.78 H13-C10-C6-H7=-106.05 H13-C10-N1-H8= -47.48 H13-C10-C2-H8= -27.07 H13-C10-H4-H8= 21.31 H13-C10-C6-H8= 124.06 H13-C10-H7-H8= 91.8 H13-C10-N1-H9= -29.88 H9-H13-C10-C2= 30.38 H9-H13-C10-H4= -9.18 H9-H13-C10-H5= 72.86 C10-H13-H9-C6= 0. C10-H13-H9-H7= 35.67 C10-H13-H9-H8= -20. H13-H11-N1-C2=-164.6 H13-H11-N1-H3=-179.66 H13-H11-C2-H3= 78.12 H13-H11-N1-H4=-137.65 H13-H11-C2-H4= -94.14 H13-H11-H4-H3= 86.63 H13-H11-N1-H5=-179.61 H13-H11-H5-C2= -20.83 H13-H11-H5-H3= 0.47 H13-H11-H5-H4= -56.25 H13-H11-N1-C6= -23.29 H11-H13-C6-C2= 0.51 H11-H13-C6-H3= -10.77 H11-H13-C6-H4= 21.52 C6-H13-H11-H5= 7.72 H13-H11-N1-H7= -55.98 H13-H11-C2-H7= -20.53 H11-H13-H7-H3= -31.96 H11-H13-H7-H4= 0.46 H7-H13-H11-H5= 27.11 H11-H13-C6-H7= 95.87 H13-H11-N1-H8= 0.85 H13-H11-C2-H8= 11.91 H13-H11-H4-H8= 33.47 H11-H13-C6-H8= -76. H11-H13-H7-H8= -83.97 H13-H11-N1-H9= 0.11 H9-H13-H11-C2= -8.67 H9-H13-H11-H4= -27.99 H9-H13-H11-H5= -0.47 H11-H13-H9-C6= 20. H11-H13-H9-H7= 55.67 H11-H13-H9-H8= 0. H13-C10-H11-N1=-123.66 H13-C10-H11-C2=-149.61 H13-C10-H11-H4=-170.15 H13-C10-H11-H5=-149.35 H11-C10-H13-H9= 148.36 H13-H12-N1-C2= 157.39 H13-H12-N1-H3= 167.89 H13-H12-C2-H3= -63.32 H13-H12-N1-H4= 174.78 H13-H12-H4-C2= 19.88 H13-H12-H4-H3= 2.37 H13-H12-N1-H5= 130.21 H13-H12-C2-H5= 91.89 H13-H12-H5-H3= -83.8 H13-H12-H4-H5= 56.81 H13-H12-N1-C6= -84.87 H12-H13-C6-C2= -53.85 H12-H13-C6-H3= -65.13 C6-H13-H12-H4= 38.69 C6-H13-H12-H5= 65.66 H13-H12-N1-H7=-103.14 H13-H12-H7-C2= 100.29 H13-H12-H7-H3= 97.75 H13-H12-H7-H4= 124.87 H12-H13-C6-H7= 41.5 H13-H12-N1-H8= -96.54 H13-H12-C2-H8= -57.74 H13-H12-H4-H8= -38.78 H12-H13-C6-H8=-130.36 H13-H12-H7-H8= 57.07 H13-H12-N1-H9= -57.22 H9-H13-H12-C2= 60.35 H9-H13-H12-H4= 53.16 H9-H13-H12-H5= 80.13 H12-H13-H9-C6= -35.67 H12-H13-H9-H7= 0. H12-H13-H9-H8= -55.67 H13-C10-H12-N1= 123.36 H13-C10-H12-C2= 153.02 H13-C10-H12-H4= 152.51 H13-C10-H12-H5= 175.38 H13-C10-H12-C6= 91.55 H13-C10-H12-H7= 91.55 H12-C10-H13-H9= -97.7 H13-H12-H11-N1= -75.67 H13-H12-H11-C2=-109.88 H13-H12-H11-H4=-123.49 H13-H12-H11-H5=-123.65 H11-H12-H13-C6= 107.43 H11-H12-H13-H9= 121.89H13-C10-H12-H11=-116.78 H14-N1-C2-H3= -59.11 H14-N1-C2-H4= 180. H14-N1-H4-H3= -32.9 H14-C2-H4-H3= 123.6 H14-N1-C2-H5= 59.11 H14-N1-H5-H3= -87.56 H14-C2-H5-H3= -79.29 H14-N1-H4-H5= 32.9 H14-C2-H5-H4= 166.59 H14-H3-H4-H5= -53.96 H14-N1-C6-C2= 109.09 H14-N1-C6-H3= 86.52 H14-C2-C6-H3= 80.56 H14-N1-C6-H4= 133.9 H14-C2-C6-H4=-171.73 H14-H3-C6-H4=-124.22 H14-H5-H4-C6= -9.65 H14-N1-H7-C2= 114.62 H14-N1-H7-H3= 87.43 H14-C2-H7-H3= 81.99 H14-N1-H7-H4= 132. H14-C2-H4-H7= 29.76 H14-H3-H4-H7= 68.83 H14-H5-H4-H7= -15.6 H14-N1-C6-H7= 173.48 H14-C2-C6-H7=-173.09 H14-H3-C6-H7=-164.61 H14-C6-H7-H4= -16.38 H7-C6-H14-H5= 10.72 H14-N1-H8-C2= 98.92 H14-N1-H8-H3= 83.9 H14-C2-H3-H8= -69.23 H14-N1-H8-H4= 125.87 H14-C2-H8-H4=-166.37 H14-H3-H8-H4=-113.11 H14-H5-H4-H8= 10.72 H14-N1-C6-H8= 55.72 H14-C2-C6-H8= 81.18 H14-H3-H8-C6= -77.07 H14-C6-H8-H4= 83.33 H8-C6-H14-H5=-100.83 H14-N1-H8-H7=-161.28 H14-C2-H8-H7=-126.94 H14-H3-H8-H7=-113.37 H14-H8-H7-H4= -62.98 H7-H8-H14-H5= 58.62 H14-C6-H8-H7= 159.13 H14-N1-C6-H9= -66.64 H14-C2-C6-H9= -42.7 H14-H3-C6-H9= 6.1 H9-C6-H14-H5= 148.95 H14-N1-H7-H9= -42.77 H14-C2-H7-H9= -9.9 H14-H3-H7-H9= 11.23 H14-C6-H9-H7=-165.2 H14-N1-H8-H9= -96.48 H14-C2-H8-H9= -72.23 H14-H3-H8-H9= -56.86 H9-H8-H14-H5= 108. H14-C6-H9-H8= 80.86 H14-H8-H7-H9= 60.51 H14-N1-C10-C2=-109.09 H14-N1-C10-H4=-133.9 H14-C2-C10-H4= 171.73 H14-H3-H4-C10= 9.65 H14-N1-C10-H5= -86.52 H14-C2-C10-H5= -80.56 H14-H3-H5-C10= 62.2 H14-H5-C10-H4= 124.22 H14-N1-C10-C6= 118.5 H14-C2-C10-C6= 78.04 H14-H3-C6-C10= -68.48 H14-C10-C6-H4= 94.31 H14-H5-C10-C6= 68.48 H14-N1-C10-H7= 143.8 H14-C2-C10-H7= 102.49 H14-H3-H7-C10= -52.57 H14-C10-H7-H4= 83.94 H14-H5-C10-H7= 90.01 H14-C10-C6-H7= 163.74 C10-H14-H3-H8= 74.84 H14-C10-H4-H8= -56.71 C10-H5-H14-H8= -70.38 H14-C10-C6-H8= 33.85 H14-C10-H7-H8= 1.95 H14-N1-C10-H9= 96.51 H14-C2-C10-H9= 70.11 H9-C10-H14-H3= -85.79 H14-H5-C10-H9= 57.09 H14-C10-C6-H9= -90.21 H14-C10-H9-H7= 117.01 H14-C10-H9-H8= 62.65 H14-N1-H11-C2= -98.92 H14-N1-H11-H4=-125.87 H14-C2-H11-H4= 166.37 H14-H3-H4-H11= -10.72 H14-N1-H11-H5= -83.9 H14-C2-H5-H11= 69.23 H14-H3-H5-H11= 54.2 H14-H5-H11-H4= 113.11 H11-H14-H3-C6= 70.38 H14-C6-H4-H11= 56.71 H11-H5-H14-C6= -74.84 H11-H14-H3-H7= 65.43 H14-H11-H4-H7= -76.56 H11-H14-C6-H7= -41.69 H11-H14-H3-H8= 95.02 H14-H11-H4-H8= -43.55 H11-H5-H14-H8= -95.02 H11-H14-C6-H8=-153.25 H11-H14-H8-H7= 10.78 H11-H14-C6-H9= 96.53 H11-H14-H8-H9= 60.16 H14-N1-C10-H11= -55.72 H14-C2-C10-H11= -81.18 H11-C10-H14-H3= 100.83 H14-C10-H11-H4= -83.33 H14-H5-H11-C10= 77.07 H11-C10-H14-H8= 153.25 H14-N1-H12-C2=-114.62 H14-N1-H12-H4=-132. H14-C2-H4-H12= -29.76 H14-H3-H4-H12= 15.6 H14-N1-H12-H5= -87.43 H14-C2-H12-H5= -81.99 H14-H3-H5-H12= 81.24 H14-H5-H4-H12= -68.83 H14-N1-H12-C6= 127.64 H14-C2-C6-H12=-102.49 H14-H3-C6-H12= -90.01 H14-C6-H12-H4= -83.94 H14-H5-H12-C6= 52.57 H14-N1-H12-H7= 145.91 H14-C2-H12-H7= 90.53 H14-H3-H7-H12= -72.57 H14-H5-H12-H7= 72.57 H14-C6-H7-H12= 44.58 H14-H8-H4-H12= 76.56 H12-H5-H14-H8= -65.43 H14-H8-H7-H12= -9.05 H14-N1-H12-H9= 100. H14-C2-H12-H9= 55.42 H14-H5-H12-H9= 39.11 H14-C6-H12-H9= 89.84 H14-H8-H9-H12= -76.73 H14-N1-C10-H12=-173.48 H14-C2-C10-H12= 173.09 H12-C10-H14-H3= -10.72 H14-C10-H12-H4= 16.38 H14-H5-C10-H12= 164.61 H14-C10-H12-C6= -44.58 H14-C10-H12-H7= -44.58 H12-C10-H14-H8= 41.69 H14-C10-H12-H9= -68.75 H14-N1-H11-H12= 161.28 H14-C2-H11-H12= 126.94 H12-H11-H14-H3= -58.62 H14-H11-H12-H4= 62.98 H14-H5-H11-H12= 113.37 H14-C6-H12-H11= -1.95 H14-H11-H12-H7= 9.05 H12-H11-H14-H8= -10.78 H14-H11-H12-H9= -18.85H14-C10-H12-H11= 107.09 H14-N1-H13-C6= 108.4 H14-C2-C6-H13= -70.11 H14-H3-C6-H13= -57.09 H13-C6-H14-H5= 85.79 H14-N1-H13-H7= 135.46 H14-C2-H7-H13= -55.42 H14-H3-H7-H13= -39.11 H14-C6-H13-H7=-158.51 H14-H8-H7-H13= 18.85 H14-N1-H13-H9= 93.63 H14-C6-H9-H13= -67.5 H14-H8-H9-H13= -49.15 H14-N1-C10-H13= 66.64 H14-C2-C10-H13= 42.7 H13-C10-H14-H3=-148.95 H14-H5-C10-H13= -6.1 H14-C10-H13-C6= 67.5 H14-C10-H13-H7= 88.67 H13-C10-H14-H8= -96.53 H14-C10-H13-H9= 67.5 H14-N1-H11-H13= 96.48 H14-C2-H11-H13= 72.23 H13-H11-H14-H3=-108. H14-H5-H11-H13= 56.86 H14-C6-H13-H11= -62.65 H14-H11-H13-H7= 76.73 H13-H11-H14-H8= -60.16 H14-H11-H13-H9= 49.15 H14-C10-H13-H11= -80.86 H14-N1-H12-H13= 42.77 H14-C2-H12-H13= 9.9 H14-H5-H12-H13= -11.23 H14-C6-H13-H12=-117.01H14-C10-H13-H12= 165.2 H14-H11-H12-H13= -60.51 S15-H14-N1-C2= 180. S15-H14-N1-H3= 156.55 S15-H14-C2-H3= -53.43 S15-H14-N1-H4= 180. S15-H14-C2-H4= 180. S15-H14-H3-H4= 159.42 S15-H14-N1-H5=-156.55 S15-H14-C2-H5= 53.43 S15-H14-H3-H5= 112.65 S15-H14-H5-H4=-159.42 S15-H14-N1-C6= 60.32 S15-H14-C2-C6=-148.8 S15-H14-H3-C6=-141.1 S15-H14-C6-H4= 161.59 S15-H14-N1-H7= 64.49 S15-H14-C2-H7=-151.34 S15-H14-H3-H7=-146.06 S15-H14-C6-H7= 177.49 S15-H14-N1-H8= 83.98 S15-H14-C2-H8=-123.56 S15-H14-H3-H8=-116.46 S15-H14-H8-H4= 157.83 S15-H14-C6-H8= 65.93 S15-H14-H8-H7=-149.13 S15-H14-N1-H9= 34.32 S15-H14-C6-H9= -44.29 S15-H14-H8-H9= -99.75 S15-H14-N1-C10= -60.32 S15-H14-C2-C10= 148.8 S15-H14-C10-H4=-161.59 S15-H14-H5-C10= 141.1 S15-H14-C10-C6= 133.65 S15-H14-C10-H7= 139.67 S15-H14-C10-H9= 107.44 S15-H14-N1-H11= -83.98 S15-H14-C2-H11= 123.56 S15-H14-H11-H4=-157.83 S15-H14-H5-H11= 116.46 S15-H14-C10-H11= -65.93 S15-H14-N1-H12= -64.49 S15-H14-C2-H12= 151.34 S15-H14-H5-H12= 146.06 S15-H14-C6-H12=-139.67S15-H14-C10-H12=-177.49 S15-H14-H11-H12= 149.13 S15-H14-N1-H13= -34.32 S15-H14-C6-H13=-107.44 S15-H14-C10-H13= 44.29S15-H14-H11-H13= 99.75 H16-H3-C2-N1= 100.04 H16-H3-H4-N1= 97.25 H16-H3-C2-H4=-136.23 H16-H5-C2-N1=-100.04 H16-H3-H5-N1= 121.63 H16-H3-C2-H5= -22.1 H16-H5-H4-N1= -97.25 H16-H5-C2-H4= 136.23 H16-H3-H4-H5= 21.3 H16-H3-N1-C6= 133.63 H16-H3-C2-C6= 126.15 H16-H3-C6-H4=-131.73 H16-H5-N1-C6= 86.09 H16-H5-C2-C6= -94.31 H16-H5-H4-C6= -84.9 H16-H3-N1-H7= 160.75 H16-H3-C2-H7= 147.04 H16-H3-H4-H7= 144.08 H16-H5-N1-H7= 118.2 H16-H5-C2-H7=-132.4 H16-H5-H4-H7= -90.85 H16-H3-C6-H7=-172.12 H16-H3-N1-H8= 118.53 H16-H3-H8-C2=-112.18 H16-H3-H8-H4=-147.61 H16-H5-N1-H8= 61.36 H16-H5-C2-H8= -51.68 H16-H5-H4-H8= -64.54 H16-H3-H8-C6=-111.57 H16-H3-H8-H7=-147.87 H16-H3-N1-H9= 118.88 H16-H5-N1-H9= 62.76 H16-H3-C6-H9= -1.41 H16-H3-H7-H9= 8.79 H16-H3-H8-H9= -91.36 H16-H3-N1-C10= -86.09 H16-H3-C2-C10= 94.31 H16-H3-H4-C10= 84.9 H16-H5-N1-C10=-133.63 H16-H5-C2-C10=-126.15 H16-H3-H5-C10= 129.59 H16-H5-C10-H4= 131.73 H16-H3-C6-C10= -75.99 H16-H5-C10-C6= 75.99 H16-H3-H7-C10= -55.01 H16-H5-C10-H7= 97.52 H16-H5-C10-H9= 64.6 H16-H3-N1-H11= -61.36 H16-H3-C2-H11= 51.68 H16-H3-H4-H11= 64.54 H16-H5-N1-H11=-118.53 H16-H5-H11-C2= 112.18 H16-H3-H5-H11= 121.58 H16-H5-H11-H4= 147.61 H16-H5-H11-C10= 111.57 H16-H3-N1-H12=-118.2 H16-H3-C2-H12= 132.4 H16-H3-H4-H12= 90.85 H16-H5-N1-H12=-160.75 H16-H5-C2-H12=-147.04 H16-H3-H5-H12= 148.62 H16-H5-H4-H12=-144.08 H16-H3-C6-H12= -97.52 H16-H5-H12-C6= 55.01 H16-H3-H7-H12= -75.01 H16-H5-H12-H7= 75.01 H16-H5-H12-H9= 41.55 H16-H5-C10-H12= 172.12 H16-H5-H11-H12= 147.87 H16-H3-N1-H13= -62.76 H16-H5-N1-H13=-118.88 H16-H3-C6-H13= -64.6 H16-H3-H7-H13= -41.55 H16-H5-C10-H13= 1.41 H16-H5-H11-H13= 91.36 H16-H5-H12-H13= -8.79 H16-H3-N1-H14= 26.14 H16-H3-C2-H14= 57.18 H16-H5-N1-H14= -26.14 H16-H5-C2-H14= -57.18 H16-H3-H14-H5= -80.11 H16-H3-H14-C6= 173.64 H16-H5-H14-C6= 136.16 H16-H3-H14-H8= 149.01 H16-H5-H14-H8= 115.97 H16-H3-H14-C10=-136.16 H16-H5-H14-C10=-173.64 H16-H3-H14-H11=-115.97 H16-H5-H14-H11=-149.01 H16-H3-H14-S15= 32.54 H16-H5-H14-S15= -32.54 ================================================== Vibrational Average of Electric-Field Properties ================================================== Electric dipole --------------- ------------------------------------------------------------------------ Property at reference geometry, Unit: Debye ------------------------------------------------------------------------ X= -2.7339 Y= -0.6045 Z= 0.0000 ------------------------------------------------------------------------ Temperature: 0K, Unit: Debye ------------------------------------------------------------------------ X= -2.5691 Y= -0.4688 Z= 0.0000 ------------------------------------------------------------------------ Temperature: 298K, Unit: Debye ------------------------------------------------------------------------ X= -2.2012 Y= 1.7535 Z= -0.0302 ================================================== Magnetic-Field Properties Data Sources ================================================== Available properties: --------------------- - Nuclear quadrupole tensors ================================================== Nuclear Magnetic Resonance Spectroscopy ================================================== Nuclear quadrupole tensors -------------------------- Baa, Bbb, Bcc : eigenvalues V(a), V(b), V(c): eigenvectors ------------------------------------------------------------------------ Property at reference geometry ------------------------------------------------------------------------ NUCLEAR QUADRUPOLE COUPLING CONSTANTS [CHI]: a.u MHz Gauss cm^-1 V(a) V(b) V(c) Baa -0.5915 2.841 1.014 0.948 0.0840 0.9965 0.0000 1 N(14) Bbb -0.5907 2.837 1.012 0.946 0.0000 0.0000 1.0000 Bcc 1.1822 -5.678 -2.026 -1.894 0.9965 -0.0840 0.0000 ------------------------------------------------------------------------ Temperature: 0K ------------------------------------------------------------------------ NUCLEAR QUADRUPOLE COUPLING CONSTANTS [CHI]: a.u MHz Gauss cm^-1 V(a) V(b) V(c) Baa -0.6062 2.911 1.039 0.971 0.0777 0.9970 0.0000 1 N(14) Bbb -0.5923 2.845 1.015 0.949 0.0000 0.0000 1.0000 Bcc 1.1985 -5.756 -2.054 -1.920 0.9970 -0.0777 0.0000 ------------------------------------------------------------------------ Temperature: 298K ------------------------------------------------------------------------ NUCLEAR QUADRUPOLE COUPLING CONSTANTS [CHI]: a.u MHz Gauss cm^-1 V(a) V(b) V(c) Baa -0.6654 3.196 1.140 1.066 0.0607 0.9982 0.0000 1 N(14) Bbb -0.4690 2.253 0.804 0.751 0.0000 0.0000 1.0000 Bcc 1.1344 -5.448 -1.944 -1.817 0.9982 -0.0607 0.0000 ================================================== Resonance Analysis ================================================== Thresholds ---------- 1-2 Fermi resonances: - Maximum Frequency difference (cm^-1) : 200.000 - Minimum Difference PT2 vs Variational (cm^-1) : 1.000 2-2 Darling-Dennison resonances: - Maximum Frequency difference (cm^-1) : 100.000 - Minimum value of off-diagonal term (cm^-1) : 10.000 1-1 Darling-Dennison resonances: - Maximum Frequency difference (cm^-1) : 100.000 - Minimum value of off-diagonal term (cm^-1) : 10.000 Fermi resonances ---------------- I J + K Freq. Diff. Red. Cubic Const. PT2-Variat.Diff. 3 9 11 59.690 71.754 1.948 4 12 12 38.975 -85.261 3.487 4 32 32 38.195 -74.878 2.204 4 31 32 1.379 12.224 132.969 4 11 12 1.126 13.958 415.464 4 30 30 -41.309 -65.411 1.014 4 10 10 -43.096 -82.050 2.212 4 10 12 -2.060 7.053 4.421 5 12 12 28.539 -51.393 1.172 5 32 32 27.758 64.343 3.131 5 10 12 -12.497 83.000 379.908 8 14 22 -0.193 -1.689 17.631 10 17 19 -0.484 -8.154 607.541 10 36 38 2.265 -8.299 6.378 11 17 19 -3.671 -10.755 4.226 11 36 38 -0.921 9.028 132.679 11 15 22 2.200 5.914 1.795 13 36 40 10.852 17.705 1.201 15 18 20 3.740 -9.204 2.144 19 21 23 0.935 8.759 112.515 27 9 31 61.065 -70.505 1.696 28 32 12 26.795 57.390 8.811 28 10 32 -14.241 83.904 268.115 29 35 19 -0.221 -4.408 545.964 29 14 39 -0.342 -2.189 8.982 30 35 20 24.170 31.173 1.045 31 17 38 -1.037 9.822 130.300 31 36 19 -4.842 10.034 1.395 31 15 39 0.921 -5.742 21.766 29 Active Fermi resonances over 29 Darling-Dennison resonances --------------------------- (2-2) I J K L Freq. Diff. Darl. Denn. 1 1 3 3 89.16979 -12.352 1 1 27 27 87.70750 -62.931 1 1 2 2 81.49695 -51.136 1 1 26 26 9.12769 -34.710 1 1 25 25 1.42166 -31.553 2 2 3 3 7.67285 -25.307 2 2 27 27 6.21055 -44.311 4 4 28 28 23.58059 -72.889 4 4 5 5 20.87363 -90.752 5 5 28 28 2.70696 -52.400 9 9 31 31 44.11367 -11.028 9 9 11 11 42.82632 -12.335 10 10 32 32 81.29084 -10.459 10 10 30 30 1.78756 10.484 11 11 12 12 75.69875 -11.532 24 24 42 42 31.45447 -64.896 25 25 3 3 87.74813 -58.475 25 25 27 27 86.28584 -29.765 25 25 2 2 80.07528 -37.120 25 25 26 26 7.70603 -49.279 26 26 3 3 80.04210 -53.542 26 26 27 27 78.57981 -32.849 26 26 2 2 72.36926 -39.132 27 27 3 3 1.46229 -10.612 31 31 32 32 73.63055 -11.521 41 41 42 42 36.62313 -629.482 41 41 24 24 5.16867 -16.789 27 Active 2-2 Darling-Dennison resonances over 27 (1-1) I J Freq. Diff. Darl. Denn. 2 3 3.83642 29.596 4 5 10.43681 -74.463 10 12 41.03584 -18.331 11 12 37.84937 13.186 20 21 61.30706 31.218 21 22 63.23438 110.511 25 26 3.85301 -40.881 39 40 24.04371 -12.934 41 42 18.31157 -7501.766 9 Active 1-1 Darling-Dennison resonances over 9 ================================================== Anharmonic X Matrix ================================================== PT2 model: Deperturbed VPT2 (DVPT2) Ref.: V. Barone, J. Chem. Phys. 122, 1, 014108 (2005) Coriolis contributions to X Matrix (in cm^-1) --------------------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.552096D-04 0.000000D+00 3 0.117182D-04 0.000000D+00 0.000000D+00 4 0.342972D-04 0.100026D-05 0.722998D-04 0.000000D+00 5 0.193300D-04 0.182689D-04 0.233363D-04 0.316695D-04 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.308897D-05 0.000000D+00 0.116307D-04 0.000000D+00 0.271806D-04 8 0.323244D-02 0.304311D-01 0.907757D-02 0.161856D-01 0.119404D-01 9 0.264823D-01 0.179818D-04 0.228712D-02 0.217525D-03 0.773302D-02 10 0.160825D-02 0.401164D-03 0.160224D-01 0.781648D-04 0.129722D-01 11 0.171040D-01 0.391395D-02 0.134501D-02 0.972633D-02 0.151712D-02 12 0.848451D-03 0.110079D-01 0.146273D-01 0.146731D-01 0.600706D-02 13 0.583800D-03 0.409308D-02 0.263374D-03 0.648896D-02 0.555228D-02 14 0.146294D-04 0.122567D-03 0.681155D-05 0.984410D-04 0.408495D-03 15 0.202385D-01 0.220431D-03 0.386623D-02 0.213557D-03 0.246404D-01 16 0.836146D-02 0.467238D-02 0.228022D-02 0.443262D-01 0.163245D-01 17 0.462609D-02 0.996970D-04 0.511873D-03 0.847246D-02 0.830862D-03 18 0.353567D-03 0.294491D-05 0.478432D-04 0.149485D-04 0.186553D-02 19 0.665147D-03 0.469783D-02 0.732722D-03 0.442784D-03 0.516584D-04 20 0.871438D-02 0.108552D-03 0.142753D-02 0.237321D-03 0.376660D-01 21 0.568361D-05 0.179767D-03 0.529091D-05 0.147082D-02 0.204699D-03 22 0.437883D-02 0.927337D-01 0.237643D-01 0.735887D-01 0.922797D-01 23 0.327910D-03 0.543558D-05 0.638544D-04 0.171080D-05 0.748333D-03 24 0.233307D-01 0.862187D-01 0.414221D-02 0.264659D+00 0.417440D-02 25 0.255955D-04 0.891378D-04 0.324322D-03 0.460786D-04 0.881375D-04 26 0.000000D+00 0.574514D-03 0.896705D-04 0.119183D-03 0.537975D-04 27 0.387469D-03 0.000000D+00 0.000000D+00 0.581101D-04 0.302834D-04 28 0.880340D-04 0.316409D-04 0.172308D-04 0.319814D-04 0.000000D+00 29 0.522553D-02 0.181631D-01 0.457017D-01 0.204707D-01 0.669194D-02 30 0.832692D-02 0.894155D-02 0.292560D-01 0.111183D-02 0.199629D-01 31 0.166473D+00 0.411846D-02 0.460479D-03 0.856882D-02 0.325782D-02 32 0.195317D+00 0.190145D-01 0.699731D-02 0.117264D-01 0.102856D-01 33 0.254849D-02 0.694184D-02 0.105789D+00 0.928239D-02 0.130480D-01 34 0.256270D-01 0.610882D-02 0.277682D-02 0.337767D-01 0.275297D-01 35 0.987625D-02 0.320433D+00 0.811725D-02 0.181115D-01 0.102365D-01 36 0.730418D-02 0.351254D-02 0.138900D+00 0.101263D-01 0.109595D-01 37 0.120509D-03 0.625951D-04 0.181546D-02 0.166640D-02 0.234210D-03 38 0.129749D-02 0.880304D-02 0.172246D+00 0.106793D-02 0.120127D-01 39 0.978431D-02 0.653313D-01 0.162313D+00 0.102159D+00 0.602808D-01 40 0.156256D-01 0.238121D+00 0.100582D+00 0.219212D-02 0.156468D+00 41 0.475150D-01 0.371112D-01 0.248827D-01 0.150793D+00 0.546682D-03 42 0.555184D-01 0.665903D-01 0.284700D-01 0.215565D+00 0.241083D-03 6 7 8 9 10 6 0.000000D+00 7 0.145251D-04 0.000000D+00 8 0.000000D+00 0.159454D-04 0.000000D+00 9 0.000000D+00 0.000000D+00 0.334827D-02 0.000000D+00 10 0.299155D-05 0.467625D-05 0.224647D-02 0.000000D+00 0.000000D+00 11 0.723316D-05 0.985979D-04 0.259498D-02 0.766419D-04 0.149797D-01 12 0.589821D-05 0.293082D-04 0.483097D-04 0.166458D-01 0.128047D-03 13 0.416272D-03 0.766531D-03 0.257823D-02 0.224845D-03 0.000000D+00 14 0.483457D-01 0.692583D-01 0.335753D-04 0.852619D-04 0.176345D-03 15 0.114770D-04 0.152107D-04 0.306796D-03 0.563340D-05 0.171108D-05 16 0.430383D-03 0.151283D-03 0.290230D-04 0.121235D-01 0.336502D-02 17 0.178672D-04 0.449462D-04 0.260599D-02 0.166768D-02 0.648463D-03 18 0.532424D-05 0.423590D-05 0.436988D-03 0.000000D+00 0.150566D-05 19 0.174476D-02 0.612729D-03 0.248532D-02 0.325991D-02 0.104717D-02 20 0.559513D-04 0.481446D-04 0.672062D-02 0.113448D-05 0.148374D-04 21 0.233128D+00 0.123581D+00 0.705661D-05 0.236285D-03 0.569526D-04 22 0.720546D-03 0.226607D-04 0.553998D-02 0.263840D-02 0.174381D-01 23 0.200089D-05 0.197596D-05 0.247585D-03 0.315718D-05 0.000000D+00 24 0.714303D-01 0.900831D-01 0.256471D-02 0.125160D-02 0.148905D-02 25 0.000000D+00 0.569811D-05 0.748779D-02 0.340521D-01 0.453351D-02 26 0.000000D+00 0.537631D-04 0.120567D-01 0.126082D+00 0.201867D+00 27 0.000000D+00 0.102728D-04 0.296846D-01 0.247490D-02 0.182273D-01 28 0.000000D+00 0.285636D-04 0.764007D-02 0.912444D-02 0.150380D-01 29 0.268585D-05 0.205843D-04 0.188491D-02 0.372897D-02 0.266957D-02 30 0.000000D+00 0.170635D-03 0.366674D-03 0.506410D-02 0.105282D+00 31 0.107921D-05 0.658778D-04 0.383504D-02 0.283698D-04 0.149243D-01 32 0.000000D+00 0.171748D-04 0.906523D-01 0.159249D-01 0.447929D-04 33 0.000000D+00 0.279082D-04 0.974433D-02 0.160967D-03 0.657791D-04 34 0.000000D+00 0.244160D-03 0.645720D-01 0.117036D-01 0.318466D-02 35 0.000000D+00 0.150301D-05 0.907249D-02 0.648968D-01 0.181435D-01 36 0.000000D+00 0.000000D+00 0.864878D-02 0.155671D-02 0.500714D-03 37 0.143670D-03 0.200357D+00 0.365325D-03 0.114361D-04 0.995935D-04 38 0.691917D-05 0.462669D-02 0.320367D-02 0.324736D-02 0.973023D-03 39 0.133438D-03 0.225647D-03 0.907866D-02 0.347676D-02 0.173960D-01 40 0.443068D-05 0.257059D-03 0.214831D-01 0.986553D-01 0.887815D-02 41 0.431934D+01 0.603619D-01 0.598999D-01 0.497171D-03 0.886673D-03 42 0.126354D+02 0.467744D-01 0.815892D-01 0.960979D-03 0.242429D-02 11 12 13 14 15 11 0.000000D+00 12 0.771920D-02 0.000000D+00 13 0.332878D-04 0.254193D-03 0.000000D+00 14 0.186683D-04 0.400564D-04 0.239065D-05 0.000000D+00 15 0.921491D-02 0.291303D-02 0.250480D-01 0.155986D-03 0.000000D+00 16 0.426961D-02 0.183392D-02 0.241596D-03 0.280586D-05 0.328104D-03 17 0.143731D-02 0.000000D+00 0.807714D-04 0.803018D-04 0.324782D-02 18 0.666354D-03 0.855135D-04 0.377951D-02 0.471558D-04 0.000000D+00 19 0.534724D-03 0.817753D-03 0.297817D-03 0.234656D-04 0.113708D-02 20 0.353451D-02 0.283176D-02 0.467056D-01 0.170749D-03 0.000000D+00 21 0.252481D-04 0.582741D-04 0.730687D-04 0.154180D-04 0.373961D-05 22 0.957673D-03 0.546805D-02 0.878920D-02 0.259872D-03 0.235684D-02 23 0.953642D-04 0.933850D-04 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0.582216D+01 -0.730049D+00 0.162934D+00 0.119147D+01 39 0.328422D+02 0.106842D+02 0.526786D+01 0.606747D+00 0.172394D+02 40 0.330346D+02 0.937148D+01 0.129605D+02 0.506529D+00 0.212636D+02 41 0.100004D+02 0.697080D+01 0.000000D+00 -0.257608D+02 0.109454D+02 42 0.144470D+02 0.111087D+02 0.198925D+01 -0.775192D+02 0.168804D+02 16 17 18 19 20 16 0.395375D+01 17 0.189635D+01 0.261904D+01 18 0.961349D+00 0.517037D+01 0.128704D+01 19 0.103007D+01 0.522101D+01 -0.689344D+00 0.304801D+01 20 0.116804D+02 -0.761503D+00 -0.312289D+01 0.255543D+01 0.571199D+01 21 0.122295D+01 -0.130892D+00 -0.229299D+00 0.266727D+01 -0.501588D+00 22 0.131141D+02 0.142674D+02 -0.214330D+00 0.265838D+02 0.245703D+02 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.124427D+01 24 0.328038D+02 -0.384095D+01 -0.133653D+02 0.152059D+02 0.507837D+02 25 -0.152877D+02 -0.799989D+01 -0.419353D+00 -0.100979D+02 -0.758751D+01 26 -0.144473D+02 -0.877706D+01 -0.443647D+00 -0.112377D+02 -0.763994D+01 27 -0.605688D+01 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0.789244D+01 0.270459D+02 42 0.276007D+02 -0.297014D+01 -0.979766D+01 0.203247D+02 0.274913D+02 21 22 23 24 25 21 0.109914D+03 22 0.801676D+00 0.868879D+02 23 0.000000D+00 -0.130355D+01 0.000000D+00 24 0.161545D+03 0.211461D+03 0.000000D+00 0.107380D+03 25 -0.334707D+00 -0.452857D+02 -0.300914D+00 -0.417326D+02 0.141316D+02 26 -0.320171D+00 -0.497489D+02 -0.293302D+00 -0.437662D+02 0.545485D+02 27 -0.262386D+00 -0.933588D+02 -0.133473D+00 -0.627578D+02 0.313785D+02 28 -0.181776D+00 -0.991149D+02 -0.190953D+00 -0.819945D+02 0.125715D+01 29 0.203005D+00 0.956106D+01 0.000000D+00 0.103424D+02 -0.116124D+02 30 0.000000D+00 0.248593D+02 0.000000D+00 0.187761D+02 -0.817907D+01 31 0.000000D+00 0.354367D+02 0.298409D+00 0.176519D+02 -0.130203D+02 32 -0.723514D-01 0.112533D+02 0.000000D+00 0.124593D+02 -0.106552D+02 33 0.000000D+00 0.467534D+01 0.000000D+00 -0.665058D+00 -0.911269D+01 34 -0.836571D-01 0.366786D+02 0.346768D+00 0.312750D+02 -0.865254D+01 35 0.000000D+00 0.245789D+02 0.000000D+00 0.167332D+02 -0.217510D+02 36 0.950651D-01 0.647034D+01 0.000000D+00 -0.284784D+01 -0.134764D+02 37 0.442789D+02 0.000000D+00 0.290395D+01 0.267163D+02 -0.395378D+00 38 0.117905D+01 0.846235D+01 0.000000D+00 0.743699D+01 -0.174716D+02 39 0.115414D+01 0.125728D+03 0.000000D+00 0.144041D+03 -0.773508D+02 40 0.000000D+00 0.277571D+03 0.000000D+00 0.212476D+03 -0.838475D+02 41 0.640583D+03 0.720839D+02 0.000000D+00 0.255791D+03 -0.332254D+02 42 0.184605D+04 0.973131D+02 0.000000D+00 0.623841D+03 -0.452806D+02 26 27 28 29 30 26 0.133015D+02 27 0.348264D+02 0.153293D+02 28 0.139195D+01 0.104037D+02 0.318662D+02 29 -0.110292D+02 -0.520936D+01 -0.722162D+01 -0.262375D+00 30 -0.819410D+01 -0.973969D+01 -0.184416D+02 -0.454714D+00 -0.979348D-01 31 -0.142369D+02 -0.206929D+02 -0.653827D+01 0.504649D-01 0.151863D+00 32 -0.117278D+02 -0.210772D+02 -0.200909D+02 0.167052D+00 0.209009D+00 33 -0.871722D+01 -0.430912D+01 -0.375126D+01 0.100820D+01 0.588394D+00 34 -0.954803D+01 -0.180825D+02 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0.167187D+01 0.230474D+01 0.112031D+01 0.986255D+01 39 0.131502D+02 0.497243D+01 0.151818D+02 0.141392D+02 0.249017D+02 40 0.307633D+02 0.861029D+01 0.139330D+02 0.267369D+02 0.317981D+02 41 0.597578D+01 0.911633D+01 -0.323598D+01 0.176293D+02 0.940151D+01 42 0.126958D+02 0.106428D+02 0.000000D+00 0.262096D+02 0.120606D+02 36 37 38 39 40 36 0.260499D+01 37 -0.578385D-01 0.585793D+02 38 0.526342D+01 0.650181D+01 0.315459D+01 39 0.139440D+02 0.000000D+00 0.256402D+02 0.813892D+02 40 0.142871D+02 0.000000D+00 0.240498D+02 0.299322D+03 0.933596D+02 41 -0.145724D+01 0.172084D+03 0.129175D+02 0.120247D+03 0.124719D+03 42 0.000000D+00 0.365854D+03 0.235038D+02 0.164032D+03 0.166831D+03 41 42 41 0.266465D+04 42 0.303613D+05 0.221668D+05 Total Anharmonic X Matrix (in cm^-1) ------------------------------------ 1 2 3 4 5 1 -0.161530D+02 2 -0.464713D+02 -0.978813D+01 3 -0.110693D+02 -0.254961D+02 -0.176124D+02 4 0.108900D+01 -0.297383D+01 -0.606734D+01 -0.207627D+02 5 0.615798D+00 -0.315508D+01 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-0.904236D+00 -0.301087D+01 -0.804090D+01 -0.259753D+01 -0.179231D+01 37 -0.423715D+00 -0.180969D+00 -0.708839D+00 -0.317309D+00 -0.229533D+00 38 -0.332654D+00 -0.665026D+00 -0.218709D+01 0.613825D+00 0.217204D+01 39 0.157447D+00 0.262671D+00 -0.184548D+01 -0.398870D-02 0.119597D+01 40 0.325821D+00 -0.260983D+00 0.122011D+01 -0.561955D+00 0.137408D+01 41 0.204759D+00 -0.123243D+00 -0.967111D+00 -0.683190D+00 -0.816578D+00 42 0.191821D+01 -0.101873D+01 0.205717D+01 0.124170D+01 -0.182820D+01 36 37 38 39 40 36 -0.259515D+01 37 0.408621D+00 -0.474771D+02 38 -0.489149D+01 -0.668086D+00 -0.321950D+00 39 0.287159D+00 0.264437D+01 -0.284833D+01 -0.226980D+01 40 -0.224089D+00 0.364525D+01 -0.364029D+01 -0.415222D+01 0.978010D+00 41 -0.407097D+00 0.417620D+01 0.102519D+00 0.985985D-01 -0.167513D+00 42 0.738819D+00 0.156422D+01 0.305492D+01 -0.634409D+01 -0.975944D+01 41 42 41 -0.524651D+02 42 -0.630045D+03 -0.468315D+03 ================================================== Deperturbed terms for anharmonicity ================================================== Variational Matrix Definition ----------------------------- NOTE: Types of resonances: 1-2: Fermi resonance - TERM < v+1_i | H | v+2_j> 2-2: Darling-Dennison 2-2 res. - TERM < v+1_i+1_j | H | v+1_k+1_l> 1-1: Darling-Dennison 1-1 res. - TERM < v+1_i | H | v+1_j> 1-3: Darling-Dennison 1-3 res. - TERM < v+1_i | H | v+1_j+1_k+1_l> Type | State 1 | Off-Diagonal | State 2 WARNING: Ignored excessive variational term between states: |42(1)> and |41(1)> WARNING: Ignored excessive variational term between states: |42(2)> and |24(2)> WARNING: Ignored excessive variational term between states: |42(2)> and |41(2)> WARNING: Ignored excessive variational term between states: |24(2)> and |41(2)> -- -- -- -- -- -- 1-1 | 40(1) | | 39(1) | 0.22272D+03 | -0.64670D+01 | 0.24609D+03 -- -- -- -- -- -- 1-1 | 22(1) | | 21(1) | 0.22865D+03 | 0.55255D+02 | 0.28062D+03 -- -- -- -- -- -- 1-1 | 21(1) | | 20(1) | 0.28062D+03 | 0.15609D+02 | 0.36291D+03 -- -- -- -- -- -- 1-2 | 19(1) | | 21(1) 23(1) | 0.42269D+03 | 0.30969D+01 | 0.36840D+03 -- -- -- -- -- -- 1-2 | 15(1) | | 18(1) 20(1) | 0.11862D+04 | -0.32541D+01 | 0.11714D+04 -- -- -- -- -- -- 1-2 | 13(1) | | 36(1) 40(1) | 0.12675D+04 | 0.62598D+01 | 0.12486D+04 -- -- -- -- -- -- 1-1 | 12(1) | | 11(1) | 0.14157D+04 | 0.65929D+01 | 0.14396D+04 -- -- -- -- -- -- 1-1 | 12(1) | | 10(1) | 0.14157D+04 | -0.91656D+01 | 0.14533D+04 -- -- -- -- -- -- 2-2 | 12(2) | | 11(2) | 0.28270D+04 | -0.57662D+01 | 0.28718D+04 -- -- -- -- -- -- 2-2 | 32(2) | | 31(2) | 0.28250D+04 | -0.57607D+01 | 0.28742D+04 -- -- -- -- -- -- 2-2 | 32(2) | | 10(2) | 0.28250D+04 | -0.52295D+01 | 0.28997D+04 -- -- -- -- -- -- 1-2 | 31(1) | | 17(1) 38(1) | 0.14409D+04 | 0.34725D+01 | 0.14443D+04 -- -- -- -- -- -- 1-2 | 31(1) | | 36(1) 19(1) | 0.14409D+04 | 0.35475D+01 | 0.14477D+04 -- -- -- -- -- -- 1-2 | 31(1) | | 15(1) 39(1) | 0.14409D+04 | -0.20303D+01 | 0.14292D+04 -- -- -- -- -- -- 2-2 | 31(2) | | 9(2) | 0.28742D+04 | -0.55140D+01 | 0.29313D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 17(1) 19(1) | 0.14396D+04 | -0.38025D+01 | 0.14410D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 36(1) 38(1) | 0.14396D+04 | 0.31918D+01 | 0.14447D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 15(1) 22(1) | 0.14396D+04 | 0.20909D+01 | 0.14119D+04 -- -- -- -- -- -- 2-2 | 11(2) | | 9(2) | 0.28718D+04 | -0.61677D+01 | 0.29313D+04 -- -- -- -- -- -- 1-2 | 30(1) | | 35(1) 20(1) | 0.14432D+04 | 0.11021D+02 | 0.14199D+04 -- -- -- -- -- -- 2-2 | 30(2) | | 10(2) | 0.28851D+04 | 0.52418D+01 | 0.28997D+04 -- -- -- -- -- -- 1-2 | 10(1) | | 17(1) 19(1) | 0.14533D+04 | -0.28830D+01 | 0.14410D+04 -- -- -- -- -- -- 1-2 | 10(1) | | 36(1) 38(1) | 0.14533D+04 | -0.29341D+01 | 0.14447D+04 -- -- -- -- -- -- 1-2 | 8(1) | | 14(1) 22(1) | 0.14702D+04 | -0.59730D+00 | 0.14408D+04 -- -- -- -- -- -- 1-2 | 29(1) | | 35(1) 19(1) | 0.14693D+04 | -0.15583D+01 | 0.14816D+04 -- -- -- -- -- -- 1-2 | 29(1) | | 14(1) 39(1) | 0.14693D+04 | -0.77379D+00 | 0.14586D+04 -- -- -- -- -- -- 1-2 | 28(1) | | 32(1) 12(1) | 0.27687D+04 | 0.20290D+02 | 0.28276D+04 -- -- -- -- -- -- 1-2 | 28(1) | | 10(1) 32(1) | 0.27687D+04 | 0.29665D+02 | 0.28599D+04 -- -- -- -- -- -- 2-2 | 28(2) | | 5(2) | 0.54760D+04 | -0.26200D+02 | 0.54804D+04 -- -- -- -- -- -- 2-2 | 28(2) | | 4(2) | 0.54760D+04 | -0.36444D+02 | 0.55300D+04 -- -- -- -- -- -- 1-2 | 5(1) | | 12(2) | 0.27662D+04 | -0.12848D+02 | 0.28270D+04 -- -- -- -- -- -- 1-2 | 5(1) | | 32(2) | 0.27662D+04 | 0.16086D+02 | 0.28250D+04 -- -- -- -- -- -- 1-2 | 5(1) | | 10(1) 12(1) | 0.27662D+04 | 0.29345D+02 | 0.28610D+04 -- -- -- -- -- -- 1-1 | 5(1) | | 4(1) | 0.27662D+04 | -0.37232D+02 | 0.27858D+04 -- -- -- -- -- -- 2-2 | 5(2) | | 4(2) | 0.54804D+04 | -0.45376D+02 | 0.55300D+04 -- -- -- -- -- -- 1-2 | 4(1) | | 12(2) | 0.27858D+04 | -0.21315D+02 | 0.28270D+04 -- -- -- -- -- -- 1-2 | 4(1) | | 32(2) | 0.27858D+04 | -0.18719D+02 | 0.28250D+04 -- -- -- -- -- -- 1-2 | 4(1) | | 31(1) 32(1) | 0.27858D+04 | 0.43219D+01 | 0.28562D+04 -- -- -- -- -- -- 1-2 | 4(1) | | 11(1) 12(1) | 0.27858D+04 | 0.49350D+01 | 0.28554D+04 -- -- -- -- -- -- 1-2 | 4(1) | | 30(2) | 0.27858D+04 | -0.16353D+02 | 0.28851D+04 -- -- -- -- -- -- 1-2 | 4(1) | | 10(2) | 0.27858D+04 | -0.20512D+02 | 0.28997D+04 -- -- -- -- -- -- 1-2 | 4(1) | | 10(1) 12(1) | 0.27858D+04 | 0.24938D+01 | 0.28610D+04 -- -- -- -- -- -- 1-2 | 3(1) | | 9(1) 11(1) | 0.29277D+04 | 0.25369D+02 | 0.29076D+04 -- -- -- -- -- -- 1-1 | 3(1) | | 2(1) | 0.29277D+04 | 0.14798D+02 | 0.29452D+04 -- -- -- -- -- -- 2-2 | 3(2) | | 27(2) | 0.58202D+04 | -0.53059D+01 | 0.58334D+04 -- -- -- -- -- -- 2-2 | 3(2) | | 2(2) | 0.58202D+04 | -0.12653D+02 | 0.58708D+04 -- -- -- -- -- -- 2-2 | 3(2) | | 26(2) | 0.58202D+04 | -0.26771D+02 | 0.58915D+04 -- -- -- -- -- -- 2-2 | 3(2) | | 25(2) | 0.58202D+04 | -0.29237D+02 | 0.58957D+04 -- -- -- -- -- -- 2-2 | 3(2) | | 1(2) | 0.58202D+04 | -0.61761D+01 | 0.58905D+04 -- -- -- -- -- -- 1-2 | 27(1) | | 9(1) 31(1) | 0.29301D+04 | -0.24927D+02 | 0.29091D+04 -- -- -- -- -- -- 2-2 | 27(2) | | 2(2) | 0.58334D+04 | -0.22155D+02 | 0.58708D+04 -- -- -- -- -- -- 2-2 | 27(2) | | 26(2) | 0.58334D+04 | -0.16425D+02 | 0.58915D+04 -- -- -- -- -- -- 2-2 | 27(2) | | 25(2) | 0.58334D+04 | -0.14883D+02 | 0.58957D+04 -- -- -- -- -- -- 2-2 | 27(2) | | 1(2) | 0.58334D+04 | -0.31466D+02 | 0.58905D+04 -- -- -- -- -- -- 2-2 | 2(2) | | 26(2) | 0.58708D+04 | -0.19566D+02 | 0.58915D+04 -- -- -- -- -- -- 2-2 | 2(2) | | 25(2) | 0.58708D+04 | -0.18560D+02 | 0.58957D+04 -- -- -- -- -- -- 2-2 | 2(2) | | 1(2) | 0.58708D+04 | -0.25568D+02 | 0.58905D+04 -- -- -- -- -- -- 1-1 | 26(1) | | 25(1) | 0.29575D+04 | -0.20440D+02 | 0.29604D+04 -- -- -- -- -- -- 2-2 | 26(2) | | 25(2) | 0.58915D+04 | -0.24640D+02 | 0.58957D+04 -- -- -- -- -- -- 2-2 | 26(2) | | 1(2) | 0.58915D+04 | -0.17355D+02 | 0.58905D+04 -- -- -- -- -- -- 2-2 | 25(2) | | 1(2) | 0.58957D+04 | -0.15777D+02 | 0.58905D+04 Projection of DVPT2 states on New Variational States ---------------------------------------------------- NOTE: Only states with projection lower than 80% are shown below. ## LOW CHANGES WITH RESPECT TO THE DEPERTURBED STATES (<=50%) ## State |22(1)> has overlap of 70.6% with state 6 State |21(1)> has overlap of 65.3% with state 8 State |12(1)> has overlap of 59.6% with state 23 State |31(1)> has overlap of 66.6% with state 25 State |5(1)> has overlap of 56.0% with state 35 State |27(1)> has overlap of 69.4% with state 38 State |2(1)> has overlap of 52.2% with state 39 State |26(1)> has overlap of 53.5% with state 40 State |25(1)> has overlap of 53.5% with state 41 State |38(1);17(1)> has overlap of 70.0% with state 143 State |38(1);36(1)> has overlap of 50.1% with state 157 State |36(1);19(1)> has overlap of 69.3% with state 158 State |22(1);15(1)> has overlap of 64.4% with state 219 State |12(2)> has overlap of 70.4% with state 318 State |32(1);31(1)> has overlap of 78.5% with state 366 State |12(1);11(1)> has overlap of 79.7% with state 390 State |30(2)> has overlap of 79.4% with state 420 State |12(1);10(1)> has overlap of 79.7% with state 443 State |10(2)> has overlap of 79.1% with state 448 State |31(1);9(1)> has overlap of 69.4% with state 473 State |11(1);9(1)> has overlap of 63.7% with state 474 State |28(2)> has overlap of 56.0% with state 672 State |4(2)> has overlap of 77.0% with state 708 State |3(2)> has overlap of 52.4% with state 783 State |25(2)> has overlap of 60.5% with state 903 State |1(2)> has overlap of 77.3% with state 945 ## HIGH CHANGES WITH RESPECT TO THE DEPERTURBED STATES ## State |11(1)> has overlap of 46.0% with state 26 State |4(1)> has overlap of 36.5% with state 36 Highest overlap with available state (28.0% vs 38.1%). State |3(1)> has overlap of 28.0% with state 37 Highest overlap with available state (21.9% vs 44.8%). State |19(1);17(1)> has overlap of 21.9% with state 144 State |32(2)> has overlap of 44.3% with state 342 Highest overlap with available state (40.1% vs 43.1%). State |5(2)> has overlap of 40.1% with state 637 Highest overlap with available state (34.9% vs 37.1%). State |27(2)> has overlap of 34.9% with state 822 Highest overlap with available state (32.1% vs 43.9%). State |2(2)> has overlap of 32.1% with state 862 Highest overlap with available state (12.2% vs 36.9%). State |26(2)> has overlap of 12.2% with state 745 Vibrational Energies (cm^-1) ---------------------------- Mode(n) E(depert.) E(after diag.) 2(1) 2945.198 2957.833 3(1) 2927.702 2933.580 4(1) 2785.785 2787.388 5(1) 2766.232 2726.004 10(1) 1453.342 1456.791 11(1) 1439.561 1436.436 12(1) 1415.695 1412.377 13(1) 1267.479 1269.368 15(1) 1186.216 1186.900 19(1) 422.686 422.862 20(1) 362.912 366.719 21(1) 280.620 312.304 22(1) 228.653 193.161 25(1) 2960.371 2979.434 26(1) 2957.518 2938.454 27(1) 2930.140 2946.675 28(1) 2768.736 2754.727 29(1) 1469.344 1469.205 30(1) 1443.220 1447.610 31(1) 1440.882 1438.090 39(1) 246.086 247.757 40(1) 222.724 221.053 1(2) 5890.489 5912.804 2(2) 5870.819 5902.456 3(2) 5820.179 5824.137 4(2) 5530.044 5561.567 5(2) 5480.373 5421.217 9(2) 2931.294 2932.450 10(2) 2899.680 2907.245 12(2) 2826.998 2829.647 25(2) 5895.715 5918.551 26(2) 5891.522 5767.113 27(2) 5833.416 5877.080 28(2) 5476.012 5503.643 30(2) 2885.078 2884.535 31(2) 2874.228 2874.783 32(2) 2824.992 2841.383 11(1) 9(1) 2907.553 2889.039 12(1) 10(1) 2860.952 2870.868 12(1) 11(1) 2855.425 2855.711 19(1) 17(1) 1440.968 1446.876 20(1) 18(1) 1171.432 1170.747 22(1) 15(1) 1411.864 1411.360 23(1) 21(1) 368.400 368.223 31(1) 9(1) 2909.096 2892.561 32(1) 10(1) 2859.950 2869.613 32(1) 12(1) 2827.636 2831.983 32(1) 31(1) 2856.217 2856.777 35(1) 19(1) 1481.599 1481.795 35(1) 20(1) 1419.935 1415.546 36(1) 19(1) 1447.705 1449.682 38(1) 17(1) 1444.285 1445.487 38(1) 36(1) 1444.692 1442.281 39(1) 15(1) 1429.188 1428.801 40(1) 36(1) 1248.628 1246.738 ================================================== Anharmonic Zero Point Energy ================================================== Anharmonic X0 Term ------------------ U term : cm-1 = -0.06446 ; Kcal/mol = 0.000 ; KJ/mol = -0.001 Coriolis : cm-1 = -1.69835 ; Kcal/mol = -0.005 ; KJ/mol = -0.020 Anharmonic : cm-1 = -114.05764 ; Kcal/mol = -0.326 ; KJ/mol = -1.364 Total X0 : cm-1 = -115.82045 ; Kcal/mol = -0.331 ; KJ/mol = -1.386 Anharmonic Zero Point Energy ---------------------------- Harmonic : cm-1 = 30063.24081 ; Kcal/mol = 85.955 ; KJ/mol = 359.636 Anharmonic Pot.: cm-1 = -929.04657 ; Kcal/mol = -2.656 ; KJ/mol = -11.114 Watson+Coriolis: cm-1 = 6.67744 ; Kcal/mol = 0.019 ; KJ/mol = 0.080 Total Anharm : cm-1 = 29140.87168 ; Kcal/mol = 83.318 ; KJ/mol = 348.602 ================================================== Vibrational Energies at Anharmonic Level ================================================== Units: Vibrational energies and rotational constants in cm^-1. NOTE: Transition energies are given with respect to the ground state. NOTE: H and L indicates if there is a high or low overlap with the state to which it is assigned. In absence of indicator, the state is unchanged or nearly unchanged after variational correction. Reference Data -------------- E(harm) E(anharm) Aa(x) Ba(y) Ca(z) Equilibrium Geometry 0.161060 0.048484 0.048299 Ground State 30063.241 29140.872 0.160327 0.047895 0.047883 Fundamental Bands ----------------- Mode(n) Status E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 1(1) active 3100.180 2961.398 0.160268 0.047877 0.047865 H 2(1) active 3059.432 2957.833 0.160259 0.047875 0.047863 L 3(1) active 3055.595 2933.580 0.160261 0.047870 0.047864 L 4(1) active 2937.769 2787.388 0.160431 0.047755 0.047746 H 5(1) active 2927.332 2726.004 0.160407 0.047747 0.047737 6(1) active 2691.401 2579.810 0.160210 0.047912 0.047890 7(1) active 2321.781 2215.944 0.159601 0.049848 0.049789 8(1) active 1512.800 1470.174 0.160852 0.047899 0.047893 9(1) active 1508.659 1469.504 0.160281 0.047932 0.047923 10(1) active 1490.433 1456.791 0.160183 0.047877 0.047868 L 11(1) active 1487.246 1436.436 0.160352 0.047907 0.047895 H 12(1) active 1449.397 1412.377 0.159778 0.047860 0.047821 13(1) active 1306.208 1269.368 0.160074 0.047814 0.047833 14(1) active 1248.750 1211.808 0.160495 0.047689 0.047671 15(1) active 1220.803 1186.900 0.160072 0.047825 0.047814 16(1) active 1122.338 1099.855 0.160103 0.047926 0.047897 17(1) active 1053.993 1023.469 0.159913 0.047830 0.047818 18(1) active 828.278 805.346 0.159827 0.047900 0.047889 19(1) active 436.924 422.862 0.160149 0.047889 0.047921 20(1) active 388.785 366.719 0.160097 0.047844 0.047834 H 21(1) active 327.477 312.304 0.160229 0.047317 0.047266 H 22(1) active 264.243 193.161 0.159929 0.048043 0.048049 23(1) active 108.512 94.086 0.160347 0.047476 0.047464 24(1) active 35.941 -14.984 0.161719 0.047998 0.047857 H 25(1) active 3099.469 2979.434 0.160284 0.047879 0.047870 H 26(1) active 3095.616 2938.454 0.160274 0.047879 0.047869 H 27(1) active 3056.326 2946.675 0.160262 0.047873 0.047857 28(1) active 2925.978 2754.727 0.160506 0.047759 0.047746 29(1) active 1513.288 1469.205 0.160844 0.047903 0.047883 30(1) active 1489.539 1447.610 0.160420 0.047899 0.047886 H 31(1) active 1486.602 1438.090 0.160348 0.047908 0.047895 32(1) active 1449.787 1414.701 0.159789 0.047829 0.047845 33(1) active 1306.729 1270.618 0.160080 0.047845 0.047803 34(1) active 1123.782 1099.078 0.160108 0.047881 0.047887 35(1) active 1076.584 1055.851 0.160159 0.047855 0.047845 36(1) active 1054.521 1026.128 0.159925 0.047820 0.047811 37(1) active 565.881 503.115 0.160948 0.046579 0.046614 38(1) active 433.647 423.455 0.160132 0.047935 0.047878 39(1) active 264.879 247.757 0.159932 0.048064 0.048033 40(1) active 240.835 221.053 0.160092 0.048007 0.047995 41(1) active 38.526 -403.577 0.161105 0.047830 0.047993 42(1) active 20.214 -1292.646 0.161202 0.047753 0.048093 Overtones --------- Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) H 1(2) 6200.360 5912.804 0.160209 0.047860 0.047848 L 2(2) 6118.863 5902.456 0.160191 0.047855 0.047843 H 3(2) 6111.191 5824.137 0.160196 0.047846 0.047844 H 4(2) 5875.538 5561.567 0.160536 0.047615 0.047609 L 5(2) 5854.664 5421.217 0.160487 0.047599 0.047591 6(2) 5382.801 5066.784 0.160093 0.047929 0.047898 7(2) 4643.561 4176.763 0.158875 0.051801 0.051694 8(2) 3025.601 2938.706 0.161378 0.047903 0.047903 9(2) 3017.318 2932.450 0.160235 0.047969 0.047963 H 10(2) 2980.865 2907.245 0.160040 0.047860 0.047852 11(2) 2974.492 2871.895 0.160377 0.047920 0.047907 H 12(2) 2898.793 2829.647 0.159229 0.047826 0.047759 13(2) 2612.416 2529.265 0.159822 0.047732 0.047782 14(2) 2497.501 2419.297 0.160663 0.047484 0.047459 15(2) 2441.606 2370.615 0.159818 0.047756 0.047744 16(2) 2244.677 2196.976 0.159879 0.047956 0.047910 17(2) 2107.986 2041.662 0.159499 0.047765 0.047752 18(2) 1656.557 1607.501 0.159327 0.047906 0.047894 19(2) 873.848 844.527 0.159972 0.047883 0.047958 20(2) 777.569 717.315 0.159867 0.047793 0.047784 21(2) 654.955 536.207 0.160131 0.046739 0.046649 22(2) 528.486 450.741 0.159532 0.048191 0.048216 23(2) 217.023 183.236 0.160368 0.047056 0.047044 24(2) 71.883 -36.688 0.163112 0.048101 0.047830 H 25(2) 6198.939 5918.551 0.160241 0.047862 0.047856 L 26(2) 6191.233 5767.113 0.160222 0.047863 0.047854 L 27(2) 6112.653 5877.080 0.160197 0.047852 0.047831 H 28(2) 5851.957 5503.643 0.160685 0.047622 0.047610 29(2) 3026.575 2936.810 0.161362 0.047912 0.047883 H 30(2) 2979.078 2884.535 0.160513 0.047902 0.047890 31(2) 2973.205 2874.783 0.160370 0.047921 0.047907 L 32(2) 2899.574 2841.383 0.159252 0.047762 0.047806 33(2) 2613.459 2535.561 0.159834 0.047794 0.047724 34(2) 2247.565 2195.333 0.159888 0.047868 0.047890 35(2) 2153.169 2110.663 0.159992 0.047816 0.047806 36(2) 2109.041 2047.066 0.159524 0.047746 0.047739 37(2) 1131.761 911.275 0.161569 0.045263 0.045344 38(2) 867.294 846.267 0.159938 0.047974 0.047873 39(2) 529.758 487.632 0.159537 0.048234 0.048182 40(2) 481.670 447.403 0.159858 0.048119 0.048106 41(2) 77.051 -912.085 0.161884 0.047766 0.048102 42(2) 40.428 -3521.921 0.162077 0.047611 0.048302 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 2(1) 1(1) 6159.612 5860.124 0.160200 0.047857 0.047845 3(1) 1(1) 6155.775 5878.030 0.160202 0.047853 0.047846 3(1) 2(1) 6115.027 5847.403 0.160193 0.047850 0.047844 4(1) 1(1) 6037.949 5748.271 0.160372 0.047737 0.047728 4(1) 2(1) 5997.200 5728.008 0.160363 0.047735 0.047726 4(1) 3(1) 5993.364 5707.419 0.160366 0.047731 0.047727 5(1) 1(1) 6027.512 5728.246 0.160348 0.047729 0.047719 5(1) 2(1) 5986.764 5708.275 0.160339 0.047727 0.047717 5(1) 3(1) 5982.927 5685.070 0.160341 0.047722 0.047718 5(1) 4(1) 5865.101 5462.744 0.160511 0.047607 0.047600 6(1) 1(1) 5791.581 5541.287 0.160151 0.047894 0.047873 6(1) 2(1) 5750.832 5525.075 0.160142 0.047892 0.047870 6(1) 3(1) 5746.996 5507.503 0.160144 0.047887 0.047871 6(1) 4(1) 5629.169 5365.676 0.160314 0.047772 0.047753 6(1) 5(1) 5618.733 5346.106 0.160290 0.047764 0.047744 7(1) 1(1) 5421.961 5180.984 0.159542 0.049830 0.049771 7(1) 2(1) 5381.212 5165.105 0.159533 0.049828 0.049769 7(1) 3(1) 5377.376 5147.749 0.159535 0.049823 0.049769 7(1) 4(1) 5259.549 5012.704 0.159705 0.049708 0.049651 7(1) 5(1) 5249.113 4993.979 0.159681 0.049700 0.049643 7(1) 6(1) 5013.181 4793.159 0.159484 0.049865 0.049796 8(1) 1(1) 4612.980 4429.337 0.160794 0.047882 0.047875 8(1) 2(1) 4572.232 4413.707 0.160785 0.047879 0.047873 8(1) 3(1) 4568.396 4397.590 0.160787 0.047875 0.047874 8(1) 4(1) 4450.569 4246.972 0.160957 0.047759 0.047756 8(1) 5(1) 4440.132 4230.116 0.160933 0.047751 0.047747 8(1) 6(1) 4204.201 4049.973 0.160736 0.047916 0.047900 8(1) 7(1) 3834.581 3685.895 0.160127 0.049852 0.049799 9(1) 1(1) 4608.839 4425.743 0.160222 0.047914 0.047905 9(1) 2(1) 4568.091 4421.259 0.160213 0.047912 0.047903 9(1) 3(1) 4564.254 4390.443 0.160215 0.047908 0.047904 9(1) 4(1) 4446.428 4249.923 0.160386 0.047792 0.047786 9(1) 5(1) 4435.991 4229.377 0.160361 0.047784 0.047777 9(1) 6(1) 4200.060 4049.356 0.160164 0.047949 0.047930 9(1) 7(1) 3830.440 3686.365 0.159555 0.049885 0.049829 9(1) 8(1) 3021.460 2937.700 0.160807 0.047936 0.047933 10(1) 1(1) 4590.613 4413.979 0.160124 0.047860 0.047850 10(1) 2(1) 4549.864 4408.028 0.160115 0.047857 0.047848 10(1) 3(1) 4546.028 4385.893 0.160118 0.047853 0.047848 10(1) 4(1) 4428.201 4233.962 0.160288 0.047738 0.047730 10(1) 5(1) 4417.764 4215.138 0.160263 0.047729 0.047722 10(1) 6(1) 4181.833 4033.151 0.160066 0.047895 0.047875 10(1) 7(1) 3812.213 3668.350 0.159457 0.049830 0.049773 10(1) 8(1) 3003.233 2920.897 0.160709 0.047882 0.047878 10(1) 9(1) 2999.092 2921.195 0.160137 0.047915 0.047908 11(1) 1(1) 4587.426 4397.981 0.160293 0.047890 0.047877 11(1) 2(1) 4546.678 4385.817 0.160284 0.047887 0.047875 11(1) 3(1) 4542.841 4362.025 0.160286 0.047883 0.047876 11(1) 4(1) 4425.015 4219.952 0.160456 0.047767 0.047758 11(1) 5(1) 4414.578 4197.397 0.160432 0.047759 0.047749 11(1) 6(1) 4178.647 4019.387 0.160235 0.047924 0.047902 11(1) 7(1) 3809.027 3656.221 0.159626 0.049860 0.049801 11(1) 8(1) 3000.046 2908.604 0.160878 0.047912 0.047905 H 11(1) 9(1) 2995.905 2889.039 0.160306 0.047944 0.047935 11(1) 10(1) 2977.679 2891.286 0.160208 0.047890 0.047880 12(1) 1(1) 4549.577 4376.012 0.159719 0.047843 0.047803 12(1) 2(1) 4508.828 4362.236 0.159710 0.047840 0.047801 12(1) 3(1) 4504.992 4348.372 0.159712 0.047836 0.047802 12(1) 4(1) 4387.165 4195.894 0.159882 0.047720 0.047684 12(1) 5(1) 4376.729 4172.406 0.159858 0.047712 0.047675 12(1) 6(1) 4140.797 3995.496 0.159661 0.047877 0.047828 12(1) 7(1) 3771.177 3631.854 0.159052 0.049813 0.049727 12(1) 8(1) 2962.197 2884.750 0.160304 0.047865 0.047831 12(1) 9(1) 2958.056 2885.472 0.159732 0.047897 0.047861 H 12(1) 10(1) 2939.829 2870.868 0.159634 0.047843 0.047806 H 12(1) 11(1) 2936.643 2855.711 0.159803 0.047873 0.047833 13(1) 1(1) 4406.388 4228.011 0.160015 0.047796 0.047815 13(1) 2(1) 4365.640 4210.877 0.160007 0.047793 0.047813 13(1) 3(1) 4361.803 4195.378 0.160009 0.047789 0.047813 13(1) 4(1) 4243.977 4055.174 0.160179 0.047674 0.047695 13(1) 5(1) 4233.540 4036.064 0.160155 0.047665 0.047687 13(1) 6(1) 3997.609 3847.166 0.159958 0.047831 0.047840 13(1) 7(1) 3627.989 3483.945 0.159349 0.049766 0.049738 13(1) 8(1) 2819.008 2732.055 0.160600 0.047818 0.047843 13(1) 9(1) 2814.867 2734.899 0.160029 0.047851 0.047873 13(1) 10(1) 2796.640 2717.028 0.159931 0.047796 0.047817 13(1) 11(1) 2793.454 2705.329 0.160100 0.047826 0.047845 13(1) 12(1) 2755.605 2680.216 0.159526 0.047779 0.047771 14(1) 1(1) 4348.931 4172.913 0.160436 0.047672 0.047653 14(1) 2(1) 4308.182 4156.654 0.160427 0.047669 0.047651 14(1) 3(1) 4304.346 4139.197 0.160429 0.047665 0.047652 14(1) 4(1) 4186.519 3996.555 0.160599 0.047549 0.047534 14(1) 5(1) 4176.082 3977.000 0.160575 0.047541 0.047525 14(1) 6(1) 3940.151 3777.445 0.160378 0.047706 0.047678 14(1) 7(1) 3570.531 3415.451 0.159769 0.049642 0.049577 14(1) 8(1) 2761.551 2681.937 0.161021 0.047694 0.047681 14(1) 9(1) 2757.410 2681.122 0.160449 0.047726 0.047711 14(1) 10(1) 2739.183 2664.283 0.160351 0.047672 0.047656 14(1) 11(1) 2735.997 2651.301 0.160520 0.047702 0.047683 14(1) 12(1) 2698.147 2627.481 0.159946 0.047655 0.047609 14(1) 13(1) 2554.958 2478.929 0.160243 0.047608 0.047621 15(1) 1(1) 4320.983 4146.461 0.160014 0.047808 0.047796 15(1) 2(1) 4280.234 4131.795 0.160005 0.047805 0.047793 15(1) 3(1) 4276.398 4114.267 0.160007 0.047801 0.047794 15(1) 4(1) 4158.572 3968.519 0.160177 0.047685 0.047676 15(1) 5(1) 4148.135 3949.723 0.160153 0.047677 0.047668 15(1) 6(1) 3912.203 3766.062 0.159956 0.047842 0.047821 15(1) 7(1) 3542.584 3405.709 0.159347 0.049778 0.049719 15(1) 8(1) 2733.603 2653.777 0.160598 0.047830 0.047824 15(1) 9(1) 2729.462 2651.976 0.160027 0.047862 0.047854 15(1) 10(1) 2711.235 2636.614 0.159929 0.047808 0.047798 15(1) 11(1) 2708.049 2622.925 0.160098 0.047838 0.047826 15(1) 12(1) 2670.200 2598.786 0.159524 0.047791 0.047752 15(1) 13(1) 2527.011 2452.259 0.159820 0.047744 0.047763 15(1) 14(1) 2469.553 2397.663 0.160241 0.047620 0.047602 16(1) 1(1) 4222.519 4060.590 0.160044 0.047908 0.047879 16(1) 2(1) 4181.770 4044.960 0.160035 0.047905 0.047877 16(1) 3(1) 4177.934 4027.623 0.160037 0.047901 0.047877 16(1) 4(1) 4060.107 3884.965 0.160207 0.047786 0.047759 16(1) 5(1) 4049.670 3865.691 0.160183 0.047778 0.047751 16(1) 6(1) 3813.739 3679.577 0.159986 0.047943 0.047904 16(1) 7(1) 3444.119 3314.365 0.159377 0.049879 0.049802 16(1) 8(1) 2635.139 2568.153 0.160629 0.047930 0.047907 16(1) 9(1) 2630.998 2566.629 0.160057 0.047963 0.047937 16(1) 10(1) 2612.771 2549.570 0.159959 0.047908 0.047881 16(1) 11(1) 2609.584 2532.221 0.160128 0.047938 0.047909 16(1) 12(1) 2571.735 2510.757 0.159554 0.047891 0.047835 16(1) 13(1) 2428.546 2364.847 0.159851 0.047844 0.047846 16(1) 14(1) 2371.089 2311.848 0.160271 0.047720 0.047685 16(1) 15(1) 2343.141 2283.223 0.159849 0.047856 0.047827 17(1) 1(1) 4154.173 3984.324 0.159854 0.047812 0.047800 17(1) 2(1) 4113.424 3968.221 0.159845 0.047810 0.047797 17(1) 3(1) 4109.588 3952.101 0.159847 0.047806 0.047798 17(1) 4(1) 3991.762 3810.290 0.160017 0.047690 0.047680 17(1) 5(1) 3981.325 3791.069 0.159993 0.047682 0.047671 17(1) 6(1) 3745.393 3603.259 0.159796 0.047847 0.047825 17(1) 7(1) 3375.773 3237.910 0.159187 0.049783 0.049723 17(1) 8(1) 2566.793 2492.037 0.160439 0.047834 0.047827 17(1) 9(1) 2562.652 2494.317 0.159867 0.047867 0.047858 17(1) 10(1) 2544.425 2473.643 0.159769 0.047813 0.047802 17(1) 11(1) 2541.239 2462.074 0.159938 0.047842 0.047829 17(1) 12(1) 2503.389 2436.172 0.159364 0.047795 0.047755 17(1) 13(1) 2360.201 2282.866 0.159660 0.047749 0.047767 17(1) 14(1) 2302.743 2235.244 0.160081 0.047624 0.047606 17(1) 15(1) 2274.796 2207.994 0.159659 0.047760 0.047748 17(1) 16(1) 2176.331 2120.741 0.159689 0.047861 0.047831 18(1) 1(1) 3928.459 3767.240 0.159768 0.047883 0.047871 18(1) 2(1) 3887.710 3750.800 0.159759 0.047880 0.047868 18(1) 3(1) 3883.874 3733.364 0.159761 0.047876 0.047869 18(1) 4(1) 3766.047 3592.747 0.159931 0.047760 0.047751 18(1) 5(1) 3755.610 3573.056 0.159907 0.047752 0.047743 18(1) 6(1) 3519.679 3385.172 0.159710 0.047917 0.047896 18(1) 7(1) 3150.059 3019.289 0.159101 0.049853 0.049794 18(1) 8(1) 2341.079 2274.624 0.160353 0.047905 0.047899 18(1) 9(1) 2336.938 2273.716 0.159781 0.047937 0.047929 18(1) 10(1) 2318.711 2254.998 0.159683 0.047883 0.047873 18(1) 11(1) 2315.525 2244.306 0.159852 0.047913 0.047901 18(1) 12(1) 2277.675 2219.139 0.159278 0.047866 0.047827 18(1) 13(1) 2134.486 2068.878 0.159575 0.047819 0.047838 18(1) 14(1) 2077.029 2017.612 0.159995 0.047695 0.047677 18(1) 15(1) 2049.081 1989.132 0.159573 0.047831 0.047819 18(1) 16(1) 1950.617 1902.981 0.159603 0.047931 0.047902 18(1) 17(1) 1882.271 1824.120 0.159413 0.047836 0.047823 19(1) 1(1) 3537.104 3384.625 0.160090 0.047871 0.047903 19(1) 2(1) 3496.356 3368.608 0.160081 0.047869 0.047901 19(1) 3(1) 3492.519 3350.617 0.160084 0.047864 0.047901 19(1) 4(1) 3374.693 3209.119 0.160254 0.047749 0.047783 19(1) 5(1) 3364.256 3189.439 0.160229 0.047741 0.047775 19(1) 6(1) 3128.325 3002.527 0.160032 0.047906 0.047928 19(1) 7(1) 2758.705 2640.030 0.159423 0.049842 0.049826 19(1) 8(1) 1949.725 1891.349 0.160675 0.047893 0.047931 19(1) 9(1) 1945.583 1893.814 0.160104 0.047926 0.047961 19(1) 10(1) 1927.357 1874.843 0.160006 0.047872 0.047905 19(1) 11(1) 1924.170 1861.884 0.160175 0.047901 0.047933 19(1) 12(1) 1886.321 1837.734 0.159601 0.047854 0.047859 19(1) 13(1) 1743.132 1687.819 0.159897 0.047808 0.047870 19(1) 14(1) 1685.675 1633.918 0.160318 0.047683 0.047709 19(1) 15(1) 1657.727 1608.464 0.159895 0.047819 0.047851 19(1) 16(1) 1559.263 1523.112 0.159925 0.047920 0.047934 L 19(1) 17(1) 1490.917 1446.876 0.159735 0.047824 0.047855 19(1) 18(1) 1265.203 1225.620 0.159650 0.047894 0.047926 20(1) 1(1) 3488.965 3322.880 0.160038 0.047826 0.047816 20(1) 2(1) 3448.216 3306.477 0.160029 0.047824 0.047814 20(1) 3(1) 3444.380 3289.018 0.160031 0.047819 0.047814 20(1) 4(1) 3326.553 3148.371 0.160201 0.047704 0.047696 20(1) 5(1) 3316.116 3128.645 0.160177 0.047696 0.047688 20(1) 6(1) 3080.185 2942.745 0.159980 0.047861 0.047841 20(1) 7(1) 2710.565 2586.409 0.159371 0.049797 0.049739 20(1) 8(1) 1901.585 1834.118 0.160623 0.047848 0.047844 20(1) 9(1) 1897.444 1830.244 0.160051 0.047881 0.047874 20(1) 10(1) 1879.217 1817.262 0.159953 0.047826 0.047818 20(1) 11(1) 1876.031 1798.280 0.160122 0.047856 0.047846 20(1) 12(1) 1838.181 1778.981 0.159548 0.047809 0.047772 20(1) 13(1) 1694.992 1630.842 0.159844 0.047763 0.047783 20(1) 14(1) 1637.535 1574.018 0.160265 0.047638 0.047622 20(1) 15(1) 1609.587 1547.535 0.159842 0.047774 0.047764 20(1) 16(1) 1511.123 1466.672 0.159873 0.047875 0.047847 20(1) 17(1) 1442.777 1386.837 0.159683 0.047779 0.047768 20(1) 18(1) 1217.063 1170.747 0.159597 0.047849 0.047839 20(1) 19(1) 825.709 785.317 0.159919 0.047838 0.047871 21(1) 1(1) 3427.658 3240.979 0.160170 0.047299 0.047248 21(1) 2(1) 3386.909 3224.678 0.160161 0.047297 0.047246 21(1) 3(1) 3383.073 3207.103 0.160163 0.047292 0.047247 21(1) 4(1) 3265.246 3062.758 0.160333 0.047177 0.047129 21(1) 5(1) 3254.809 3042.864 0.160309 0.047169 0.047120 21(1) 6(1) 3018.878 2858.838 0.160112 0.047334 0.047273 21(1) 7(1) 2649.258 2584.182 0.159503 0.049270 0.049172 21(1) 8(1) 1840.278 1750.812 0.160755 0.047321 0.047276 21(1) 9(1) 1836.137 1749.873 0.160183 0.047354 0.047306 21(1) 10(1) 1817.910 1733.660 0.160085 0.047299 0.047251 21(1) 11(1) 1814.724 1720.071 0.160254 0.047329 0.047278 21(1) 12(1) 1776.874 1695.881 0.159680 0.047282 0.047204 21(1) 13(1) 1633.685 1546.733 0.159977 0.047235 0.047216 21(1) 14(1) 1576.228 1457.275 0.160397 0.047111 0.047054 21(1) 15(1) 1548.280 1465.683 0.159975 0.047247 0.047197 21(1) 16(1) 1449.816 1381.733 0.160005 0.047348 0.047280 21(1) 17(1) 1381.470 1304.055 0.159815 0.047252 0.047201 21(1) 18(1) 1155.756 1086.056 0.159729 0.047322 0.047272 21(1) 19(1) 764.402 702.303 0.160052 0.047311 0.047304 21(1) 20(1) 716.262 640.628 0.159999 0.047266 0.047217 22(1) 1(1) 3364.423 3189.024 0.159871 0.048025 0.048032 22(1) 2(1) 3323.675 3173.037 0.159862 0.048023 0.048029 22(1) 3(1) 3319.838 3155.821 0.159864 0.048018 0.048030 22(1) 4(1) 3202.012 3015.822 0.160034 0.047903 0.047912 22(1) 5(1) 3191.575 2996.011 0.160010 0.047895 0.047903 22(1) 6(1) 2955.644 2808.448 0.159813 0.048060 0.048057 22(1) 7(1) 2586.024 2440.478 0.159204 0.049996 0.049955 22(1) 8(1) 1777.043 1697.851 0.160455 0.048047 0.048059 22(1) 9(1) 1772.902 1697.497 0.159884 0.048080 0.048089 22(1) 10(1) 1754.676 1682.321 0.159786 0.048025 0.048034 22(1) 11(1) 1751.489 1668.274 0.159955 0.048055 0.048061 22(1) 12(1) 1713.640 1644.600 0.159381 0.048008 0.047987 22(1) 13(1) 1570.451 1494.873 0.159677 0.047962 0.047999 22(1) 14(1) 1512.994 1440.756 0.160098 0.047837 0.047837 H 22(1) 15(1) 1485.046 1411.360 0.159675 0.047973 0.047980 22(1) 16(1) 1386.581 1328.525 0.159706 0.048074 0.048063 22(1) 17(1) 1318.236 1252.158 0.159515 0.047978 0.047984 22(1) 18(1) 1092.522 1032.268 0.159430 0.048048 0.048055 22(1) 19(1) 701.167 648.466 0.159752 0.048037 0.048087 22(1) 20(1) 653.028 587.556 0.159699 0.047992 0.048000 22(1) 21(1) 591.721 510.106 0.159832 0.047465 0.047432 23(1) 1(1) 3208.692 3055.438 0.160288 0.047458 0.047446 23(1) 2(1) 3167.943 3039.170 0.160280 0.047455 0.047443 23(1) 3(1) 3164.107 3021.469 0.160282 0.047451 0.047444 23(1) 4(1) 3046.280 2879.406 0.160452 0.047336 0.047326 23(1) 5(1) 3035.844 2859.754 0.160427 0.047327 0.047317 23(1) 6(1) 2799.912 2674.125 0.160230 0.047493 0.047471 23(1) 7(1) 2430.292 2316.813 0.159621 0.049428 0.049369 23(1) 8(1) 1621.312 1564.163 0.160873 0.047480 0.047473 23(1) 9(1) 1617.171 1563.784 0.160302 0.047513 0.047504 23(1) 10(1) 1598.944 1547.320 0.160204 0.047458 0.047448 23(1) 11(1) 1595.758 1533.738 0.160373 0.047488 0.047475 23(1) 12(1) 1557.908 1509.788 0.159799 0.047441 0.047401 23(1) 13(1) 1414.720 1361.423 0.160095 0.047394 0.047413 23(1) 14(1) 1357.262 1305.536 0.160516 0.047270 0.047251 23(1) 15(1) 1329.315 1279.912 0.160093 0.047406 0.047394 23(1) 16(1) 1230.850 1193.737 0.160123 0.047506 0.047477 23(1) 17(1) 1162.504 1117.558 0.159933 0.047411 0.047398 23(1) 18(1) 936.790 899.369 0.159848 0.047481 0.047469 23(1) 19(1) 545.436 516.482 0.160170 0.047470 0.047501 23(1) 20(1) 497.296 455.869 0.160117 0.047425 0.047414 23(1) 21(1) 435.989 368.223 0.160250 0.046897 0.046846 23(1) 22(1) 372.755 320.923 0.159950 0.047624 0.047630 24(1) 1(1) 3136.121 2946.782 0.161661 0.047981 0.047839 24(1) 2(1) 3095.373 2929.942 0.161652 0.047978 0.047836 24(1) 3(1) 3091.537 2911.802 0.161654 0.047974 0.047837 24(1) 4(1) 2973.710 2771.123 0.161824 0.047858 0.047719 24(1) 5(1) 2963.273 2751.434 0.161800 0.047850 0.047711 24(1) 6(1) 2727.342 2565.629 0.161603 0.048015 0.047864 24(1) 7(1) 2357.722 2212.611 0.160994 0.049951 0.049762 24(1) 8(1) 1548.742 1455.135 0.162245 0.048002 0.047867 24(1) 9(1) 1544.601 1455.406 0.161674 0.048035 0.047897 24(1) 10(1) 1526.374 1438.458 0.161576 0.047981 0.047841 24(1) 11(1) 1523.187 1425.350 0.161745 0.048011 0.047869 24(1) 12(1) 1485.338 1400.264 0.161171 0.047963 0.047795 24(1) 13(1) 1342.149 1252.299 0.161467 0.047917 0.047806 24(1) 14(1) 1284.692 1197.174 0.161888 0.047793 0.047645 24(1) 15(1) 1256.744 1170.389 0.161465 0.047929 0.047787 24(1) 16(1) 1158.280 1085.094 0.161496 0.048029 0.047870 24(1) 17(1) 1089.934 1007.258 0.161305 0.047933 0.047791 24(1) 18(1) 864.220 790.025 0.161220 0.048004 0.047862 24(1) 19(1) 472.866 406.845 0.161542 0.047992 0.047894 24(1) 20(1) 424.726 345.261 0.161489 0.047947 0.047807 24(1) 21(1) 363.419 266.320 0.161622 0.047420 0.047240 24(1) 22(1) 300.184 207.091 0.161322 0.048146 0.048023 24(1) 23(1) 144.453 77.829 0.161740 0.047579 0.047437 25(1) 1(1) 6199.649 5890.814 0.160225 0.047861 0.047852 25(1) 2(1) 6158.901 5871.827 0.160216 0.047858 0.047849 25(1) 3(1) 6155.065 5834.618 0.160218 0.047854 0.047850 25(1) 4(1) 6037.238 5747.232 0.160388 0.047739 0.047732 25(1) 5(1) 6026.801 5726.919 0.160364 0.047730 0.047723 25(1) 6(1) 5790.870 5540.209 0.160167 0.047896 0.047877 25(1) 7(1) 5421.250 5179.979 0.159558 0.049831 0.049775 25(1) 8(1) 4612.270 4429.168 0.160810 0.047883 0.047879 25(1) 9(1) 4608.129 4424.517 0.160238 0.047916 0.047910 25(1) 10(1) 4589.902 4412.753 0.160140 0.047861 0.047854 25(1) 11(1) 4586.715 4393.074 0.160309 0.047891 0.047881 25(1) 12(1) 4548.866 4372.586 0.159735 0.047844 0.047807 25(1) 13(1) 4405.677 4227.692 0.160032 0.047797 0.047819 25(1) 14(1) 4348.220 4171.887 0.160452 0.047673 0.047658 25(1) 15(1) 4320.272 4145.429 0.160030 0.047809 0.047800 25(1) 16(1) 4221.808 4058.490 0.160060 0.047909 0.047883 25(1) 17(1) 4153.462 3984.257 0.159870 0.047814 0.047804 25(1) 18(1) 3927.748 3766.183 0.159784 0.047884 0.047875 25(1) 19(1) 3536.394 3383.306 0.160107 0.047873 0.047907 25(1) 20(1) 3488.254 3321.797 0.160054 0.047827 0.047820 25(1) 21(1) 3426.947 3240.012 0.160186 0.047300 0.047253 25(1) 22(1) 3363.712 3188.159 0.159887 0.048026 0.048036 25(1) 23(1) 3207.981 3054.205 0.160305 0.047459 0.047450 25(1) 24(1) 3135.411 2945.069 0.161677 0.047982 0.047843 26(1) 1(1) 6195.796 5884.789 0.160216 0.047861 0.047851 26(1) 2(1) 6155.048 5867.321 0.160207 0.047859 0.047848 26(1) 3(1) 6151.212 5836.359 0.160209 0.047854 0.047849 26(1) 4(1) 6033.385 5744.385 0.160379 0.047739 0.047731 26(1) 5(1) 6022.948 5724.119 0.160355 0.047731 0.047722 26(1) 6(1) 5787.017 5537.356 0.160158 0.047896 0.047876 26(1) 7(1) 5417.397 5177.129 0.159549 0.049832 0.049774 26(1) 8(1) 4608.417 4426.256 0.160800 0.047883 0.047879 26(1) 9(1) 4604.276 4421.622 0.160229 0.047916 0.047909 26(1) 10(1) 4586.049 4408.995 0.160131 0.047861 0.047853 26(1) 11(1) 4582.862 4391.062 0.160300 0.047891 0.047881 26(1) 12(1) 4545.013 4371.063 0.159726 0.047844 0.047806 26(1) 13(1) 4401.824 4224.951 0.160022 0.047798 0.047818 26(1) 14(1) 4344.367 4169.047 0.160443 0.047673 0.047657 26(1) 15(1) 4316.419 4142.531 0.160020 0.047809 0.047799 26(1) 16(1) 4217.955 4055.831 0.160051 0.047910 0.047882 26(1) 17(1) 4149.609 3981.406 0.159860 0.047814 0.047803 26(1) 18(1) 3923.895 3763.343 0.159775 0.047884 0.047874 26(1) 19(1) 3532.541 3380.311 0.160097 0.047873 0.047906 26(1) 20(1) 3484.401 3318.958 0.160044 0.047828 0.047819 26(1) 21(1) 3423.094 3237.126 0.160177 0.047301 0.047252 26(1) 22(1) 3359.859 3185.298 0.159877 0.048027 0.048035 26(1) 23(1) 3204.128 3051.366 0.160295 0.047460 0.047449 26(1) 24(1) 3131.558 2942.314 0.161667 0.047982 0.047842 26(1) 25(1) 6195.086 5869.111 0.160232 0.047862 0.047855 27(1) 1(1) 6156.507 5834.305 0.160203 0.047856 0.047839 27(1) 2(1) 6115.758 5831.601 0.160194 0.047853 0.047837 27(1) 3(1) 6111.922 5847.473 0.160196 0.047849 0.047838 27(1) 4(1) 5994.095 5711.786 0.160366 0.047733 0.047720 27(1) 5(1) 5983.658 5693.288 0.160342 0.047725 0.047711 27(1) 6(1) 5747.727 5510.047 0.160145 0.047890 0.047864 27(1) 7(1) 5378.107 5150.319 0.159536 0.049826 0.049763 27(1) 8(1) 4569.127 4396.008 0.160788 0.047878 0.047867 27(1) 9(1) 4564.986 4392.690 0.160216 0.047910 0.047897 27(1) 10(1) 4546.759 4388.103 0.160118 0.047856 0.047842 27(1) 11(1) 4543.572 4370.547 0.160287 0.047886 0.047869 27(1) 12(1) 4505.723 4346.576 0.159713 0.047839 0.047795 27(1) 13(1) 4362.534 4195.239 0.160009 0.047792 0.047807 27(1) 14(1) 4305.077 4141.574 0.160430 0.047668 0.047645 27(1) 15(1) 4277.129 4116.690 0.160008 0.047804 0.047788 27(1) 16(1) 4178.665 4029.943 0.160038 0.047904 0.047871 27(1) 17(1) 4110.319 3952.663 0.159848 0.047808 0.047792 27(1) 18(1) 3884.605 3735.824 0.159762 0.047879 0.047863 27(1) 19(1) 3493.251 3353.396 0.160084 0.047867 0.047895 27(1) 20(1) 3445.111 3291.692 0.160032 0.047822 0.047808 27(1) 21(1) 3383.804 3209.516 0.160164 0.047295 0.047240 27(1) 22(1) 3320.570 3158.027 0.159864 0.048021 0.048023 27(1) 23(1) 3164.838 3024.222 0.160282 0.047454 0.047437 27(1) 24(1) 3092.268 2915.701 0.161654 0.047976 0.047831 27(1) 25(1) 6155.796 5863.642 0.160219 0.047857 0.047844 27(1) 26(1) 6151.943 5857.900 0.160209 0.047857 0.047843 28(1) 1(1) 6026.159 5730.471 0.160447 0.047741 0.047729 28(1) 2(1) 5985.410 5708.945 0.160438 0.047738 0.047726 28(1) 3(1) 5981.574 5695.171 0.160440 0.047734 0.047727 28(1) 4(1) 5863.747 5483.091 0.160610 0.047619 0.047609 28(1) 5(1) 5853.310 5483.809 0.160586 0.047610 0.047600 28(1) 6(1) 5617.379 5348.671 0.160389 0.047776 0.047754 28(1) 7(1) 5247.759 4996.784 0.159780 0.049711 0.049652 28(1) 8(1) 4438.779 4219.936 0.161032 0.047763 0.047756 28(1) 9(1) 4434.638 4232.218 0.160460 0.047796 0.047786 28(1) 10(1) 4416.411 4217.492 0.160362 0.047741 0.047731 28(1) 11(1) 4413.225 4204.969 0.160531 0.047771 0.047758 28(1) 12(1) 4375.375 4180.636 0.159957 0.047724 0.047684 28(1) 13(1) 4232.186 4039.219 0.160254 0.047677 0.047696 28(1) 14(1) 4174.729 3979.551 0.160674 0.047553 0.047534 28(1) 15(1) 4146.781 3952.236 0.160252 0.047689 0.047677 28(1) 16(1) 4048.317 3868.550 0.160282 0.047789 0.047760 28(1) 17(1) 3979.971 3793.065 0.160092 0.047694 0.047681 28(1) 18(1) 3754.257 3575.558 0.160006 0.047764 0.047752 28(1) 19(1) 3362.903 3192.366 0.160329 0.047753 0.047784 28(1) 20(1) 3314.763 3131.359 0.160276 0.047708 0.047697 28(1) 21(1) 3253.456 3045.761 0.160408 0.047180 0.047129 28(1) 22(1) 3190.222 2999.567 0.160109 0.047907 0.047913 28(1) 23(1) 3034.490 2862.473 0.160527 0.047339 0.047327 28(1) 24(1) 2961.920 2754.812 0.161899 0.047862 0.047720 28(1) 25(1) 6025.448 5729.643 0.160463 0.047742 0.047733 28(1) 26(1) 6021.595 5726.786 0.160454 0.047743 0.047732 28(1) 27(1) 5982.305 5690.433 0.160441 0.047737 0.047720 29(1) 1(1) 4613.468 4429.770 0.160786 0.047886 0.047865 29(1) 2(1) 4572.719 4413.761 0.160777 0.047883 0.047863 29(1) 3(1) 4568.883 4392.572 0.160779 0.047879 0.047864 29(1) 4(1) 4451.056 4243.565 0.160949 0.047763 0.047746 29(1) 5(1) 4440.620 4217.838 0.160925 0.047755 0.047737 29(1) 6(1) 4204.688 4049.159 0.160728 0.047920 0.047890 29(1) 7(1) 3835.068 3685.237 0.160119 0.049856 0.049788 29(1) 8(1) 3026.088 2938.331 0.161370 0.047908 0.047893 29(1) 9(1) 3021.947 2936.818 0.160799 0.047940 0.047923 29(1) 10(1) 3003.720 2920.423 0.160701 0.047886 0.047867 29(1) 11(1) 3000.534 2906.085 0.160870 0.047916 0.047895 29(1) 12(1) 2962.684 2882.015 0.160296 0.047869 0.047821 29(1) 13(1) 2819.496 2734.135 0.160592 0.047822 0.047832 29(1) 14(1) 2762.038 2681.210 0.161013 0.047698 0.047671 29(1) 15(1) 2734.090 2652.941 0.160590 0.047834 0.047813 29(1) 16(1) 2635.626 2564.845 0.160621 0.047934 0.047896 29(1) 17(1) 2567.280 2490.981 0.160430 0.047838 0.047817 29(1) 18(1) 2341.566 2273.781 0.160345 0.047909 0.047888 29(1) 19(1) 1950.212 1890.952 0.160667 0.047897 0.047920 29(1) 20(1) 1902.072 1833.986 0.160614 0.047852 0.047833 29(1) 21(1) 1840.765 1750.152 0.160747 0.047325 0.047266 29(1) 22(1) 1777.531 1697.602 0.160447 0.048051 0.048049 29(1) 23(1) 1621.799 1563.349 0.160865 0.047484 0.047463 29(1) 24(1) 1549.229 1454.037 0.162237 0.048007 0.047856 29(1) 25(1) 4612.757 4427.882 0.160802 0.047887 0.047869 29(1) 26(1) 4608.904 4424.735 0.160792 0.047887 0.047868 29(1) 27(1) 4569.614 4398.952 0.160779 0.047882 0.047857 29(1) 28(1) 4439.266 4233.162 0.161024 0.047767 0.047746 30(1) 1(1) 4589.719 4402.375 0.160361 0.047881 0.047869 30(1) 2(1) 4548.970 4384.604 0.160352 0.047878 0.047866 30(1) 3(1) 4545.134 4367.584 0.160354 0.047874 0.047867 30(1) 4(1) 4427.308 4219.443 0.160524 0.047759 0.047749 30(1) 5(1) 4416.871 4196.516 0.160500 0.047751 0.047740 30(1) 6(1) 4180.939 4023.000 0.160303 0.047916 0.047894 30(1) 7(1) 3811.319 3658.218 0.159694 0.049851 0.049792 30(1) 8(1) 3002.339 2915.500 0.160946 0.047903 0.047896 30(1) 9(1) 2998.198 2910.569 0.160374 0.047936 0.047926 30(1) 10(1) 2979.971 2894.892 0.160276 0.047881 0.047871 30(1) 11(1) 2976.785 2880.711 0.160445 0.047911 0.047898 30(1) 12(1) 2938.935 2857.584 0.159871 0.047864 0.047824 30(1) 13(1) 2795.747 2706.549 0.160167 0.047817 0.047836 30(1) 14(1) 2738.289 2655.070 0.160588 0.047693 0.047674 30(1) 15(1) 2710.342 2627.240 0.160165 0.047829 0.047817 30(1) 16(1) 2611.877 2540.083 0.160196 0.047929 0.047900 30(1) 17(1) 2543.532 2465.834 0.160006 0.047834 0.047821 30(1) 18(1) 2317.817 2248.049 0.159920 0.047904 0.047892 30(1) 19(1) 1926.463 1863.711 0.160242 0.047893 0.047924 30(1) 20(1) 1878.323 1805.952 0.160190 0.047848 0.047837 30(1) 21(1) 1817.016 1724.059 0.160322 0.047321 0.047269 30(1) 22(1) 1753.782 1671.272 0.160022 0.048047 0.048053 30(1) 23(1) 1598.050 1537.287 0.160440 0.047479 0.047467 30(1) 24(1) 1525.480 1427.047 0.161812 0.048002 0.047860 30(1) 25(1) 4589.008 4401.411 0.160377 0.047882 0.047873 30(1) 26(1) 4585.155 4398.998 0.160367 0.047883 0.047872 30(1) 27(1) 4545.865 4369.940 0.160355 0.047877 0.047860 30(1) 28(1) 4415.517 4198.949 0.160599 0.047762 0.047750 30(1) 29(1) 3002.826 2914.668 0.160937 0.047907 0.047886 31(1) 1(1) 4586.783 4394.135 0.160289 0.047891 0.047878 31(1) 2(1) 4546.034 4387.474 0.160280 0.047888 0.047875 31(1) 3(1) 4542.198 4368.947 0.160283 0.047884 0.047876 31(1) 4(1) 4424.371 4222.449 0.160453 0.047768 0.047758 31(1) 5(1) 4413.934 4202.208 0.160428 0.047760 0.047749 31(1) 6(1) 4178.003 4020.744 0.160231 0.047925 0.047903 31(1) 7(1) 3808.383 3657.604 0.159622 0.049861 0.049801 31(1) 8(1) 2999.403 2908.492 0.160874 0.047912 0.047905 H 31(1) 9(1) 2995.262 2892.561 0.160303 0.047945 0.047935 31(1) 10(1) 2977.035 2892.895 0.160205 0.047891 0.047880 31(1) 11(1) 2973.848 2874.905 0.160373 0.047921 0.047907 31(1) 12(1) 2935.999 2857.045 0.159799 0.047874 0.047833 31(1) 13(1) 2792.810 2705.621 0.160096 0.047827 0.047845 31(1) 14(1) 2735.353 2652.585 0.160516 0.047703 0.047683 31(1) 15(1) 2707.405 2624.252 0.160094 0.047839 0.047826 31(1) 16(1) 2608.941 2539.378 0.160124 0.047939 0.047909 31(1) 17(1) 2540.595 2462.843 0.159934 0.047843 0.047830 31(1) 18(1) 2314.881 2245.621 0.159849 0.047914 0.047901 31(1) 19(1) 1923.527 1860.382 0.160171 0.047902 0.047933 31(1) 20(1) 1875.387 1800.032 0.160118 0.047857 0.047846 31(1) 21(1) 1814.080 1721.313 0.160250 0.047330 0.047278 31(1) 22(1) 1750.845 1669.480 0.159951 0.048056 0.048061 31(1) 23(1) 1595.114 1535.094 0.160369 0.047489 0.047476 31(1) 24(1) 1522.544 1427.306 0.161741 0.048011 0.047869 31(1) 25(1) 4586.072 4397.432 0.160305 0.047892 0.047882 31(1) 26(1) 4582.219 4394.354 0.160296 0.047892 0.047881 31(1) 27(1) 4542.929 4365.553 0.160283 0.047886 0.047869 31(1) 28(1) 4412.581 4200.867 0.160527 0.047772 0.047759 31(1) 29(1) 2999.890 2909.203 0.160866 0.047917 0.047895 31(1) 30(1) 2976.141 2882.045 0.160441 0.047912 0.047899 32(1) 1(1) 4549.967 4372.222 0.159730 0.047811 0.047827 32(1) 2(1) 4509.219 4361.891 0.159722 0.047809 0.047824 32(1) 3(1) 4505.382 4342.752 0.159724 0.047804 0.047825 32(1) 4(1) 4387.556 4196.072 0.159894 0.047689 0.047707 32(1) 5(1) 4377.119 4175.937 0.159869 0.047681 0.047698 32(1) 6(1) 4141.188 3994.520 0.159672 0.047846 0.047852 32(1) 7(1) 3771.568 3630.955 0.159063 0.049782 0.049750 32(1) 8(1) 2962.587 2881.942 0.160315 0.047833 0.047855 32(1) 9(1) 2958.446 2884.314 0.159744 0.047866 0.047885 32(1) 10(1) 2940.220 2869.613 0.159646 0.047811 0.047829 32(1) 11(1) 2937.033 2854.001 0.159815 0.047841 0.047857 32(1) 12(1) 2899.184 2831.983 0.159241 0.047794 0.047782 32(1) 13(1) 2755.995 2679.102 0.159537 0.047747 0.047794 32(1) 14(1) 2698.538 2626.484 0.159958 0.047623 0.047633 32(1) 15(1) 2670.590 2597.741 0.159535 0.047759 0.047775 32(1) 16(1) 2572.125 2512.892 0.159565 0.047859 0.047858 32(1) 17(1) 2503.780 2435.948 0.159375 0.047764 0.047779 32(1) 18(1) 2278.066 2218.132 0.159290 0.047834 0.047850 32(1) 19(1) 1886.711 1836.828 0.159612 0.047823 0.047882 32(1) 20(1) 1838.572 1778.045 0.159559 0.047778 0.047795 32(1) 21(1) 1777.265 1695.174 0.159692 0.047251 0.047228 32(1) 22(1) 1714.030 1643.680 0.159392 0.047977 0.048011 32(1) 23(1) 1558.299 1508.435 0.159810 0.047409 0.047425 32(1) 24(1) 1485.728 1398.940 0.161182 0.047932 0.047818 32(1) 25(1) 4549.256 4373.604 0.159747 0.047812 0.047831 32(1) 26(1) 4545.403 4370.835 0.159737 0.047813 0.047830 32(1) 27(1) 4506.114 4349.445 0.159724 0.047807 0.047819 32(1) 28(1) 4375.766 4174.115 0.159969 0.047692 0.047708 32(1) 29(1) 2963.075 2882.922 0.160307 0.047837 0.047844 32(1) 30(1) 2939.326 2856.633 0.159882 0.047832 0.047848 H 32(1) 31(1) 2936.390 2856.777 0.159811 0.047842 0.047857 33(1) 1(1) 4406.910 4232.101 0.160021 0.047827 0.047786 33(1) 2(1) 4366.161 4215.055 0.160013 0.047824 0.047783 33(1) 3(1) 4362.325 4195.761 0.160015 0.047820 0.047784 33(1) 4(1) 4244.498 4058.599 0.160185 0.047705 0.047666 33(1) 5(1) 4234.061 4039.804 0.160160 0.047696 0.047657 33(1) 6(1) 3998.130 3850.412 0.159963 0.047862 0.047811 33(1) 7(1) 3628.510 3486.497 0.159354 0.049797 0.049709 33(1) 8(1) 2819.530 2738.117 0.160606 0.047849 0.047813 33(1) 9(1) 2815.389 2738.016 0.160035 0.047882 0.047843 33(1) 10(1) 2797.162 2720.048 0.159937 0.047827 0.047788 33(1) 11(1) 2793.976 2707.589 0.160106 0.047857 0.047815 33(1) 12(1) 2756.126 2683.292 0.159532 0.047810 0.047741 33(1) 13(1) 2612.937 2534.047 0.159828 0.047763 0.047753 33(1) 14(1) 2555.480 2482.698 0.160249 0.047639 0.047591 33(1) 15(1) 2527.532 2455.460 0.159826 0.047775 0.047734 33(1) 16(1) 2429.068 2369.242 0.159856 0.047875 0.047817 33(1) 17(1) 2360.722 2291.867 0.159666 0.047780 0.047738 33(1) 18(1) 2135.008 2071.901 0.159581 0.047850 0.047809 33(1) 19(1) 1743.654 1690.778 0.159903 0.047839 0.047841 33(1) 20(1) 1695.514 1633.612 0.159850 0.047794 0.047754 33(1) 21(1) 1634.207 1551.006 0.159983 0.047266 0.047186 33(1) 22(1) 1570.973 1498.670 0.159683 0.047993 0.047970 33(1) 23(1) 1415.241 1364.614 0.160101 0.047425 0.047384 33(1) 24(1) 1342.671 1253.475 0.161473 0.047948 0.047777 33(1) 25(1) 4406.199 4230.332 0.160038 0.047828 0.047790 33(1) 26(1) 4402.346 4227.636 0.160028 0.047829 0.047789 33(1) 27(1) 4363.056 4200.751 0.160015 0.047823 0.047777 33(1) 28(1) 4232.708 4041.616 0.160260 0.047708 0.047667 33(1) 29(1) 2820.017 2734.389 0.160598 0.047853 0.047803 33(1) 30(1) 2796.268 2709.756 0.160173 0.047848 0.047807 33(1) 31(1) 2793.332 2709.910 0.160102 0.047858 0.047816 33(1) 32(1) 2756.517 2682.281 0.159543 0.047778 0.047765 34(1) 1(1) 4223.963 4058.421 0.160049 0.047864 0.047869 34(1) 2(1) 4183.214 4044.108 0.160040 0.047861 0.047866 34(1) 3(1) 4179.378 4026.688 0.160042 0.047857 0.047867 34(1) 4(1) 4061.551 3884.258 0.160212 0.047742 0.047749 34(1) 5(1) 4051.114 3865.150 0.160188 0.047733 0.047740 34(1) 6(1) 3815.183 3678.919 0.159991 0.047899 0.047894 34(1) 7(1) 3445.563 3315.224 0.159382 0.049834 0.049792 34(1) 8(1) 2636.583 2564.938 0.160633 0.047886 0.047896 34(1) 9(1) 2632.442 2565.916 0.160062 0.047919 0.047927 34(1) 10(1) 2614.215 2548.450 0.159964 0.047864 0.047871 34(1) 11(1) 2611.028 2537.278 0.160133 0.047894 0.047899 34(1) 12(1) 2573.179 2513.157 0.159559 0.047847 0.047824 34(1) 13(1) 2429.990 2365.126 0.159855 0.047800 0.047836 34(1) 14(1) 2372.533 2311.097 0.160276 0.047676 0.047675 34(1) 15(1) 2344.585 2282.364 0.159853 0.047812 0.047817 34(1) 16(1) 2246.121 2197.075 0.159884 0.047912 0.047900 34(1) 17(1) 2177.775 2121.440 0.159694 0.047817 0.047821 34(1) 18(1) 1952.061 1902.195 0.159608 0.047887 0.047892 34(1) 19(1) 1560.707 1523.035 0.159930 0.047876 0.047924 34(1) 20(1) 1512.567 1464.904 0.159878 0.047830 0.047837 34(1) 21(1) 1451.260 1379.640 0.160010 0.047303 0.047270 34(1) 22(1) 1388.026 1328.757 0.159710 0.048029 0.048053 34(1) 23(1) 1232.294 1193.140 0.160128 0.047462 0.047467 34(1) 24(1) 1159.724 1084.356 0.161500 0.047985 0.047860 34(1) 25(1) 4223.252 4058.451 0.160065 0.047865 0.047873 34(1) 26(1) 4219.399 4055.531 0.160055 0.047865 0.047872 34(1) 27(1) 4180.109 4029.209 0.160043 0.047860 0.047861 34(1) 28(1) 4049.761 3867.299 0.160287 0.047745 0.047750 34(1) 29(1) 2637.070 2567.147 0.160625 0.047890 0.047886 34(1) 30(1) 2613.321 2539.268 0.160201 0.047885 0.047890 34(1) 31(1) 2610.385 2533.038 0.160129 0.047895 0.047899 34(1) 32(1) 2573.570 2509.291 0.159570 0.047815 0.047848 34(1) 33(1) 2430.512 2367.242 0.159861 0.047831 0.047807 35(1) 1(1) 4176.765 4015.860 0.160101 0.047838 0.047827 35(1) 2(1) 4136.016 3998.844 0.160092 0.047835 0.047824 35(1) 3(1) 4132.180 3981.630 0.160094 0.047831 0.047825 35(1) 4(1) 4014.353 3842.166 0.160264 0.047715 0.047707 35(1) 5(1) 4003.916 3822.759 0.160240 0.047707 0.047698 35(1) 6(1) 3767.985 3635.655 0.160043 0.047872 0.047852 35(1) 7(1) 3398.365 3272.392 0.159434 0.049808 0.049750 35(1) 8(1) 2589.385 2524.829 0.160685 0.047860 0.047854 35(1) 9(1) 2585.244 2523.350 0.160114 0.047892 0.047885 35(1) 10(1) 2567.017 2506.302 0.160016 0.047838 0.047829 35(1) 11(1) 2563.830 2490.418 0.160185 0.047868 0.047857 35(1) 12(1) 2525.981 2469.798 0.159611 0.047821 0.047782 35(1) 13(1) 2382.792 2319.367 0.159907 0.047774 0.047794 35(1) 14(1) 2325.335 2267.648 0.160328 0.047650 0.047633 35(1) 15(1) 2297.387 2241.900 0.159905 0.047786 0.047775 35(1) 16(1) 2198.923 2155.711 0.159936 0.047886 0.047858 35(1) 17(1) 2130.577 2077.484 0.159745 0.047790 0.047779 35(1) 18(1) 1904.863 1859.940 0.159660 0.047861 0.047850 35(1) 19(1) 1513.509 1481.795 0.159982 0.047849 0.047882 35(1) 20(1) 1465.369 1415.546 0.159929 0.047804 0.047795 35(1) 21(1) 1404.062 1336.126 0.160062 0.047277 0.047228 35(1) 22(1) 1340.827 1285.429 0.159762 0.048003 0.048011 35(1) 23(1) 1185.096 1149.695 0.160180 0.047436 0.047425 35(1) 24(1) 1112.526 1039.910 0.161552 0.047958 0.047818 35(1) 25(1) 4176.054 4014.807 0.160117 0.047839 0.047831 35(1) 26(1) 4172.201 4012.332 0.160107 0.047839 0.047830 35(1) 27(1) 4132.911 3984.138 0.160094 0.047834 0.047819 35(1) 28(1) 4002.563 3825.303 0.160339 0.047719 0.047708 35(1) 29(1) 2589.872 2522.646 0.160677 0.047864 0.047844 35(1) 30(1) 2566.123 2496.273 0.160252 0.047859 0.047848 35(1) 31(1) 2563.187 2492.225 0.160181 0.047868 0.047857 35(1) 32(1) 2526.372 2468.798 0.159622 0.047789 0.047806 35(1) 33(1) 2383.314 2322.369 0.159913 0.047805 0.047765 35(1) 34(1) 2200.367 2154.930 0.159940 0.047842 0.047848 36(1) 1(1) 4154.701 3988.250 0.159867 0.047803 0.047793 36(1) 2(1) 4113.952 3971.440 0.159858 0.047800 0.047791 36(1) 3(1) 4110.116 3952.531 0.159860 0.047796 0.047792 36(1) 4(1) 3992.289 3812.783 0.160030 0.047680 0.047674 36(1) 5(1) 3981.853 3793.258 0.160006 0.047672 0.047665 36(1) 6(1) 3745.921 3605.930 0.159809 0.047837 0.047818 36(1) 7(1) 3376.301 3240.838 0.159200 0.049773 0.049717 36(1) 8(1) 2567.321 2494.538 0.160451 0.047825 0.047821 36(1) 9(1) 2563.180 2496.766 0.159880 0.047857 0.047851 36(1) 10(1) 2544.953 2476.163 0.159782 0.047803 0.047796 36(1) 11(1) 2541.767 2464.232 0.159951 0.047833 0.047823 36(1) 12(1) 2503.917 2439.637 0.159377 0.047786 0.047749 36(1) 13(1) 2360.729 2288.002 0.159673 0.047739 0.047760 36(1) 14(1) 2303.271 2238.052 0.160094 0.047615 0.047599 36(1) 15(1) 2275.323 2210.677 0.159671 0.047751 0.047741 36(1) 16(1) 2176.859 2124.925 0.159702 0.047851 0.047825 36(1) 17(1) 2108.513 2046.537 0.159511 0.047756 0.047745 36(1) 18(1) 1882.799 1826.882 0.159426 0.047826 0.047816 H 36(1) 19(1) 1491.445 1449.682 0.159748 0.047814 0.047849 36(1) 20(1) 1443.305 1389.554 0.159695 0.047769 0.047762 36(1) 21(1) 1381.998 1306.982 0.159828 0.047242 0.047194 36(1) 22(1) 1318.764 1255.012 0.159528 0.047968 0.047977 36(1) 23(1) 1163.032 1120.151 0.159946 0.047401 0.047391 36(1) 24(1) 1090.462 1011.102 0.161318 0.047924 0.047784 36(1) 25(1) 4153.990 3986.254 0.159883 0.047804 0.047797 36(1) 26(1) 4150.137 3983.521 0.159873 0.047804 0.047796 36(1) 27(1) 4110.847 3956.831 0.159860 0.047799 0.047785 36(1) 28(1) 3980.499 3796.242 0.160105 0.047684 0.047674 36(1) 29(1) 2567.808 2493.943 0.160443 0.047829 0.047811 36(1) 30(1) 2544.059 2466.942 0.160018 0.047824 0.047814 36(1) 31(1) 2541.123 2466.106 0.159947 0.047834 0.047823 36(1) 32(1) 2504.308 2437.819 0.159388 0.047754 0.047772 36(1) 33(1) 2361.250 2288.705 0.159679 0.047770 0.047731 36(1) 34(1) 2178.303 2122.608 0.159706 0.047807 0.047814 36(1) 35(1) 2131.105 2080.187 0.159758 0.047781 0.047772 37(1) 1(1) 3666.061 3462.353 0.160889 0.046562 0.046596 37(1) 2(1) 3625.312 3445.895 0.160880 0.046559 0.046594 37(1) 3(1) 3621.476 3428.450 0.160883 0.046555 0.046594 37(1) 4(1) 3503.649 3281.842 0.161053 0.046439 0.046476 37(1) 5(1) 3493.212 3262.037 0.161028 0.046431 0.046468 37(1) 6(1) 3257.281 3083.906 0.160831 0.046596 0.046621 37(1) 7(1) 2887.661 2860.237 0.160222 0.048532 0.048519 37(1) 8(1) 2078.681 1973.483 0.161474 0.046583 0.046624 37(1) 9(1) 2074.540 1972.115 0.160902 0.046616 0.046654 37(1) 10(1) 2056.313 1957.670 0.160805 0.046562 0.046598 37(1) 11(1) 2053.127 1942.201 0.160973 0.046592 0.046626 37(1) 12(1) 2015.277 1918.792 0.160399 0.046545 0.046552 37(1) 13(1) 1872.088 1770.190 0.160696 0.046498 0.046563 37(1) 14(1) 1814.631 1712.881 0.161116 0.046374 0.046402 37(1) 15(1) 1786.683 1687.010 0.160694 0.046510 0.046544 37(1) 16(1) 1688.219 1603.937 0.160724 0.046610 0.046627 37(1) 17(1) 1619.873 1527.397 0.160534 0.046514 0.046548 37(1) 18(1) 1394.159 1308.988 0.160448 0.046585 0.046619 37(1) 19(1) 1002.805 925.753 0.160771 0.046573 0.046651 37(1) 20(1) 954.665 860.357 0.160718 0.046528 0.046564 37(1) 21(1) 893.358 751.646 0.160850 0.046001 0.045997 37(1) 22(1) 830.124 735.042 0.160551 0.046727 0.046780 37(1) 23(1) 674.392 588.677 0.160969 0.046160 0.046194 37(1) 24(1) 601.822 480.634 0.162341 0.046682 0.046587 37(1) 25(1) 3665.350 3461.348 0.160905 0.046563 0.046600 37(1) 26(1) 3661.497 3458.531 0.160896 0.046563 0.046599 37(1) 27(1) 3622.207 3430.737 0.160883 0.046558 0.046588 37(1) 28(1) 3491.859 3264.327 0.161127 0.046443 0.046477 37(1) 29(1) 2079.168 1972.460 0.161466 0.046588 0.046613 37(1) 30(1) 2055.419 1946.820 0.161041 0.046583 0.046617 37(1) 31(1) 2052.483 1943.574 0.160970 0.046592 0.046626 37(1) 32(1) 2015.668 1917.635 0.160411 0.046513 0.046575 37(1) 33(1) 1872.610 1773.024 0.160702 0.046529 0.046534 37(1) 34(1) 1689.663 1601.875 0.160729 0.046566 0.046617 37(1) 35(1) 1642.465 1558.737 0.160781 0.046540 0.046575 37(1) 36(1) 1620.401 1529.651 0.160547 0.046505 0.046542 38(1) 1(1) 3533.827 3385.156 0.160074 0.047917 0.047860 38(1) 2(1) 3493.079 3369.192 0.160065 0.047914 0.047858 38(1) 3(1) 3489.242 3351.781 0.160067 0.047910 0.047859 38(1) 4(1) 3371.416 3210.031 0.160237 0.047795 0.047741 38(1) 5(1) 3360.979 3190.611 0.160213 0.047787 0.047732 38(1) 6(1) 3125.047 3003.354 0.160016 0.047952 0.047885 38(1) 7(1) 2755.428 2640.175 0.159407 0.049888 0.049784 38(1) 8(1) 1946.447 1893.892 0.160658 0.047939 0.047888 38(1) 9(1) 1942.306 1894.458 0.160087 0.047972 0.047918 38(1) 10(1) 1924.079 1875.625 0.159989 0.047917 0.047862 38(1) 11(1) 1920.893 1859.493 0.160158 0.047947 0.047890 38(1) 12(1) 1883.044 1838.718 0.159584 0.047900 0.047816 38(1) 13(1) 1739.855 1688.460 0.159880 0.047853 0.047827 38(1) 14(1) 1682.397 1635.415 0.160301 0.047729 0.047666 38(1) 15(1) 1654.450 1609.256 0.159878 0.047865 0.047808 38(1) 16(1) 1555.985 1524.839 0.159909 0.047965 0.047891 H 38(1) 17(1) 1487.640 1445.487 0.159719 0.047870 0.047812 38(1) 18(1) 1261.925 1226.342 0.159633 0.047940 0.047883 38(1) 19(1) 870.571 846.603 0.159955 0.047929 0.047915 38(1) 20(1) 822.431 785.901 0.159903 0.047884 0.047829 38(1) 21(1) 761.124 704.488 0.160035 0.047357 0.047261 38(1) 22(1) 697.890 649.464 0.159735 0.048083 0.048044 38(1) 23(1) 542.159 516.937 0.160153 0.047515 0.047458 38(1) 24(1) 469.588 407.854 0.161525 0.048038 0.047851 38(1) 25(1) 3533.116 3384.365 0.160090 0.047918 0.047864 38(1) 26(1) 3529.263 3381.201 0.160080 0.047919 0.047863 38(1) 27(1) 3489.973 3353.870 0.160068 0.047913 0.047852 38(1) 28(1) 3359.625 3192.661 0.160312 0.047798 0.047741 38(1) 29(1) 1946.934 1891.149 0.160650 0.047943 0.047878 38(1) 30(1) 1923.186 1866.086 0.160226 0.047938 0.047881 38(1) 31(1) 1920.249 1864.005 0.160154 0.047948 0.047890 38(1) 32(1) 1883.434 1837.492 0.159595 0.047868 0.047839 38(1) 33(1) 1740.376 1691.887 0.159886 0.047884 0.047798 38(1) 34(1) 1557.429 1523.147 0.159913 0.047921 0.047881 38(1) 35(1) 1510.231 1481.479 0.159965 0.047895 0.047839 H 38(1) 36(1) 1488.167 1442.281 0.159731 0.047860 0.047806 38(1) 37(1) 999.527 925.902 0.160754 0.046619 0.046609 39(1) 1(1) 3365.059 3206.750 0.159873 0.048047 0.048015 39(1) 2(1) 3324.311 3190.372 0.159864 0.048044 0.048012 39(1) 3(1) 3320.474 3172.271 0.159866 0.048040 0.048013 39(1) 4(1) 3202.648 3033.363 0.160036 0.047925 0.047895 39(1) 5(1) 3192.211 3014.004 0.160012 0.047916 0.047886 39(1) 6(1) 2956.279 2826.029 0.159815 0.048082 0.048040 39(1) 7(1) 2586.660 2458.529 0.159206 0.050017 0.049938 39(1) 8(1) 1777.679 1715.750 0.160458 0.048069 0.048043 39(1) 9(1) 1773.538 1714.481 0.159886 0.048102 0.048073 39(1) 10(1) 1755.311 1699.628 0.159788 0.048047 0.048017 39(1) 11(1) 1752.125 1685.159 0.159957 0.048077 0.048045 39(1) 12(1) 1714.276 1662.001 0.159383 0.048030 0.047970 39(1) 13(1) 1571.087 1513.119 0.159680 0.047983 0.047982 39(1) 14(1) 1513.629 1458.578 0.160100 0.047859 0.047821 39(1) 15(1) 1485.682 1428.801 0.159678 0.047995 0.047963 39(1) 16(1) 1387.217 1346.813 0.159708 0.048095 0.048046 39(1) 17(1) 1318.872 1269.640 0.159518 0.048000 0.047967 39(1) 18(1) 1093.157 1049.878 0.159432 0.048070 0.048038 39(1) 19(1) 701.803 666.234 0.159754 0.048059 0.048070 39(1) 20(1) 653.663 605.971 0.159702 0.048013 0.047983 39(1) 21(1) 592.356 529.184 0.159834 0.047486 0.047416 39(1) 22(1) 529.122 469.616 0.159535 0.048212 0.048199 39(1) 23(1) 373.391 339.824 0.159953 0.047645 0.047613 39(1) 24(1) 300.820 233.739 0.161325 0.048168 0.048006 39(1) 25(1) 3364.348 3205.222 0.159889 0.048048 0.048019 39(1) 26(1) 3360.495 3202.275 0.159880 0.048048 0.048018 39(1) 27(1) 3321.205 3175.754 0.159867 0.048043 0.048007 39(1) 28(1) 3190.857 3016.062 0.160111 0.047928 0.047896 39(1) 29(1) 1778.166 1714.159 0.160450 0.048073 0.048032 39(1) 30(1) 1754.418 1688.777 0.160025 0.048068 0.048036 39(1) 31(1) 1751.481 1687.126 0.159953 0.048078 0.048045 39(1) 32(1) 1714.666 1661.050 0.159395 0.047998 0.047994 39(1) 33(1) 1571.608 1514.859 0.159686 0.048014 0.047953 39(1) 34(1) 1388.661 1345.160 0.159713 0.048051 0.048036 39(1) 35(1) 1341.463 1303.133 0.159765 0.048025 0.047994 39(1) 36(1) 1319.399 1272.501 0.159531 0.047990 0.047960 39(1) 37(1) 830.759 751.845 0.160553 0.046749 0.046763 39(1) 38(1) 698.526 666.693 0.159738 0.048104 0.048027 40(1) 1(1) 3341.015 3182.939 0.160033 0.047990 0.047977 40(1) 2(1) 3300.267 3166.531 0.160024 0.047987 0.047974 40(1) 3(1) 3296.430 3149.470 0.160027 0.047983 0.047975 40(1) 4(1) 3178.604 3010.246 0.160197 0.047867 0.047857 40(1) 5(1) 3168.167 2991.064 0.160172 0.047859 0.047848 40(1) 6(1) 2932.236 2802.585 0.159975 0.048024 0.048002 40(1) 7(1) 2562.616 2433.747 0.159366 0.049960 0.049900 40(1) 8(1) 1753.635 1690.993 0.160618 0.048011 0.048004 40(1) 9(1) 1749.494 1690.693 0.160047 0.048044 0.048035 40(1) 10(1) 1731.268 1674.822 0.159949 0.047990 0.047979 40(1) 11(1) 1728.081 1662.547 0.160117 0.048020 0.048006 40(1) 12(1) 1690.232 1638.163 0.159543 0.047973 0.047932 40(1) 13(1) 1547.043 1488.686 0.159840 0.047926 0.047944 40(1) 14(1) 1489.586 1435.146 0.160260 0.047802 0.047782 40(1) 15(1) 1461.638 1406.511 0.159838 0.047938 0.047925 40(1) 16(1) 1363.173 1322.022 0.159868 0.048038 0.048008 40(1) 17(1) 1294.828 1242.455 0.159678 0.047942 0.047929 40(1) 18(1) 1069.114 1026.698 0.159593 0.048013 0.048000 40(1) 19(1) 677.759 641.950 0.159915 0.048001 0.048032 40(1) 20(1) 629.620 584.103 0.159862 0.047956 0.047945 40(1) 21(1) 568.313 504.743 0.159994 0.047429 0.047378 40(1) 22(1) 505.078 446.250 0.159695 0.048155 0.048161 40(1) 23(1) 349.347 316.588 0.160113 0.047588 0.047575 40(1) 24(1) 276.776 210.510 0.161485 0.048110 0.047968 40(1) 25(1) 3340.304 3181.812 0.160049 0.047991 0.047981 40(1) 26(1) 3336.451 3179.112 0.160040 0.047991 0.047980 40(1) 27(1) 3297.162 3152.239 0.160027 0.047986 0.047968 40(1) 28(1) 3166.814 2993.689 0.160271 0.047871 0.047858 40(1) 29(1) 1754.123 1690.216 0.160610 0.048016 0.047994 40(1) 30(1) 1730.374 1665.053 0.160185 0.048011 0.047998 40(1) 31(1) 1727.438 1663.932 0.160114 0.048020 0.048007 40(1) 32(1) 1690.622 1637.164 0.159555 0.047941 0.047956 40(1) 33(1) 1547.565 1494.562 0.159846 0.047957 0.047915 40(1) 34(1) 1364.618 1321.239 0.159873 0.047994 0.047998 40(1) 35(1) 1317.420 1279.949 0.159925 0.047968 0.047956 40(1) 36(1) 1295.356 1246.738 0.159691 0.047933 0.047922 40(1) 37(1) 806.716 729.484 0.160714 0.046691 0.046725 40(1) 38(1) 674.482 642.539 0.159898 0.048047 0.047989 40(1) 39(1) 505.714 464.657 0.159697 0.048177 0.048144 41(1) 1(1) 3138.706 2558.029 0.161046 0.047813 0.047975 41(1) 2(1) 3097.957 2541.370 0.161037 0.047810 0.047973 41(1) 3(1) 3094.121 2522.289 0.161040 0.047806 0.047973 41(1) 4(1) 2976.294 2382.412 0.161210 0.047690 0.047855 41(1) 5(1) 2965.858 2362.644 0.161185 0.047682 0.047847 41(1) 6(1) 2729.926 2170.730 0.160988 0.047847 0.048000 41(1) 7(1) 2360.306 1819.344 0.160379 0.049783 0.049898 41(1) 8(1) 1551.326 1066.216 0.161631 0.047835 0.048003 41(1) 9(1) 1547.185 1066.169 0.161060 0.047868 0.048033 41(1) 10(1) 1528.958 1049.726 0.160962 0.047813 0.047977 41(1) 11(1) 1525.772 1035.559 0.161130 0.047843 0.048005 41(1) 12(1) 1487.922 1012.297 0.160556 0.047796 0.047931 41(1) 13(1) 1344.734 862.966 0.160853 0.047749 0.047942 41(1) 14(1) 1287.276 807.876 0.161273 0.047625 0.047781 41(1) 15(1) 1259.328 781.746 0.160851 0.047761 0.047923 41(1) 16(1) 1160.864 696.177 0.160881 0.047861 0.048006 41(1) 17(1) 1092.518 618.909 0.160691 0.047766 0.047927 41(1) 18(1) 866.804 401.226 0.160606 0.047836 0.047998 41(1) 19(1) 475.450 17.550 0.160928 0.047824 0.048030 41(1) 20(1) 427.310 -42.452 0.160875 0.047779 0.047943 41(1) 21(1) 366.003 -136.151 0.161007 0.047252 0.047376 41(1) 22(1) 302.769 -180.911 0.160708 0.047978 0.048159 41(1) 23(1) 147.037 -309.834 0.161126 0.047411 0.047573 41(1) 24(1) 74.467 -437.222 0.162498 0.047934 0.047966 41(1) 25(1) 3137.995 2556.943 0.161062 0.047814 0.047979 41(1) 26(1) 3134.142 2554.447 0.161053 0.047814 0.047978 41(1) 27(1) 3094.852 2526.960 0.161040 0.047809 0.047967 41(1) 28(1) 2964.504 2365.941 0.161284 0.047694 0.047856 41(1) 29(1) 1551.813 1065.052 0.161623 0.047839 0.047992 41(1) 30(1) 1528.064 1038.764 0.161198 0.047834 0.047996 41(1) 31(1) 1525.128 1037.510 0.161127 0.047844 0.048005 41(1) 32(1) 1488.313 1011.001 0.160568 0.047764 0.047954 41(1) 33(1) 1345.255 866.074 0.160859 0.047780 0.047913 41(1) 34(1) 1162.308 694.817 0.160886 0.047817 0.047996 41(1) 35(1) 1115.110 651.458 0.160938 0.047791 0.047954 41(1) 36(1) 1093.046 622.144 0.160704 0.047756 0.047921 41(1) 37(1) 604.406 103.714 0.161727 0.046515 0.046723 41(1) 38(1) 472.173 19.981 0.160911 0.047870 0.047988 41(1) 39(1) 303.405 -157.393 0.160710 0.048000 0.048142 41(1) 40(1) 279.361 -181.021 0.160871 0.047943 0.048104 42(1) 1(1) 3120.394 1669.175 0.161143 0.047735 0.048075 42(1) 2(1) 3079.646 1652.322 0.161134 0.047733 0.048073 42(1) 3(1) 3075.809 1635.360 0.161136 0.047729 0.048073 42(1) 4(1) 2957.983 1494.590 0.161306 0.047613 0.047955 42(1) 5(1) 2947.546 1473.928 0.161282 0.047605 0.047947 42(1) 6(1) 2711.615 1270.729 0.161085 0.047770 0.048100 42(1) 7(1) 2341.995 927.774 0.160476 0.049706 0.049998 42(1) 8(1) 1533.014 178.703 0.161728 0.047757 0.048103 42(1) 9(1) 1528.873 180.051 0.161156 0.047790 0.048133 42(1) 10(1) 1510.647 160.961 0.161058 0.047736 0.048077 42(1) 11(1) 1507.460 148.702 0.161227 0.047765 0.048105 42(1) 12(1) 1469.611 123.724 0.160653 0.047718 0.048031 42(1) 13(1) 1326.422 -23.085 0.160949 0.047672 0.048042 42(1) 14(1) 1268.965 -76.864 0.161370 0.047547 0.047881 42(1) 15(1) 1241.017 -106.596 0.160948 0.047683 0.048023 42(1) 16(1) 1142.552 -189.459 0.160978 0.047784 0.048106 42(1) 17(1) 1074.207 -269.732 0.160788 0.047688 0.048027 42(1) 18(1) 848.493 -487.884 0.160702 0.047758 0.048098 42(1) 19(1) 457.138 -871.490 0.161024 0.047747 0.048130 42(1) 20(1) 408.999 -943.153 0.160972 0.047702 0.048043 42(1) 21(1) 347.692 -1036.408 0.161104 0.047175 0.047476 42(1) 22(1) 284.457 -1081.892 0.160804 0.047901 0.048259 42(1) 23(1) 128.726 -1199.540 0.161222 0.047334 0.047673 42(1) 24(1) 56.155 -1372.631 0.162594 0.047856 0.048066 42(1) 25(1) 3119.683 1668.462 0.161159 0.047737 0.048079 42(1) 26(1) 3115.830 1665.527 0.161149 0.047737 0.048078 42(1) 27(1) 3076.541 1637.579 0.161137 0.047731 0.048067 42(1) 28(1) 2946.193 1478.316 0.161381 0.047617 0.047956 42(1) 29(1) 1533.502 177.632 0.161719 0.047761 0.048092 42(1) 30(1) 1509.753 149.594 0.161295 0.047757 0.048096 42(1) 31(1) 1506.817 150.155 0.161223 0.047766 0.048105 42(1) 32(1) 1470.001 121.037 0.160664 0.047687 0.048054 42(1) 33(1) 1326.944 -19.970 0.160955 0.047703 0.048013 42(1) 34(1) 1143.997 -192.326 0.160983 0.047740 0.048096 42(1) 35(1) 1096.798 -238.623 0.161034 0.047713 0.048054 42(1) 36(1) 1074.735 -265.779 0.160800 0.047678 0.048021 42(1) 37(1) 586.095 -787.967 0.161823 0.046437 0.046823 42(1) 38(1) 453.861 -866.135 0.161008 0.047793 0.048088 42(1) 39(1) 285.093 -1052.904 0.160807 0.047923 0.048242 42(1) 40(1) 261.049 -1079.681 0.160967 0.047865 0.048204 42(1) 41(1) 58.740 -2326.267 0.161980 0.047689 0.048202 ================================================== Thermodynamic properties and Partition Functions ================================================== ZPE(harm) = 0.35964D+03 kJ/mol ZPE(anh)= 0.34860D+03 kJ/mol Input values of T(K) and P(atm): 298.15 1.00 Harmonic value SPT anharmonic value Qvib 0.59283D-59 0.20112D-59 QZvib 0.60045D+04 0.23765D+02 Energy 0.38418D+03 0.36712D+03 kJ/mol Enthalpy 0.38666D+03 0.36959D+03 kJ/mol Entropy 0.41151D+03 0.34530D+03 J/(mol K) Sp.Heat(V) 0.12365D+03 0.10209D+03 J/(mol K) Sp.Heat(P) 0.13196D+03 0.11041D+03 J/(mol K) T = 298.15 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.59283D-59 0.20112D-59 QZvib 0.60045D+04 0.23765D+02 Energy 0.38418D+03 0.36712D+03 kJ/mol Enthalpy 0.38666D+03 0.36959D+03 kJ/mol Entropy 0.41151D+03 0.34530D+03 J/(mol K) Sp.Heat(V) 0.12365D+03 0.10209D+03 J/(mol K) Sp.Heat(P) 0.13196D+03 0.11041D+03 J/(mol K) T = 500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.12554D-31 0.19789D-33 QZvib 0.46666D+06 0.51754D+03 Energy 0.41454D+03 0.39320D+03 kJ/mol Enthalpy 0.41869D+03 0.39736D+03 kJ/mol Entropy 0.49239D+03 0.41522D+03 J/(mol K) Sp.Heat(V) 0.17655D+03 0.15574D+03 J/(mol K) Sp.Heat(P) 0.18486D+03 0.16405D+03 J/(mol K) T = 1000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.88275D-09 0.66483D-12 QZvib 0.53820D+10 0.10751D+07 Energy 0.52782D+03 0.49633D+03 kJ/mol Enthalpy 0.53614D+03 0.50465D+03 kJ/mol Entropy 0.65160D+03 0.56031D+03 J/(mol K) Sp.Heat(V) 0.26660D+03 0.24641D+03 J/(mol K) Sp.Heat(P) 0.27491D+03 0.25472D+03 J/(mol K) T = 1500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.47293D+01 0.84396D-03 QZvib 0.15783D+14 0.11628D+10 Energy 0.67373D+03 0.63192D+03 kJ/mol Enthalpy 0.68620D+03 0.64439D+03 kJ/mol Entropy 0.77267D+03 0.67303D+03 J/(mol K) Sp.Heat(V) 0.31182D+03 0.29061D+03 J/(mol K) Sp.Heat(P) 0.32014D+03 0.29892D+03 J/(mol K) T = 2000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.62487D+07 0.43733D+03 QZvib 0.15429D+17 0.55614D+12 Energy 0.83602D+03 0.78332D+03 kJ/mol Enthalpy 0.85265D+03 0.79994D+03 kJ/mol Entropy 0.86828D+03 0.76238D+03 J/(mol K) Sp.Heat(V) 0.33489D+03 0.31261D+03 J/(mol K) Sp.Heat(P) 0.34320D+03 0.32092D+03 J/(mol K) ================================================== Anharmonic Transition Moments ================================================== ## DEPERTURBED TRANSITIONS MOMENTS ## Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) -0.208528D-02 -0.267699D-01 -0.700031D-05 2(1) 0.732993D-02 -0.578660D-02 0.185186D-04 3(1) -0.318639D-02 -0.248324D-01 -0.361286D-04 4(1) -0.633226D-01 0.699761D-02 -0.239530D-04 5(1) 0.533394D-02 0.225401D-01 0.208792D-04 6(1) -0.635302D-02 -0.513400D-02 -0.513913D-03 7(1) 0.123088D+00 -0.659377D-02 -0.489251D-03 8(1) -0.267574D-02 0.185022D-01 -0.141976D-06 9(1) 0.246839D-01 0.167202D-02 0.404307D-05 10(1) -0.129014D-01 0.754933D-03 -0.708921D-04 11(1) 0.136658D-02 0.979592D-02 0.589145D-04 12(1) -0.141742D-03 -0.227728D-03 0.649578D-04 13(1) 0.137861D-02 0.185037D-01 -0.717606D-04 14(1) -0.120855D-01 -0.821338D-02 0.134832D-04 15(1) -0.338614D-01 0.154300D-02 0.826680D-04 16(1) -0.746815D-02 -0.195161D-01 -0.918431D-04 17(1) -0.422602D-02 -0.371489D-01 0.484113D-04 18(1) -0.664475D-01 0.428459D-02 0.332062D-03 19(1) 0.594458D-03 -0.101704D-02 0.133345D-06 20(1) 0.860654D-01 -0.312365D-02 -0.145463D-02 21(1) 0.344783D-01 -0.190999D-01 0.122850D-03 22(1) 0.332620D-02 0.941278D-02 -0.876108D-05 23(1) 0.676289D-01 -0.596501D-03 0.919945D-04 24(1) -0.547960D-01 0.373241D-01 -0.308016D-03 25(1) 0.150553D-04 0.318372D-05 -0.233437D-01 26(1) 0.682339D-04 0.144041D-04 -0.177578D-02 27(1) 0.285361D-04 0.602479D-05 0.240878D-01 28(1) 0.659882D-03 0.139320D-03 0.257169D-01 29(1) 0.167124D-04 0.353212D-05 0.111684D-01 30(1) -0.120953D-04 -0.254227D-05 0.206466D-01 31(1) 0.371187D-04 0.784454D-05 0.766369D-02 32(1) 0.891493D-04 0.188248D-04 -0.181044D-02 33(1) 0.353405D-04 0.745593D-05 0.150133D-01 34(1) -0.505694D-04 -0.106900D-04 -0.196606D-01 35(1) -0.906495D-05 -0.190848D-05 -0.476815D-02 36(1) 0.526930D-04 0.111503D-04 -0.367009D-01 37(1) 0.139323D-02 0.294169D-03 0.192029D-01 38(1) -0.450396D-04 -0.950859D-05 -0.229098D-02 39(1) -0.828369D-04 -0.174883D-04 -0.104714D-01 40(1) 0.830692D-05 0.175348D-05 0.570478D-03 41(1) 0.639974D-05 0.115514D-05 0.289899D+01 42(1) -0.289487D-03 -0.617442D-04 0.581432D+01 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.676890D-03 0.858920D-03 -0.710302D-09 2(2) 0.236862D-03 0.266279D-03 -0.298193D-10 3(2) -0.163583D-04 -0.865191D-03 -0.460157D-09 4(2) -0.475757D-03 0.145590D-04 0.270158D-09 5(2) 0.178145D-02 -0.566928D-03 0.156048D-08 6(2) -0.778192D-03 0.878454D-03 -0.730681D-10 7(2) -0.537469D-02 -0.181772D-03 -0.312303D-09 8(2) 0.155869D-01 -0.119311D-02 0.163208D-08 9(2) 0.144043D-01 -0.116931D-02 -0.114362D-09 10(2) 0.966194D-02 0.212548D-03 0.790583D-09 11(2) 0.130185D-01 -0.894757D-03 -0.192573D-08 12(2) 0.560653D-02 -0.989957D-03 0.466038D-08 13(2) -0.660545D-04 -0.207995D-02 0.300438D-10 14(2) -0.307587D-01 0.801969D-03 0.376339D-09 15(2) 0.796164D-03 -0.110235D-03 0.221264D-09 16(2) -0.443227D-02 0.573249D-03 -0.873772D-09 17(2) 0.222150D-02 -0.168409D-02 -0.714037D-09 18(2) 0.448802D-02 -0.301713D-03 0.230745D-09 19(2) 0.437883D-02 0.373900D-03 0.423952D-09 20(2) 0.115703D-01 -0.705973D-03 0.216458D-09 21(2) 0.326834D-01 0.248169D-02 -0.265644D-09 22(2) -0.866446D-02 0.721350D-03 0.380254D-08 23(2) -0.810641D-02 0.379539D-03 -0.126264D-09 24(2) 0.122871D-01 0.123300D-02 -0.296787D-07 25(2) -0.784059D-03 -0.499859D-03 -0.485462D-08 26(2) -0.923457D-03 -0.330797D-03 -0.185689D-09 27(2) 0.932420D-04 0.806244D-03 0.143544D-08 28(2) 0.188595D-02 0.307197D-03 0.881100D-09 29(2) 0.158033D-01 -0.198340D-02 -0.201052D-08 30(2) 0.427870D-02 0.479912D-03 0.392437D-09 31(2) 0.127903D-01 -0.176700D-02 0.145980D-08 32(2) 0.565670D-02 -0.130516D-03 -0.849871D-08 33(2) 0.602085D-03 0.206734D-02 0.159244D-09 34(2) -0.330783D-02 -0.208466D-03 -0.682393D-08 35(2) -0.272386D-03 -0.695442D-05 0.493170D-10 36(2) 0.269880D-02 0.134041D-02 0.175235D-07 37(2) 0.558345D-01 -0.312681D-02 0.375812D-09 38(2) 0.515711D-02 -0.890559D-03 -0.298136D-09 39(2) -0.915196D-02 0.358832D-03 -0.239982D-08 40(2) -0.589530D-02 0.413710D-03 0.595553D-09 41(2) 0.112959D-01 0.166471D-01 0.261454D-07 42(2) -0.485438D-02 0.543845D-01 0.887297D-08 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) 0.102240D-03 0.143960D-02 0.365927D-09 3(1) 1(1) 0.741185D-04 0.764648D-03 0.235533D-09 3(1) 2(1) 0.135175D-04 0.908235D-03 -0.808101D-09 4(1) 1(1) -0.384362D-04 -0.721493D-03 -0.483993D-09 4(1) 2(1) -0.101716D-02 -0.311511D-04 -0.168967D-10 4(1) 3(1) 0.176790D-03 -0.103174D-02 0.390307D-09 5(1) 1(1) 0.501886D-04 0.257561D-03 0.254337D-09 5(1) 2(1) 0.367335D-03 0.818046D-03 0.407048D-09 5(1) 3(1) 0.122834D-02 -0.550601D-03 0.216574D-09 5(1) 4(1) 0.251298D-03 -0.323330D-03 0.202473D-09 6(1) 1(1) 0.984093D-05 -0.690120D-04 0.785249D-09 6(1) 2(1) -0.607906D-04 -0.300307D-04 -0.556533D-10 6(1) 3(1) 0.379034D-04 -0.769362D-04 -0.826783D-09 6(1) 4(1) 0.619878D-04 -0.903286D-04 -0.119013D-09 6(1) 5(1) -0.371017D-04 -0.196020D-04 -0.179112D-10 7(1) 1(1) -0.162931D-03 -0.668560D-03 0.217945D-09 7(1) 2(1) 0.209860D-02 -0.177230D-03 -0.210931D-10 7(1) 3(1) -0.410423D-03 -0.419214D-03 -0.329880D-09 7(1) 4(1) -0.295849D-03 0.216887D-03 -0.526086D-10 7(1) 5(1) 0.118158D-03 0.119152D-02 0.549707D-09 7(1) 6(1) 0.317846D-03 0.130978D-02 -0.178021D-10 8(1) 1(1) -0.116350D-02 0.692316D-03 0.396711D-09 8(1) 2(1) 0.157056D-03 0.147978D-02 -0.626185D-09 8(1) 3(1) 0.185100D-03 0.586609D-03 0.748989D-09 8(1) 4(1) 0.108072D-03 -0.443520D-04 0.193931D-09 8(1) 5(1) 0.398636D-03 -0.774495D-03 -0.733136D-10 8(1) 6(1) -0.100618D-04 -0.808047D-04 0.171502D-10 8(1) 7(1) -0.463035D-04 -0.309522D-03 -0.279252D-10 9(1) 1(1) 0.602606D-04 -0.458800D-03 -0.126538D-10 9(1) 2(1) -0.309219D-03 -0.125445D-03 -0.555298D-09 9(1) 3(1) -0.199680D-04 -0.548995D-03 0.109027D-09 9(1) 4(1) 0.170392D-02 -0.188890D-03 -0.179552D-09 9(1) 5(1) -0.114526D-03 -0.327176D-03 0.180501D-10 9(1) 6(1) -0.259085D-04 0.296613D-04 -0.553394D-09 9(1) 7(1) -0.402514D-03 0.571635D-04 -0.244669D-09 9(1) 8(1) 0.556538D-04 -0.169803D-02 -0.301212D-10 10(1) 1(1) 0.182824D-03 0.106060D-02 0.111240D-08 10(1) 2(1) -0.111668D-02 0.265472D-03 -0.551115D-09 10(1) 3(1) 0.254571D-03 0.936398D-03 -0.268096D-08 10(1) 4(1) 0.880466D-03 -0.141535D-03 0.148761D-09 10(1) 5(1) -0.261940D-03 -0.843470D-03 0.224655D-09 10(1) 6(1) -0.653797D-04 -0.105545D-03 -0.139391D-10 10(1) 7(1) 0.173246D-02 -0.162486D-04 0.811898D-10 10(1) 8(1) 0.287268D-03 -0.381467D-02 0.237986D-08 10(1) 9(1) 0.398538D-02 -0.219574D-03 0.910217D-10 11(1) 1(1) 0.199092D-03 0.552121D-03 0.450645D-09 11(1) 2(1) 0.428835D-04 0.103619D-03 -0.338841D-09 11(1) 3(1) 0.277431D-03 -0.727880D-03 0.635048D-10 11(1) 4(1) 0.262666D-03 -0.268239D-03 0.294967D-09 11(1) 5(1) 0.318164D-02 -0.579243D-03 0.131723D-09 11(1) 6(1) -0.710180D-04 0.143762D-03 -0.173927D-09 11(1) 7(1) 0.752482D-04 0.304305D-03 -0.275085D-09 11(1) 8(1) -0.515337D-03 0.194387D-02 -0.163138D-08 11(1) 9(1) -0.173444D-02 -0.441033D-02 -0.496469D-09 11(1) 10(1) 0.338991D-03 -0.570634D-02 0.386050D-09 12(1) 1(1) 0.312768D-03 0.903623D-03 -0.960885D-09 12(1) 2(1) -0.172394D-03 0.574236D-03 0.101920D-08 12(1) 3(1) -0.168804D-02 -0.905957D-03 0.668687D-09 12(1) 4(1) -0.158278D-03 0.872462D-03 0.492360D-09 12(1) 5(1) -0.250291D-02 0.120607D-02 -0.173610D-08 12(1) 6(1) 0.633856D-04 -0.933716D-04 -0.157038D-09 12(1) 7(1) -0.409492D-04 -0.408508D-03 -0.697198D-09 12(1) 8(1) -0.192985D-02 -0.172331D-02 0.233826D-09 12(1) 9(1) 0.186737D-03 0.875334D-02 0.255609D-08 12(1) 10(1) -0.122396D-03 -0.578165D-03 0.576716D-08 12(1) 11(1) 0.380441D-02 0.128171D-01 0.414703D-08 13(1) 1(1) 0.528712D-03 -0.108802D-02 0.711950D-09 13(1) 2(1) -0.108988D-03 -0.220714D-02 -0.431376D-09 13(1) 3(1) 0.478303D-03 -0.709603D-03 0.378390D-09 13(1) 4(1) 0.544685D-04 -0.177439D-02 -0.550797D-09 13(1) 5(1) 0.234831D-02 -0.276149D-03 0.218893D-09 13(1) 6(1) -0.396189D-03 0.644857D-04 0.440833D-10 13(1) 7(1) 0.109778D-03 0.501123D-03 0.168557D-09 13(1) 8(1) 0.740409D-02 0.197257D-02 0.999463D-09 13(1) 9(1) -0.351033D-03 -0.706718D-04 -0.723131D-09 13(1) 10(1) -0.191408D-05 0.553519D-03 0.206926D-08 13(1) 11(1) -0.449287D-04 -0.800104D-03 -0.964624D-11 13(1) 12(1) -0.151021D-03 -0.471380D-03 -0.205540D-08 14(1) 1(1) -0.495073D-04 0.176975D-03 -0.438348D-09 14(1) 2(1) -0.663939D-04 0.163435D-03 0.159584D-09 14(1) 3(1) -0.904396D-04 0.276439D-03 0.241800D-09 14(1) 4(1) 0.238339D-03 0.192936D-03 0.876121D-10 14(1) 5(1) -0.365408D-03 -0.269121D-04 0.719740D-12 14(1) 6(1) -0.376111D-02 0.143264D-03 0.607763D-10 14(1) 7(1) 0.237419D-02 -0.201153D-02 -0.125358D-09 14(1) 8(1) -0.355441D-03 -0.223395D-03 -0.581458D-10 14(1) 9(1) 0.109474D-03 -0.482000D-04 0.302813D-09 14(1) 10(1) 0.126622D-03 -0.280219D-04 -0.316748D-09 14(1) 11(1) -0.463990D-03 0.663310D-04 0.208814D-09 14(1) 12(1) 0.474875D-03 -0.174275D-03 0.219335D-09 14(1) 13(1) -0.392434D-02 0.383372D-03 -0.502713D-10 15(1) 1(1) -0.174330D-04 -0.882434D-03 0.964324D-10 15(1) 2(1) -0.283860D-03 -0.137466D-03 0.140631D-09 15(1) 3(1) -0.209655D-04 -0.768974D-03 0.145655D-09 15(1) 4(1) 0.361167D-02 -0.327216D-03 0.318671D-11 15(1) 5(1) -0.379048D-03 -0.519980D-03 -0.344903D-09 15(1) 6(1) -0.840538D-05 -0.122540D-04 -0.143009D-09 15(1) 7(1) -0.352869D-03 0.608148D-04 -0.615607D-10 15(1) 8(1) 0.113636D-03 -0.402000D-04 -0.713683D-09 15(1) 9(1) 0.172355D-02 -0.151982D-03 -0.275731D-09 15(1) 10(1) 0.266980D-02 -0.253617D-03 -0.288361D-09 15(1) 11(1) 0.653634D-04 0.406735D-03 -0.831192D-09 15(1) 12(1) 0.169808D-03 0.166456D-02 0.183798D-08 15(1) 13(1) -0.311171D-03 -0.215044D-02 -0.896935D-09 15(1) 14(1) -0.804768D-03 -0.864969D-05 0.192622D-09 16(1) 1(1) -0.269784D-04 0.397478D-03 0.621813D-11 16(1) 2(1) -0.190240D-04 0.447013D-03 -0.291960D-09 16(1) 3(1) -0.448034D-03 -0.354382D-03 0.583644D-10 16(1) 4(1) 0.136320D-03 0.785676D-03 -0.144066D-09 16(1) 5(1) 0.621884D-03 0.844379D-03 0.212014D-09 16(1) 6(1) -0.257729D-03 -0.864495D-05 0.409670D-10 16(1) 7(1) 0.240897D-03 -0.685602D-03 0.246151D-09 16(1) 8(1) -0.349752D-04 0.264623D-03 -0.125946D-08 16(1) 9(1) 0.817280D-04 0.810039D-03 -0.107617D-08 16(1) 10(1) -0.130331D-03 -0.115837D-02 0.115945D-08 16(1) 11(1) 0.109179D-02 0.453255D-03 0.224808D-09 16(1) 12(1) -0.124880D-02 0.806204D-03 0.984576D-09 16(1) 13(1) 0.117366D-02 0.991247D-03 0.176412D-09 16(1) 14(1) -0.658370D-03 -0.232362D-03 -0.116114D-09 16(1) 15(1) 0.108882D-03 0.174245D-02 0.135205D-08 17(1) 1(1) 0.169740D-03 0.387911D-03 -0.295401D-09 17(1) 2(1) -0.810722D-04 0.391865D-03 0.376591D-09 17(1) 3(1) -0.996101D-03 -0.113832D-02 0.418485D-09 17(1) 4(1) -0.142508D-03 0.817190D-03 0.423624D-09 17(1) 5(1) -0.265154D-02 0.137028D-02 -0.130813D-08 17(1) 6(1) -0.446766D-04 -0.657758D-04 -0.661934D-10 17(1) 7(1) 0.170622D-03 -0.159563D-03 -0.230429D-09 17(1) 8(1) 0.579112D-03 0.128408D-02 0.224665D-09 17(1) 9(1) -0.144608D-03 -0.551812D-03 -0.953550D-09 17(1) 10(1) 0.776693D-04 0.462909D-03 0.172506D-08 17(1) 11(1) -0.843668D-03 0.364706D-03 -0.104331D-09 17(1) 12(1) -0.281741D-03 0.217198D-03 -0.196342D-08 17(1) 13(1) 0.289843D-02 0.130596D-02 -0.100939D-08 17(1) 14(1) -0.478773D-02 0.234860D-04 0.173580D-09 17(1) 15(1) 0.104431D-03 0.147285D-02 0.146666D-08 17(1) 16(1) 0.167924D-02 -0.784992D-03 0.927918D-11 18(1) 1(1) 0.843472D-04 0.679047D-03 0.178843D-09 18(1) 2(1) -0.915462D-03 0.210641D-03 -0.561426D-11 18(1) 3(1) 0.226037D-03 0.583149D-03 0.730728D-10 18(1) 4(1) 0.167375D-02 -0.226831D-03 -0.507597D-10 18(1) 5(1) -0.252659D-03 -0.124329D-02 -0.492184D-09 18(1) 6(1) 0.941925D-05 -0.248485D-03 -0.276514D-10 18(1) 7(1) 0.180887D-02 0.114973D-04 -0.349509D-11 18(1) 8(1) -0.140099D-03 -0.919993D-03 0.374588D-09 18(1) 9(1) 0.651318D-02 -0.230522D-03 0.795977D-10 18(1) 10(1) -0.669456D-01 0.314542D-02 0.914205D-09 18(1) 11(1) -0.166886D-04 -0.298738D-03 0.261654D-09 18(1) 12(1) 0.217286D-03 -0.117496D-02 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39(1) 35(1) 0.182064D-03 0.117316D-02 0.375400D-09 39(1) 36(1) 0.212237D-02 -0.355091D-02 -0.451159D-08 39(1) 37(1) 0.693432D-03 0.322028D-04 -0.211381D-09 39(1) 38(1) 0.245080D-02 -0.180137D-03 0.129778D-09 40(1) 1(1) 0.274288D-09 0.355525D-09 0.982136D-03 40(1) 2(1) 0.124236D-09 -0.129987D-09 0.249630D-03 40(1) 3(1) -0.331222D-09 -0.593912D-09 0.161164D-02 40(1) 4(1) -0.102842D-08 -0.528087D-09 0.220139D-03 40(1) 5(1) 0.216651D-09 -0.170857D-08 0.225167D-02 40(1) 6(1) 0.386984D-09 -0.320545D-09 0.178406D-04 40(1) 7(1) 0.274125D-09 -0.178831D-09 -0.461270D-04 40(1) 8(1) 0.137700D-09 0.115957D-08 0.171248D-03 40(1) 9(1) -0.938275D-09 -0.107318D-08 -0.863979D-04 40(1) 10(1) 0.101182D-07 -0.162270D-08 0.331820D-04 40(1) 11(1) -0.100078D-08 -0.168789D-08 -0.127043D-02 40(1) 12(1) 0.209175D-09 0.527425D-09 -0.424635D-03 40(1) 13(1) -0.703407D-09 -0.402620D-09 0.181099D-02 40(1) 14(1) -0.503843D-09 0.103159D-08 0.189169D-02 40(1) 15(1) 0.436750D-09 -0.714200D-10 0.531241D-04 40(1) 16(1) 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0.222470D-02 -0.139503D-03 -0.158230D-09 40(1) 36(1) 0.374809D-03 0.305717D-03 -0.157614D-08 40(1) 37(1) 0.476818D-04 0.351322D-03 -0.259631D-09 40(1) 38(1) 0.547167D-04 -0.176285D-05 -0.746628D-09 40(1) 39(1) -0.116504D-03 0.156601D-02 0.551582D-08 41(1) 1(1) 0.121751D-08 0.483560D-08 -0.191880D-03 41(1) 2(1) -0.738531D-09 -0.403770D-08 -0.811202D-02 41(1) 3(1) -0.127836D-07 -0.637414D-08 0.751386D-02 41(1) 4(1) 0.155344D-09 0.694786D-08 -0.373225D-02 41(1) 5(1) 0.403394D-08 -0.129673D-08 0.787397D-03 41(1) 6(1) 0.716962D-09 -0.724606D-09 0.159721D-02 41(1) 7(1) -0.218650D-08 0.495788D-08 -0.207394D-03 41(1) 8(1) 0.128949D-07 -0.292954D-08 -0.305924D-03 41(1) 9(1) -0.109713D-07 -0.138433D-07 0.240028D-02 41(1) 10(1) -0.118183D-08 -0.140024D-08 0.476162D-03 41(1) 11(1) -0.112257D-08 0.258046D-08 0.952787D-03 41(1) 12(1) 0.542490D-09 -0.393287D-08 -0.373962D-02 41(1) 13(1) -0.422622D-08 -0.148123D-08 0.388165D-03 41(1) 14(1) 0.105784D-07 -0.174533D-08 0.639143D-02 41(1) 15(1) 0.315745D-09 -0.340788D-08 -0.204302D-02 41(1) 16(1) 0.925584D-08 -0.385140D-08 0.142747D-03 41(1) 17(1) -0.514989D-08 -0.229069D-08 -0.503955D-04 41(1) 18(1) 0.983667D-09 0.208892D-08 -0.167922D-02 41(1) 19(1) -0.368205D-08 -0.162384D-08 -0.109505D-02 41(1) 20(1) -0.143409D-08 -0.837958D-09 0.179541D-02 41(1) 21(1) -0.135707D-07 0.109668D-07 0.727157D-02 41(1) 22(1) -0.103397D-07 -0.727385D-08 0.342827D-03 41(1) 23(1) -0.171015D-08 0.373842D-08 -0.105005D-02 41(1) 24(1) 0.906730D-08 0.169606D-07 -0.257180D-02 41(1) 25(1) 0.174659D-02 0.130197D-03 -0.172421D-07 41(1) 26(1) 0.151302D-03 -0.484741D-03 0.195989D-07 41(1) 27(1) -0.220830D-02 -0.854795D-03 0.171959D-07 41(1) 28(1) -0.936508D-04 0.737362D-04 0.368716D-08 41(1) 29(1) -0.202701D-02 -0.244463D-03 0.113707D-08 41(1) 30(1) -0.255751D-03 -0.818801D-03 0.940647D-09 41(1) 31(1) -0.171490D-02 -0.935079D-04 -0.121102D-08 41(1) 32(1) -0.577733D-03 -0.483254D-02 0.292582D-07 41(1) 33(1) -0.171703D-02 0.250141D-03 0.237577D-08 41(1) 34(1) 0.241604D-02 0.312231D-03 -0.277139D-07 41(1) 35(1) -0.164917D-03 0.612678D-04 0.165774D-08 41(1) 36(1) 0.320354D-02 0.194192D-03 0.341912D-07 41(1) 37(1) 0.953817D-02 0.336602D-02 0.697424D-09 41(1) 38(1) -0.712421D-03 -0.894772D-03 0.138631D-08 41(1) 39(1) 0.176107D-02 -0.362324D-04 -0.103379D-07 41(1) 40(1) 0.540320D-03 0.282158D-03 0.114496D-07 42(1) 1(1) 0.983585D-08 0.256912D-08 0.789211D-03 42(1) 2(1) 0.296794D-09 0.226313D-08 -0.447116D-02 42(1) 3(1) -0.144233D-08 -0.315277D-08 0.156839D-02 42(1) 4(1) 0.116763D-08 -0.169520D-08 0.416121D-02 42(1) 5(1) -0.177392D-08 0.232700D-08 -0.112554D-02 42(1) 6(1) -0.524928D-08 0.625481D-09 0.248578D-02 42(1) 7(1) -0.438824D-08 -0.170547D-08 0.525873D-02 42(1) 8(1) -0.916639D-08 -0.105991D-09 0.726842D-03 42(1) 9(1) -0.633347D-08 -0.108865D-08 -0.307522D-02 42(1) 10(1) -0.142424D-08 -0.250399D-08 -0.865424D-02 42(1) 11(1) 0.181543D-08 0.718477D-10 0.170148D-03 42(1) 12(1) 0.223396D-08 0.151382D-08 0.306882D-04 42(1) 13(1) -0.535714D-09 0.218991D-08 0.415844D-03 42(1) 14(1) -0.735501D-08 -0.252709D-08 0.723403D-02 42(1) 15(1) -0.527198D-10 0.542506D-09 0.225168D-02 42(1) 16(1) -0.553087D-08 -0.346693D-09 0.524452D-03 42(1) 17(1) 0.103898D-08 0.127230D-08 -0.740863D-05 42(1) 18(1) -0.454656D-09 -0.172815D-09 0.961478D-03 42(1) 19(1) 0.123688D-09 -0.772157D-09 -0.272271D-02 42(1) 20(1) -0.245626D-09 -0.109370D-08 0.294483D-03 42(1) 21(1) 0.114493D-07 -0.814005D-09 0.162698D-01 42(1) 22(1) 0.456814D-08 0.228232D-08 0.137409D-02 42(1) 23(1) -0.126483D-08 -0.156093D-08 0.313786D-02 42(1) 24(1) 0.574056D-08 0.111153D-06 -0.365530D-02 42(1) 25(1) -0.162577D-02 0.139699D-02 -0.199846D-07 42(1) 26(1) -0.396098D-03 -0.104035D-02 0.167920D-07 42(1) 27(1) 0.483503D-03 -0.892447D-03 0.197739D-07 42(1) 28(1) -0.301125D-02 -0.840451D-03 0.237629D-08 42(1) 29(1) 0.128273D-02 0.682388D-03 0.295895D-09 42(1) 30(1) -0.626368D-04 0.554244D-03 0.390734D-08 42(1) 31(1) 0.159436D-02 0.130601D-03 0.901311D-11 42(1) 32(1) -0.598613D-03 -0.280369D-03 0.261580D-07 42(1) 33(1) 0.318054D-02 -0.110666D-03 -0.278036D-09 42(1) 34(1) -0.172783D-02 0.905724D-03 -0.324936D-07 42(1) 35(1) -0.600704D-04 0.610456D-04 -0.339505D-09 42(1) 36(1) -0.352982D-02 0.640054D-03 0.302281D-07 42(1) 37(1) -0.182144D-01 0.627409D-02 0.274748D-08 42(1) 38(1) 0.689872D-02 -0.245264D-02 -0.307883D-08 42(1) 39(1) -0.231544D-03 -0.766726D-03 0.190562D-08 42(1) 40(1) 0.339319D-03 0.125511D-03 -0.437334D-08 42(1) 41(1) -0.139063D-01 0.439854D-01 -0.155095D-07 ## AFTER VARIATIONAL CORRECTION Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) -0.208528D-02 -0.267699D-01 -0.700031D-05 2(1) 0.279107D-02 -0.208784D-01 -0.891074D-05 3(1) -0.751996D-02 -0.115129D-01 -0.315948D-04 4(1) -0.347302D-01 -0.747180D-02 -0.249845D-04 5(1) -0.313211D-01 0.209271D-01 0.142307D-05 6(1) -0.635302D-02 -0.513400D-02 -0.513913D-03 7(1) 0.123088D+00 -0.659377D-02 -0.489251D-03 8(1) -0.262784D-02 0.185027D-01 -0.141944D-06 9(1) 0.246839D-01 0.167202D-02 0.404307D-05 10(1) -0.794303D-02 -0.505297D-03 -0.859717D-04 11(1) -0.658227D-02 0.816488D-02 0.382807D-04 12(1) -0.267174D-02 -0.176143D-03 0.291979D-04 13(1) 0.142810D-02 0.178028D-01 -0.687002D-04 14(1) -0.120855D-01 -0.821338D-02 0.134832D-04 15(1) -0.336641D-01 0.155665D-02 0.808973D-04 16(1) -0.746815D-02 -0.195161D-01 -0.918431D-04 17(1) -0.422602D-02 -0.371489D-01 0.484113D-04 18(1) -0.664475D-01 0.428459D-02 0.332062D-03 19(1) 0.212779D-03 -0.839689D-03 0.133154D-06 20(1) 0.916886D-01 -0.663867D-02 -0.137871D-02 21(1) 0.818559D-02 -0.963122D-02 0.457140D-03 22(1) -0.115437D-01 0.180646D-01 -0.145873D-03 23(1) 0.676289D-01 -0.596501D-03 0.919945D-04 24(1) -0.547960D-01 0.373241D-01 -0.308016D-03 25(1) -0.355291D-04 -0.749606D-05 -0.158602D-01 26(1) 0.601682D-04 0.127052D-04 -0.172203D-01 27(1) 0.237820D-04 0.502215D-05 0.224187D-01 28(1) 0.613499D-03 0.129526D-03 0.238039D-01 29(1) 0.165381D-04 0.349511D-05 0.105748D-01 30(1) -0.112370D-04 -0.236186D-05 0.191488D-01 31(1) 0.302888D-04 0.640095D-05 0.650738D-02 32(1) 0.891493D-04 0.188248D-04 -0.181044D-02 33(1) 0.353405D-04 0.745593D-05 0.150133D-01 34(1) -0.505694D-04 -0.106900D-04 -0.196606D-01 35(1) -0.906495D-05 -0.190848D-05 -0.476815D-02 36(1) 0.526930D-04 0.111503D-04 -0.367009D-01 37(1) 0.139323D-02 0.294169D-03 0.192029D-01 38(1) -0.450396D-04 -0.950859D-05 -0.229098D-02 39(1) -0.822815D-04 -0.173710D-04 -0.102813D-01 40(1) -0.126770D-04 -0.267659D-05 -0.206686D-02 41(1) 0.639974D-05 0.115514D-05 0.289899D+01 42(1) -0.289487D-03 -0.617442D-04 0.581432D+01 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.288139D-03 0.601909D-03 0.135330D-11 2(2) -0.114276D-02 -0.311770D-03 -0.241332D-08 3(2) 0.604405D-04 0.144314D-02 0.146362D-08 4(2) -0.161647D-02 0.169181D-03 -0.621892D-09 5(2) 0.206430D-02 -0.163008D-03 0.165676D-08 6(2) -0.778192D-03 0.878454D-03 -0.730681D-10 7(2) -0.537469D-02 -0.181772D-03 -0.312303D-09 8(2) 0.155869D-01 -0.119311D-02 0.163208D-08 9(2) 0.119265D-01 -0.908197D-03 0.534764D-07 10(2) 0.254792D-01 0.112443D-03 0.689970D-05 11(2) 0.142210D-01 -0.674622D-03 -0.393349D-06 12(2) 0.281545D-02 -0.532079D-02 -0.346665D-05 13(2) -0.660545D-04 -0.207995D-02 0.300438D-10 14(2) -0.307587D-01 0.801969D-03 0.376339D-09 15(2) 0.796164D-03 -0.110235D-03 0.221264D-09 16(2) -0.443227D-02 0.573249D-03 -0.873772D-09 17(2) 0.222150D-02 -0.168409D-02 -0.714037D-09 18(2) 0.448802D-02 -0.301713D-03 0.230745D-09 19(2) 0.437883D-02 0.373900D-03 0.423952D-09 20(2) 0.115703D-01 -0.705973D-03 0.216458D-09 21(2) 0.326834D-01 0.248169D-02 -0.265644D-09 22(2) -0.866446D-02 0.721350D-03 0.380254D-08 23(2) -0.810641D-02 0.379539D-03 -0.126264D-09 24(2) 0.122871D-01 0.123300D-02 -0.296787D-07 25(2) -0.224660D-04 -0.155132D-03 -0.361724D-08 26(2) -0.679786D-03 0.134741D-04 -0.149991D-08 27(2) -0.368201D-03 -0.108802D-04 -0.175472D-08 28(2) -0.287096D-03 -0.600663D-03 0.390893D-09 29(2) 0.158033D-01 -0.198340D-02 -0.201052D-08 30(2) 0.654488D-02 0.917383D-03 0.370746D-05 31(2) 0.630623D-02 -0.323617D-02 -0.318645D-05 32(2) 0.361466D-01 0.680804D-03 0.143538D-04 33(2) 0.602085D-03 0.206734D-02 0.159244D-09 34(2) -0.330783D-02 -0.208466D-03 -0.682393D-08 35(2) -0.272386D-03 -0.695442D-05 0.493170D-10 36(2) 0.269880D-02 0.134041D-02 0.175235D-07 37(2) 0.558345D-01 -0.312681D-02 0.375812D-09 38(2) 0.515711D-02 -0.890559D-03 -0.298136D-09 39(2) -0.915196D-02 0.358832D-03 -0.239982D-08 40(2) -0.589530D-02 0.413710D-03 0.595553D-09 41(2) 0.112959D-01 0.166471D-01 0.261454D-07 42(2) -0.485438D-02 0.543845D-01 0.887297D-08 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) 0.102240D-03 0.143960D-02 0.365927D-09 3(1) 1(1) 0.741185D-04 0.764648D-03 0.235533D-09 3(1) 2(1) 0.135175D-04 0.908235D-03 -0.808101D-09 4(1) 1(1) -0.384362D-04 -0.721493D-03 -0.483993D-09 4(1) 2(1) -0.101716D-02 -0.311511D-04 -0.168967D-10 4(1) 3(1) 0.176790D-03 -0.103174D-02 0.390307D-09 5(1) 1(1) 0.501886D-04 0.257561D-03 0.254337D-09 5(1) 2(1) 0.367335D-03 0.818046D-03 0.407048D-09 5(1) 3(1) 0.122834D-02 -0.550601D-03 0.216574D-09 5(1) 4(1) 0.251298D-03 -0.323330D-03 0.202473D-09 6(1) 1(1) 0.984093D-05 -0.690120D-04 0.785249D-09 6(1) 2(1) -0.607906D-04 -0.300307D-04 -0.556533D-10 6(1) 3(1) 0.379034D-04 -0.769362D-04 -0.826783D-09 6(1) 4(1) 0.619878D-04 -0.903286D-04 -0.119013D-09 6(1) 5(1) -0.371017D-04 -0.196020D-04 -0.179112D-10 7(1) 1(1) -0.162931D-03 -0.668560D-03 0.217945D-09 7(1) 2(1) 0.209860D-02 -0.177230D-03 -0.210931D-10 7(1) 3(1) -0.410423D-03 -0.419214D-03 -0.329880D-09 7(1) 4(1) -0.295849D-03 0.216887D-03 -0.526086D-10 7(1) 5(1) 0.118158D-03 0.119152D-02 0.549707D-09 7(1) 6(1) 0.317846D-03 0.130978D-02 -0.178021D-10 8(1) 1(1) -0.116350D-02 0.692316D-03 0.396711D-09 8(1) 2(1) 0.157056D-03 0.147978D-02 -0.626185D-09 8(1) 3(1) 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-0.209503D-03 38(1) 8(1) -0.168925D-09 0.130112D-09 -0.112778D-03 38(1) 9(1) 0.837728D-09 0.975782D-09 0.815524D-03 38(1) 10(1) -0.286689D-09 -0.454932D-09 -0.775953D-03 38(1) 11(1) 0.111273D-09 -0.187206D-09 0.569783D-03 38(1) 12(1) -0.196971D-10 0.772740D-09 -0.280496D-03 38(1) 13(1) -0.248473D-09 0.566821D-09 0.853594D-03 38(1) 14(1) 0.104675D-09 0.234877D-10 -0.209370D-03 38(1) 15(1) -0.107136D-09 -0.462439D-09 -0.458680D-03 38(1) 16(1) -0.141964D-08 -0.125500D-08 -0.339957D-02 38(1) 17(1) 0.107511D-04 0.227196D-05 0.201756D-02 38(1) 18(1) -0.326302D-09 -0.499628D-09 0.380313D-03 38(1) 19(1) 0.932400D-10 0.508030D-09 -0.842072D-03 38(1) 20(1) 0.256728D-09 0.591341D-09 -0.802629D-03 38(1) 21(1) -0.338650D-10 -0.296388D-10 0.491826D-04 38(1) 22(1) 0.118760D-10 -0.530052D-10 0.828708D-04 38(1) 23(1) -0.876744D-09 -0.145120D-08 -0.137526D-02 38(1) 24(1) 0.555813D-08 -0.279538D-08 0.250327D-03 38(1) 25(1) 0.417563D-03 0.398215D-03 0.338523D-08 38(1) 26(1) 0.277953D-03 0.207763D-02 -0.350133D-08 38(1) 27(1) 0.913275D-04 -0.284880D-03 -0.381631D-08 38(1) 28(1) 0.493658D-04 0.600298D-03 -0.434280D-09 38(1) 29(1) 0.381437D-03 -0.147821D-03 -0.780177D-10 38(1) 30(1) -0.242562D-04 -0.107148D-03 0.298699D-08 38(1) 31(1) -0.463959D-04 0.631715D-03 0.197530D-09 38(1) 32(1) 0.145059D-03 -0.289224D-03 -0.547112D-08 38(1) 33(1) -0.139394D-02 0.962151D-03 -0.490550D-09 38(1) 34(1) -0.291440D-03 -0.305021D-02 0.749832D-08 38(1) 35(1) 0.177881D-02 -0.123009D-01 0.952093D-08 38(1) 36(1) -0.163297D-01 -0.202076D-02 -0.450693D-04 38(1) 37(1) -0.819208D-02 0.133994D-04 -0.743947D-10 39(1) 1(1) 0.126024D-08 0.299892D-08 -0.496754D-03 39(1) 2(1) -0.791104D-10 -0.715324D-09 -0.103478D-02 39(1) 3(1) -0.342528D-08 -0.302140D-08 0.152629D-02 39(1) 4(1) 0.197045D-09 0.778465D-09 0.177134D-02 39(1) 5(1) -0.320601D-09 0.120645D-09 0.202829D-02 39(1) 6(1) -0.309106D-09 0.435152D-09 0.104241D-04 39(1) 7(1) -0.277048D-09 0.275026D-09 -0.580959D-03 39(1) 8(1) -0.126345D-08 -0.114797D-09 -0.218360D-03 39(1) 9(1) -0.431983D-08 -0.479024D-08 -0.157395D-02 39(1) 10(1) -0.112747D-08 0.827543D-10 0.149248D-03 39(1) 11(1) -0.510502D-09 0.123066D-08 -0.678357D-03 39(1) 12(1) -0.181770D-08 -0.315472D-09 -0.504842D-03 39(1) 13(1) -0.135943D-08 0.594140D-09 0.170416D-02 39(1) 14(1) 0.121134D-05 0.255425D-06 0.532820D-03 39(1) 15(1) 0.694907D-05 0.146813D-05 0.382492D-02 39(1) 16(1) 0.160731D-09 0.652372D-09 -0.374711D-04 39(1) 17(1) -0.143244D-08 0.135851D-08 -0.304323D-02 39(1) 18(1) -0.380191D-09 -0.202212D-08 0.276071D-02 39(1) 19(1) 0.636919D-09 -0.171480D-11 -0.704472D-04 39(1) 20(1) -0.148498D-09 -0.172561D-08 -0.524225D-03 39(1) 21(1) -0.172723D-08 -0.224155D-08 -0.606282D-03 39(1) 22(1) -0.228101D-09 -0.329215D-08 0.106213D-02 39(1) 23(1) -0.202450D-09 0.586425D-09 -0.343523D-03 39(1) 24(1) -0.101204D-07 0.882373D-08 0.402924D-03 39(1) 25(1) -0.166821D-02 -0.130219D-03 0.122515D-08 39(1) 26(1) -0.330478D-03 -0.759369D-03 -0.157895D-08 39(1) 27(1) -0.512843D-03 -0.137355D-02 -0.306913D-08 39(1) 28(1) 0.301627D-03 0.231627D-02 -0.392999D-09 39(1) 29(1) 0.156979D-02 -0.222877D-03 -0.242060D-09 39(1) 30(1) -0.347834D-04 0.997570D-04 0.124933D-08 39(1) 31(1) -0.137093D-03 -0.774421D-03 -0.182831D-08 39(1) 32(1) -0.481867D-03 -0.571775D-03 -0.254797D-08 39(1) 33(1) -0.214873D-03 0.187462D-02 -0.779246D-09 39(1) 34(1) 0.214177D-03 -0.923666D-04 0.228681D-08 39(1) 35(1) 0.182064D-03 0.117316D-02 0.375400D-09 39(1) 36(1) 0.212237D-02 -0.355091D-02 -0.451159D-08 39(1) 37(1) 0.693432D-03 0.322028D-04 -0.211381D-09 39(1) 38(1) 0.245080D-02 -0.180137D-03 0.129778D-09 40(1) 1(1) 0.274288D-09 0.355525D-09 0.982136D-03 40(1) 2(1) 0.124236D-09 -0.129987D-09 0.249630D-03 40(1) 3(1) -0.331222D-09 -0.593912D-09 0.161164D-02 40(1) 4(1) -0.102842D-08 -0.528087D-09 0.220139D-03 40(1) 5(1) 0.216651D-09 -0.170857D-08 0.225167D-02 40(1) 6(1) 0.386984D-09 -0.320545D-09 0.178406D-04 40(1) 7(1) 0.274125D-09 -0.178831D-09 -0.461270D-04 40(1) 8(1) 0.137700D-09 0.115957D-08 0.171248D-03 40(1) 9(1) -0.938275D-09 -0.107318D-08 -0.863979D-04 40(1) 10(1) 0.101182D-07 -0.162270D-08 0.331820D-04 40(1) 11(1) -0.100078D-08 -0.168789D-08 -0.127043D-02 40(1) 12(1) 0.209175D-09 0.527425D-09 -0.424635D-03 40(1) 13(1) -0.703407D-09 -0.402620D-09 0.181099D-02 40(1) 14(1) -0.503843D-09 0.103159D-08 0.189169D-02 40(1) 15(1) 0.436750D-09 -0.714200D-10 0.531241D-04 40(1) 16(1) -0.203329D-09 -0.233331D-08 0.105158D-02 40(1) 17(1) 0.476165D-09 -0.344212D-08 0.108063D-01 40(1) 18(1) 0.385713D-09 0.369266D-09 0.346011D-04 40(1) 19(1) -0.278900D-09 -0.112898D-08 -0.256712D-04 40(1) 20(1) -0.749917D-09 -0.166832D-09 -0.823333D-04 40(1) 21(1) 0.555961D-09 -0.840440D-09 0.750326D-04 40(1) 22(1) -0.105777D-08 -0.620888D-08 0.999113D-03 40(1) 23(1) 0.242198D-10 0.188324D-09 -0.101249D-04 40(1) 24(1) 0.305908D-08 0.122706D-07 -0.355293D-04 40(1) 25(1) 0.457151D-04 -0.109057D-02 0.111722D-08 40(1) 26(1) -0.209823D-02 0.743308D-04 -0.808563D-09 40(1) 27(1) 0.329299D-03 0.144350D-02 -0.999437D-09 40(1) 28(1) -0.154241D-03 -0.212889D-02 -0.178070D-08 40(1) 29(1) 0.568716D-04 -0.169943D-03 0.128668D-08 40(1) 30(1) 0.241441D-03 -0.217615D-04 -0.226535D-09 40(1) 31(1) 0.146073D-03 0.120495D-02 -0.729403D-09 40(1) 32(1) 0.120630D-03 0.492011D-03 -0.764518D-09 40(1) 33(1) -0.118531D-03 -0.166775D-02 -0.310600D-09 40(1) 34(1) -0.200126D-03 -0.104134D-02 -0.532161D-09 40(1) 35(1) 0.222470D-02 -0.139503D-03 -0.158230D-09 40(1) 36(1) -0.395159D-04 -0.505382D-02 0.207331D-04 40(1) 37(1) 0.476818D-04 0.351322D-03 -0.259631D-09 40(1) 38(1) 0.547167D-04 -0.176285D-05 -0.746628D-09 40(1) 39(1) -0.116504D-03 0.156601D-02 0.551582D-08 41(1) 1(1) 0.121751D-08 0.483560D-08 -0.191880D-03 41(1) 2(1) -0.738531D-09 -0.403770D-08 -0.811202D-02 41(1) 3(1) -0.127836D-07 -0.637414D-08 0.751386D-02 41(1) 4(1) 0.155344D-09 0.694786D-08 -0.373225D-02 41(1) 5(1) 0.403394D-08 -0.129673D-08 0.787397D-03 41(1) 6(1) 0.716962D-09 -0.724606D-09 0.159721D-02 41(1) 7(1) -0.218650D-08 0.495788D-08 -0.207394D-03 41(1) 8(1) 0.128949D-07 -0.292954D-08 -0.305924D-03 41(1) 9(1) -0.109713D-07 -0.138433D-07 0.240028D-02 41(1) 10(1) -0.118183D-08 -0.140024D-08 0.476162D-03 41(1) 11(1) -0.112257D-08 0.258046D-08 0.952787D-03 41(1) 12(1) 0.542490D-09 -0.393287D-08 -0.373962D-02 41(1) 13(1) -0.422622D-08 -0.148123D-08 0.388165D-03 41(1) 14(1) 0.105784D-07 -0.174533D-08 0.639143D-02 41(1) 15(1) 0.315745D-09 -0.340788D-08 -0.204302D-02 41(1) 16(1) 0.925584D-08 -0.385140D-08 0.142747D-03 41(1) 17(1) -0.514989D-08 -0.229069D-08 -0.503955D-04 41(1) 18(1) 0.983667D-09 0.208892D-08 -0.167922D-02 41(1) 19(1) -0.368205D-08 -0.162384D-08 -0.109505D-02 41(1) 20(1) -0.143409D-08 -0.837958D-09 0.179541D-02 41(1) 21(1) -0.135707D-07 0.109668D-07 0.727157D-02 41(1) 22(1) -0.103397D-07 -0.727385D-08 0.342827D-03 41(1) 23(1) -0.171015D-08 0.373842D-08 -0.105005D-02 41(1) 24(1) 0.906730D-08 0.169606D-07 -0.257180D-02 41(1) 25(1) 0.174659D-02 0.130197D-03 -0.172421D-07 41(1) 26(1) 0.151302D-03 -0.484741D-03 0.195989D-07 41(1) 27(1) -0.220830D-02 -0.854795D-03 0.171959D-07 41(1) 28(1) -0.936508D-04 0.737362D-04 0.368716D-08 41(1) 29(1) -0.202701D-02 -0.244463D-03 0.113707D-08 41(1) 30(1) -0.255751D-03 -0.818801D-03 0.940647D-09 41(1) 31(1) -0.171490D-02 -0.935079D-04 -0.121102D-08 41(1) 32(1) -0.577733D-03 -0.483254D-02 0.292582D-07 41(1) 33(1) -0.171703D-02 0.250141D-03 0.237577D-08 41(1) 34(1) 0.241604D-02 0.312231D-03 -0.277139D-07 41(1) 35(1) -0.164917D-03 0.612678D-04 0.165774D-08 41(1) 36(1) 0.320354D-02 0.194192D-03 0.341912D-07 41(1) 37(1) 0.953817D-02 0.336602D-02 0.697424D-09 41(1) 38(1) -0.712421D-03 -0.894772D-03 0.138631D-08 41(1) 39(1) 0.176107D-02 -0.362324D-04 -0.103379D-07 41(1) 40(1) 0.540320D-03 0.282158D-03 0.114496D-07 42(1) 1(1) 0.983585D-08 0.256912D-08 0.789211D-03 42(1) 2(1) 0.296794D-09 0.226313D-08 -0.447116D-02 42(1) 3(1) -0.144233D-08 -0.315277D-08 0.156839D-02 42(1) 4(1) 0.116763D-08 -0.169520D-08 0.416121D-02 42(1) 5(1) -0.177392D-08 0.232700D-08 -0.112554D-02 42(1) 6(1) -0.524928D-08 0.625481D-09 0.248578D-02 42(1) 7(1) -0.438824D-08 -0.170547D-08 0.525873D-02 42(1) 8(1) -0.916639D-08 -0.105991D-09 0.726842D-03 42(1) 9(1) -0.633347D-08 -0.108865D-08 -0.307522D-02 42(1) 10(1) -0.142424D-08 -0.250399D-08 -0.865424D-02 42(1) 11(1) 0.181543D-08 0.718477D-10 0.170148D-03 42(1) 12(1) 0.223396D-08 0.151382D-08 0.306882D-04 42(1) 13(1) -0.535714D-09 0.218991D-08 0.415844D-03 42(1) 14(1) -0.735501D-08 -0.252709D-08 0.723403D-02 42(1) 15(1) -0.527198D-10 0.542506D-09 0.225168D-02 42(1) 16(1) -0.553087D-08 -0.346693D-09 0.524452D-03 42(1) 17(1) 0.103898D-08 0.127230D-08 -0.740863D-05 42(1) 18(1) -0.454656D-09 -0.172815D-09 0.961478D-03 42(1) 19(1) 0.123688D-09 -0.772157D-09 -0.272271D-02 42(1) 20(1) -0.245626D-09 -0.109370D-08 0.294483D-03 42(1) 21(1) 0.114493D-07 -0.814005D-09 0.162698D-01 42(1) 22(1) 0.456814D-08 0.228232D-08 0.137409D-02 42(1) 23(1) -0.126483D-08 -0.156093D-08 0.313786D-02 42(1) 24(1) 0.574056D-08 0.111153D-06 -0.365530D-02 42(1) 25(1) -0.162577D-02 0.139699D-02 -0.199846D-07 42(1) 26(1) -0.396098D-03 -0.104035D-02 0.167920D-07 42(1) 27(1) 0.483503D-03 -0.892447D-03 0.197739D-07 42(1) 28(1) -0.301125D-02 -0.840451D-03 0.237629D-08 42(1) 29(1) 0.128273D-02 0.682388D-03 0.295895D-09 42(1) 30(1) -0.626368D-04 0.554244D-03 0.390734D-08 42(1) 31(1) 0.159436D-02 0.130601D-03 0.901311D-11 42(1) 32(1) -0.598613D-03 -0.280369D-03 0.261580D-07 42(1) 33(1) 0.318054D-02 -0.110666D-03 -0.278036D-09 42(1) 34(1) -0.172783D-02 0.905724D-03 -0.324936D-07 42(1) 35(1) -0.600704D-04 0.610456D-04 -0.339505D-09 42(1) 36(1) -0.352982D-02 0.640054D-03 0.302281D-07 42(1) 37(1) -0.182144D-01 0.627409D-02 0.274748D-08 42(1) 38(1) 0.689872D-02 -0.245264D-02 -0.307883D-08 42(1) 39(1) -0.231544D-03 -0.766726D-03 0.190562D-08 42(1) 40(1) 0.339319D-03 0.125511D-03 -0.437334D-08 42(1) 41(1) -0.139063D-01 0.439854D-01 -0.155095D-07 ================================================== Anharmonic Infrared Spectroscopy ================================================== Units: Transition energies (E) in cm^-1 Integrated intensity (I) in km.mol^-1 Fundamental Bands ----------------- Mode(n) E(harm) E(anharm) I(harm) I(anharm) 1(1) 3100.180 2961.398 30.70232006 34.57590694 2(1) 3059.432 2957.833 29.96631022 21.25296860 3(1) 3055.595 2933.580 20.79237076 8.98336170 4(1) 2937.769 2787.388 185.21919558 56.96638784 5(1) 2927.332 2726.004 42.43921000 62.64013192 6(1) 2691.401 2579.810 1.55689515 2.79839268 7(1) 2321.781 2215.944 1103.35880875 545.25014805 8(1) 1512.800 1470.174 12.56804205 8.31515346 9(1) 1508.659 1469.504 22.64174079 14.56613724 10(1) 1490.433 1456.791 1.37876547 1.49462360 11(1) 1487.246 1436.436 3.12460958 2.55863462 12(1) 1449.397 1412.377 0.04333266 0.16399491 13(1) 1306.208 1269.368 8.19002474 6.55712636 14(1) 1248.750 1211.808 7.70810639 4.19012111 15(1) 1220.803 1186.900 22.43497881 21.82910051 16(1) 1122.338 1099.855 5.61503278 7.77740504 17(1) 1053.993 1023.469 22.78216342 23.16903782 18(1) 828.278 805.346 52.82182610 57.82417408 19(1) 436.924 422.862 0.01681446 0.00513831 20(1) 388.785 366.719 37.39663077 50.19843847 21(1) 327.477 312.304 11.71193445 0.80906240 22(1) 264.243 193.161 0.39354379 1.43768368 23(1) 108.512 94.086 7.78132255 6.96917613 24(1) 35.941 -14.984 0.69824546 1.06661430 25(1) 3099.469 2979.434 29.04834302 12.13691092 26(1) 3095.616 2938.454 0.48692823 14.11111319 27(1) 3056.326 2946.675 17.18244071 23.98333734 28(1) 2925.978 2754.727 41.16345873 25.29492393 29(1) 1513.288 1469.205 13.66229878 2.66064081 30(1) 1489.539 1447.610 0.00677424 8.59589966 31(1) 1486.602 1438.090 3.17706751 0.98619942 32(1) 1449.787 1414.701 0.03917705 0.07528152 33(1) 1306.729 1270.618 8.97022194 4.63796153 34(1) 1123.782 1099.078 4.90099041 6.87987598 35(1) 1076.584 1055.851 0.00066957 0.38874105 36(1) 1054.521 1026.128 22.02762046 22.38268309 37(1) 565.881 503.115 1.28916262 3.02093387 38(1) 433.647 423.455 0.06497412 0.03600654 39(1) 264.879 247.757 0.55188795 0.42413517 40(1) 240.835 221.053 0.00172484 0.01529301 41(1) 38.526 -403.577 5.39839581 54926.02556406 42(1) 20.214 -1292.646 5.03560628 707676.28617872 Overtones --------- Mode(n) E(harm) E(anharm) I(anharm) 1(2) 6200.360 5912.804 0.04264041 2(2) 6118.863 5902.456 0.13411566 3(2) 6111.191 5824.137 0.19677385 4(2) 5875.538 5561.567 0.23791390 5(2) 5854.664 5421.217 0.37644140 6(2) 5382.801 5066.784 0.11300740 7(2) 4643.561 4176.763 1.95613984 8(2) 3025.601 2938.706 11.62980676 9(2) 3017.318 2932.450 6.79394732 10(2) 2980.865 2907.245 30.56469628 11(2) 2974.492 2871.895 9.42673456 12(2) 2898.793 2829.647 1.66053344 13(2) 2612.416 2529.265 0.17737533 14(2) 2497.501 2419.297 37.09163458 15(2) 2441.606 2370.615 0.02480102 16(2) 2244.677 2196.976 0.71062341 17(2) 2107.986 2041.662 0.25693827 18(2) 1656.557 1607.501 0.52671612 19(2) 873.848 844.527 0.26414492 20(2) 777.569 717.315 1.56088807 21(2) 654.955 536.207 9.32910165 22(2) 528.486 450.741 0.55178156 23(2) 217.023 183.236 0.19542350 24(2) 71.883 -36.688 0.09060003 25(2) 6198.939 5918.551 0.00235499 26(2) 6191.233 5767.113 0.04317484 27(2) 6112.653 5877.080 0.01291421 28(2) 5851.957 5503.643 0.03950270 29(2) 3026.575 2936.810 12.06461738 30(2) 2979.078 2884.535 2.04026340 31(2) 2973.205 2874.783 2.33896328 32(2) 2899.574 2841.383 60.14155629 33(2) 2613.459 2535.561 0.19037607 34(2) 2247.565 2195.333 0.39053899 35(2) 2153.169 2110.663 0.00253763 36(2) 2109.041 2047.066 0.30101306 37(2) 1131.761 911.275 46.15007161 38(2) 867.294 846.267 0.37535243 39(2) 529.758 487.632 0.66243698 40(2) 481.670 447.403 0.25304711 41(2) 77.051 -912.085 5.97792320 42(2) 40.428 -3521.921 170.03295093 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) I(anharm) 2(1) 1(1) 6159.612 5860.124 0.19766644 3(1) 1(1) 6155.775 5878.030 0.05617886 3(1) 2(1) 6115.027 5847.403 0.07812915 4(1) 1(1) 6037.949 5748.271 0.04859475 4(1) 2(1) 5997.200 5728.008 0.09606070 4(1) 3(1) 5993.364 5707.419 0.10127639 5(1) 1(1) 6027.512 5728.246 0.00638742 5(1) 2(1) 5986.764 5708.275 0.07433451 5(1) 3(1) 5982.927 5685.070 0.16681906 5(1) 4(1) 5865.101 5462.744 0.01483482 6(1) 1(1) 5791.581 5541.287 0.00043607 6(1) 2(1) 5750.832 5525.075 0.00041134 6(1) 3(1) 5746.996 5507.503 0.00065606 6(1) 4(1) 5629.169 5365.676 0.00104286 6(1) 5(1) 5618.733 5346.106 0.00015244 7(1) 1(1) 5421.961 5180.984 0.03972891 7(1) 2(1) 5381.212 5165.105 0.37100781 7(1) 3(1) 5377.376 5147.749 0.02869263 7(1) 4(1) 5259.549 5012.704 0.01092361 7(1) 5(1) 5249.113 4993.979 0.11594535 7(1) 6(1) 5013.181 4793.159 0.14100134 8(1) 1(1) 4612.980 4429.337 0.13148251 8(1) 2(1) 4572.232 4413.707 0.15827795 8(1) 3(1) 4568.396 4397.590 0.02694575 8(1) 4(1) 4450.569 4246.972 0.00093857 8(1) 5(1) 4440.132 4230.116 0.05197682 8(1) 6(1) 4204.201 4049.973 0.00043488 8(1) 7(1) 3834.581 3685.895 0.00584648 9(1) 1(1) 4608.839 4425.743 0.01534680 9(1) 2(1) 4568.091 4421.259 0.00797270 9(1) 3(1) 4564.254 4390.443 0.02145740 9(1) 4(1) 4446.428 4249.923 0.20227503 9(1) 5(1) 4435.991 4229.377 0.00822989 9(1) 6(1) 4200.060 4049.356 0.00010171 9(1) 7(1) 3830.440 3686.365 0.00986710 9(1) 8(1) 3021.460 2937.700 0.13731617 10(1) 1(1) 4590.613 4413.979 0.08279597 10(1) 2(1) 4549.864 4408.028 0.09404565 10(1) 3(1) 4546.028 4385.893 0.06688113 10(1) 4(1) 4428.201 4233.962 0.05452668 10(1) 5(1) 4417.764 4215.138 0.05324686 10(1) 6(1) 4181.833 4033.151 0.00100676 10(1) 7(1) 3812.213 3668.350 0.17831740 10(1) 8(1) 3003.233 2920.897 0.69221678 10(1) 9(1) 2999.092 2921.195 0.75365467 11(1) 1(1) 4587.426 4397.981 0.02453401 11(1) 2(1) 4546.678 4385.817 0.00089320 11(1) 3(1) 4542.841 4362.025 0.04286221 11(1) 4(1) 4425.015 4219.952 0.00963202 11(1) 5(1) 4414.578 4197.397 0.71088815 11(1) 6(1) 4178.647 4019.387 0.00167355 11(1) 7(1) 3809.027 3656.221 0.00581811 11(1) 8(1) 3000.046 2908.604 0.19049190 11(1) 9(1) 2995.905 2889.039 4.85068466 11(1) 10(1) 2977.679 2891.286 1.53000481 12(1) 1(1) 4549.577 4376.012 0.06479652 12(1) 2(1) 4508.828 4362.236 0.02539364 12(1) 3(1) 4504.992 4348.372 0.25844981 12(1) 4(1) 4387.165 4195.894 0.05342418 12(1) 5(1) 4376.729 4172.406 0.52157180 12(1) 6(1) 4140.797 3995.496 0.00082406 12(1) 7(1) 3771.177 3631.854 0.00991356 12(1) 8(1) 2962.197 2884.750 0.31272271 12(1) 9(1) 2958.056 2885.472 3.58194557 12(1) 10(1) 2939.829 2870.868 5.97107211 12(1) 11(1) 2936.643 2855.711 14.83898486 13(1) 1(1) 4406.388 4228.011 0.10019182 13(1) 2(1) 4365.640 4210.877 0.33300088 13(1) 3(1) 4361.803 4195.378 0.04975346 13(1) 4(1) 4243.977 4055.174 0.20695312 13(1) 5(1) 4233.540 4036.064 0.36541817 13(1) 6(1) 3997.609 3847.166 0.01003829 13(1) 7(1) 3627.989 3483.945 0.01484819 13(1) 8(1) 2819.008 2732.055 2.59758986 13(1) 9(1) 2814.867 2734.899 0.00567870 13(1) 10(1) 2796.640 2717.028 0.01348098 13(1) 11(1) 2793.454 2705.329 0.02813435 13(1) 12(1) 2755.605 2680.216 0.01063421 14(1) 1(1) 4348.931 4172.913 0.00228214 14(1) 2(1) 4308.182 4156.654 0.00209472 14(1) 3(1) 4304.346 4139.197 0.00567064 14(1) 4(1) 4186.519 3996.555 0.00608569 14(1) 5(1) 4176.082 3977.000 0.00864604 14(1) 6(1) 3940.151 3777.445 0.86659558 14(1) 7(1) 3570.531 3415.451 0.53557048 14(1) 8(1) 2761.551 2681.937 0.00765454 14(1) 9(1) 2757.410 2681.122 0.00062122 14(1) 10(1) 2739.183 2664.283 0.00072564 14(1) 11(1) 2735.997 2651.301 0.00943236 14(1) 12(1) 2698.147 2627.481 0.01088752 14(1) 13(1) 2554.958 2478.929 0.62413775 15(1) 1(1) 4320.983 4146.461 0.05230809 15(1) 2(1) 4280.234 4131.795 0.00665584 15(1) 3(1) 4276.398 4114.267 0.03942716 15(1) 4(1) 4158.572 3968.519 0.84518359 15(1) 5(1) 4148.135 3949.723 0.02648403 15(1) 6(1) 3912.203 3766.062 0.00001347 15(1) 7(1) 3542.584 3405.709 0.00707137 15(1) 8(1) 2733.603 2653.777 0.00062440 15(1) 9(1) 2729.462 2651.976 0.12856970 15(1) 10(1) 2711.235 2636.614 0.30708770 15(1) 11(1) 2708.049 2622.925 0.00720841 15(1) 12(1) 2670.200 2598.786 0.11782050 15(1) 13(1) 2527.011 2452.259 0.18748968 15(1) 14(1) 2469.553 2397.663 0.02514991 16(1) 1(1) 4222.519 4060.590 0.01043683 16(1) 2(1) 4181.770 4044.960 0.01311288 16(1) 3(1) 4177.934 4027.623 0.02128390 16(1) 4(1) 4060.107 3884.965 0.04000486 16(1) 5(1) 4049.670 3865.691 0.06884370 16(1) 6(1) 3813.739 3679.577 0.00396250 16(1) 7(1) 3444.119 3314.365 0.02834381 16(1) 8(1) 2635.139 2568.153 0.00296316 16(1) 9(1) 2630.998 2566.629 0.02755059 16(1) 10(1) 2612.771 2549.570 0.05610207 16(1) 11(1) 2609.584 2532.221 0.05730537 16(1) 12(1) 2571.735 2510.757 0.08983570 16(1) 13(1) 2428.546 2364.847 0.09038181 16(1) 14(1) 2371.089 2311.848 0.01824903 16(1) 15(1) 2343.141 2283.223 0.11269826 17(1) 1(1) 4154.173 3984.324 0.01156803 17(1) 2(1) 4113.424 3968.221 0.01029031 17(1) 3(1) 4109.588 3952.101 0.14643295 17(1) 4(1) 3991.762 3810.290 0.04245917 17(1) 5(1) 3981.325 3791.069 0.54691016 17(1) 6(1) 3745.393 3603.259 0.00036893 17(1) 7(1) 3375.773 3237.910 0.00286150 17(1) 8(1) 2566.793 2492.037 0.08007608 17(1) 9(1) 2562.652 2494.317 0.01314428 17(1) 10(1) 2544.425 2473.643 0.00882557 17(1) 11(1) 2541.239 2462.074 0.03368259 17(1) 12(1) 2503.389 2436.172 0.00499272 17(1) 13(1) 2360.201 2282.866 0.37362327 17(1) 14(1) 2302.743 2235.244 0.82975912 17(1) 15(1) 2274.796 2207.994 0.07795610 17(1) 16(1) 2176.331 2120.741 0.11800587 18(1) 1(1) 3928.459 3767.240 0.02856467 18(1) 2(1) 3887.710 3750.800 0.05360022 18(1) 3(1) 3883.874 3733.364 0.02364865 18(1) 4(1) 3766.047 3592.747 0.16598537 18(1) 5(1) 3755.610 3573.056 0.09313596 18(1) 6(1) 3519.679 3385.172 0.00338971 18(1) 7(1) 3150.059 3019.289 0.15999129 18(1) 8(1) 2341.079 2274.624 0.03190012 18(1) 9(1) 2336.938 2273.716 1.56395035 18(1) 10(1) 2318.711 2254.998 164.02292007 18(1) 11(1) 2315.525 2244.306 0.00325367 18(1) 12(1) 2277.675 2219.139 0.05130893 18(1) 13(1) 2134.486 2068.878 0.73354086 18(1) 14(1) 2077.029 2017.612 0.01918794 18(1) 15(1) 2049.081 1989.132 1.47633471 18(1) 16(1) 1950.617 1902.981 0.08100668 18(1) 17(1) 1882.271 1824.120 0.49957641 19(1) 1(1) 3537.104 3384.625 0.03482481 19(1) 2(1) 3496.356 3368.608 0.00145939 19(1) 3(1) 3492.519 3350.617 0.00440393 19(1) 4(1) 3374.693 3209.119 0.00136853 19(1) 5(1) 3364.256 3189.439 0.01594333 19(1) 6(1) 3128.325 3002.527 0.00019386 19(1) 7(1) 2758.705 2640.030 0.00359894 19(1) 8(1) 1949.725 1891.349 0.01141896 19(1) 9(1) 1945.583 1893.814 0.01834418 19(1) 10(1) 1927.357 1874.843 0.01955813 19(1) 11(1) 1924.170 1861.884 0.01371026 19(1) 12(1) 1886.321 1837.734 0.00212723 19(1) 13(1) 1743.132 1687.819 0.01684727 19(1) 14(1) 1685.675 1633.918 1.00040043 19(1) 15(1) 1657.727 1608.464 0.00383060 19(1) 16(1) 1559.263 1523.112 0.23640845 19(1) 17(1) 1490.917 1446.876 0.65275245 19(1) 18(1) 1265.203 1225.620 0.00762739 20(1) 1(1) 3488.965 3322.880 0.00004004 20(1) 2(1) 3448.216 3306.477 0.06958192 20(1) 3(1) 3444.380 3289.018 0.03958595 20(1) 4(1) 3326.553 3148.371 0.10211222 20(1) 5(1) 3316.116 3128.645 0.49054819 20(1) 6(1) 3080.185 2942.745 0.00497678 20(1) 7(1) 2710.565 2586.409 0.09318725 20(1) 8(1) 1901.585 1834.118 0.00839367 20(1) 9(1) 1897.444 1830.244 0.00103645 20(1) 10(1) 1879.217 1817.262 0.00430818 20(1) 11(1) 1876.031 1798.280 0.00155036 20(1) 12(1) 1838.181 1778.981 0.06178332 20(1) 13(1) 1694.992 1630.842 0.16824346 20(1) 14(1) 1637.535 1574.018 0.00030983 20(1) 15(1) 1609.587 1547.535 0.28420794 20(1) 16(1) 1511.123 1466.672 0.68483447 20(1) 17(1) 1442.777 1386.837 0.42445358 20(1) 18(1) 1217.063 1170.747 0.37749852 20(1) 19(1) 825.709 785.317 0.01352164 21(1) 1(1) 3427.658 3240.979 0.00030430 21(1) 2(1) 3386.909 3224.678 0.00039684 21(1) 3(1) 3383.073 3207.103 0.00290256 21(1) 4(1) 3265.246 3062.758 0.00357352 21(1) 5(1) 3254.809 3042.864 0.00457539 21(1) 6(1) 3018.878 2858.838 0.02299958 21(1) 7(1) 2649.258 2584.182 0.39179798 21(1) 8(1) 1840.278 1750.812 0.00584490 21(1) 9(1) 1836.137 1749.873 0.00689447 21(1) 10(1) 1817.910 1733.660 0.03284952 21(1) 11(1) 1814.724 1720.071 0.02014484 21(1) 12(1) 1776.874 1695.881 0.01859363 21(1) 13(1) 1633.685 1546.733 1.36283837 21(1) 14(1) 1576.228 1457.275 48.09644420 21(1) 15(1) 1548.280 1465.683 0.02749089 21(1) 16(1) 1449.816 1381.733 0.02454033 21(1) 17(1) 1381.470 1304.055 0.01619379 21(1) 18(1) 1155.756 1086.056 0.03219466 21(1) 19(1) 764.402 702.303 0.53413767 21(1) 20(1) 716.262 640.628 0.00763712 22(1) 1(1) 3364.423 3189.024 0.14178663 22(1) 2(1) 3323.675 3173.037 0.10500051 22(1) 3(1) 3319.838 3155.821 0.07390089 22(1) 4(1) 3202.012 3015.822 0.09937977 22(1) 5(1) 3191.575 2996.011 0.27333200 22(1) 6(1) 2955.644 2808.448 0.00020468 22(1) 7(1) 2586.024 2440.478 0.01150882 22(1) 8(1) 1777.043 1697.851 0.06537534 22(1) 9(1) 1772.902 1697.497 0.06642542 22(1) 10(1) 1754.676 1682.321 0.00106551 22(1) 11(1) 1751.489 1668.274 0.01640879 22(1) 12(1) 1713.640 1644.600 0.01116908 22(1) 13(1) 1570.451 1494.873 0.07068411 22(1) 14(1) 1512.994 1440.756 0.13335861 22(1) 15(1) 1485.046 1411.360 0.43680700 22(1) 16(1) 1386.581 1328.525 0.00059808 22(1) 17(1) 1318.236 1252.158 0.32587133 22(1) 18(1) 1092.522 1032.268 0.14535112 22(1) 19(1) 701.167 648.466 0.09062695 22(1) 20(1) 653.028 587.556 0.00363383 22(1) 21(1) 591.721 510.106 0.09283612 23(1) 1(1) 3208.692 3055.438 0.00406105 23(1) 2(1) 3167.943 3039.170 0.00073283 23(1) 3(1) 3164.107 3021.469 0.01063331 23(1) 4(1) 3046.280 2879.406 0.01657561 23(1) 5(1) 3035.844 2859.754 0.24759428 23(1) 6(1) 2799.912 2674.125 0.01033211 23(1) 7(1) 2430.292 2316.813 173.91060258 23(1) 8(1) 1621.312 1564.163 0.00324746 23(1) 9(1) 1617.171 1563.784 0.01419402 23(1) 10(1) 1598.944 1547.320 0.33465466 23(1) 11(1) 1595.758 1533.738 0.00410730 23(1) 12(1) 1557.908 1509.788 0.00203077 23(1) 13(1) 1414.720 1361.423 0.00066191 23(1) 14(1) 1357.262 1305.536 0.11419757 23(1) 15(1) 1329.315 1279.912 0.02263794 23(1) 16(1) 1230.850 1193.737 0.04510339 23(1) 17(1) 1162.504 1117.558 0.00303240 23(1) 18(1) 936.790 899.369 0.06242333 23(1) 19(1) 545.436 516.482 0.00080462 23(1) 20(1) 497.296 455.869 0.26898246 23(1) 21(1) 435.989 368.223 0.32910420 23(1) 22(1) 372.755 320.923 0.00028787 24(1) 1(1) 3136.121 2946.782 0.22389576 24(1) 2(1) 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29(1) 2820.017 2734.389 2.51453053 33(1) 30(1) 2796.268 2709.756 0.77935044 33(1) 31(1) 2793.332 2709.910 0.02758878 33(1) 32(1) 2756.517 2682.281 0.01375978 34(1) 1(1) 4223.963 4058.421 0.01200072 34(1) 2(1) 4183.214 4044.108 0.01694386 34(1) 3(1) 4179.378 4026.688 0.00506048 34(1) 4(1) 4061.551 3884.258 0.02336570 34(1) 5(1) 4051.114 3865.150 0.06853201 34(1) 6(1) 3815.183 3678.919 0.00000475 34(1) 7(1) 3445.563 3315.224 0.01519780 34(1) 8(1) 2636.583 2564.938 0.00145716 34(1) 9(1) 2632.442 2565.916 0.02203281 34(1) 10(1) 2614.215 2548.450 0.06067482 34(1) 11(1) 2611.028 2537.278 0.01606032 34(1) 12(1) 2573.179 2513.157 0.02240374 34(1) 13(1) 2429.990 2365.126 0.04563866 34(1) 14(1) 2372.533 2311.097 0.00096119 34(1) 15(1) 2344.585 2282.364 0.11627724 34(1) 16(1) 2246.121 2197.075 0.01015590 34(1) 17(1) 2177.775 2121.440 0.02227959 34(1) 18(1) 1952.061 1902.195 0.08078811 34(1) 19(1) 1560.707 1523.035 0.24039965 34(1) 20(1) 1512.567 1464.904 11.69108561 34(1) 21(1) 1451.260 1379.640 0.00017324 34(1) 22(1) 1388.026 1328.757 0.00056508 34(1) 23(1) 1232.294 1193.140 0.00019518 34(1) 24(1) 1159.724 1084.356 0.00016511 34(1) 25(1) 4223.252 4058.451 0.01518884 34(1) 26(1) 4219.399 4055.531 0.02748686 34(1) 27(1) 4180.109 4029.209 0.02133635 34(1) 28(1) 4049.761 3867.299 0.08364960 34(1) 29(1) 2637.070 2567.147 0.00387389 34(1) 30(1) 2613.321 2539.268 0.00208839 34(1) 31(1) 2610.385 2533.038 0.06470941 34(1) 32(1) 2573.570 2509.291 0.10134703 34(1) 33(1) 2430.512 2367.242 0.12441091 35(1) 1(1) 4176.765 4015.860 0.00016532 35(1) 2(1) 4136.016 3998.844 0.00122367 35(1) 3(1) 4132.180 3981.630 0.03000817 35(1) 4(1) 4014.353 3842.166 0.00021273 35(1) 5(1) 4003.916 3822.759 0.03407227 35(1) 6(1) 3767.985 3635.655 0.00000002 35(1) 7(1) 3398.365 3272.392 0.00000333 35(1) 8(1) 2589.385 2524.829 0.13953440 35(1) 9(1) 2585.244 2523.350 0.00025337 35(1) 10(1) 2567.017 2506.302 0.00003597 35(1) 11(1) 2563.830 2490.418 0.01647572 35(1) 12(1) 2525.981 2469.798 0.01145725 35(1) 13(1) 2382.792 2319.367 0.04531531 35(1) 14(1) 2325.335 2267.648 0.00121411 35(1) 15(1) 2297.387 2241.900 0.00000369 35(1) 16(1) 2198.923 2155.711 0.00301521 35(1) 17(1) 2130.577 2077.484 0.00677066 35(1) 18(1) 1904.863 1859.940 0.00000068 35(1) 19(1) 1513.509 1481.795 0.68557547 35(1) 20(1) 1465.369 1415.546 1.36653393 35(1) 21(1) 1404.062 1336.126 0.00272957 35(1) 22(1) 1340.827 1285.429 0.03257864 35(1) 23(1) 1185.096 1149.695 0.00000848 35(1) 24(1) 1112.526 1039.910 0.01082424 35(1) 25(1) 4176.054 4014.807 0.00020281 35(1) 26(1) 4172.201 4012.332 0.00164363 35(1) 27(1) 4132.911 3984.138 0.02925356 35(1) 28(1) 4002.563 3825.303 0.03429252 35(1) 29(1) 2589.872 2522.646 0.13060613 35(1) 30(1) 2566.123 2496.273 0.07561318 35(1) 31(1) 2563.187 2492.225 0.01677356 35(1) 32(1) 2526.372 2468.798 0.00835466 35(1) 33(1) 2383.314 2322.369 0.04835471 35(1) 34(1) 2200.367 2154.930 0.00520193 36(1) 1(1) 4154.701 3988.250 0.01198800 36(1) 2(1) 4113.952 3971.440 0.03181250 36(1) 3(1) 4110.116 3952.531 0.07234440 36(1) 4(1) 3992.289 3812.783 0.02027546 36(1) 5(1) 3981.853 3793.258 0.09841102 36(1) 6(1) 3745.921 3605.930 0.00000257 36(1) 7(1) 3376.301 3240.838 0.00123381 36(1) 8(1) 2567.321 2494.538 0.08232064 36(1) 9(1) 2563.180 2496.766 0.00930451 36(1) 10(1) 2544.953 2476.163 0.01558999 36(1) 11(1) 2541.767 2464.232 0.00193104 36(1) 12(1) 2503.917 2439.637 0.00160771 36(1) 13(1) 2360.729 2288.002 0.07503351 36(1) 14(1) 2303.271 2238.052 0.00016656 36(1) 15(1) 2275.323 2210.677 0.08319852 36(1) 16(1) 2176.859 2124.925 0.02044738 36(1) 17(1) 2108.513 2046.537 0.15174117 36(1) 18(1) 1882.799 1826.882 0.48966116 36(1) 19(1) 1491.445 1449.682 0.12110496 36(1) 20(1) 1443.305 1389.554 0.41163981 36(1) 21(1) 1381.998 1306.982 0.00044675 36(1) 22(1) 1318.764 1255.012 0.21248030 36(1) 23(1) 1163.032 1120.151 0.00269324 36(1) 24(1) 1090.462 1011.102 0.00033001 36(1) 25(1) 4153.990 3986.254 0.01760073 36(1) 26(1) 4150.137 3983.521 0.05239373 36(1) 27(1) 4110.847 3956.831 0.14882505 36(1) 28(1) 3980.499 3796.242 0.57101854 36(1) 29(1) 2567.808 2493.943 0.08335167 36(1) 30(1) 2544.059 2466.942 0.02688160 36(1) 31(1) 2541.123 2466.106 0.03865479 36(1) 32(1) 2504.308 2437.819 0.00604209 36(1) 33(1) 2361.250 2288.705 0.36312911 36(1) 34(1) 2178.303 2122.608 0.20309149 36(1) 35(1) 2131.105 2080.187 0.00626256 37(1) 1(1) 3666.061 3462.353 0.00001885 37(1) 2(1) 3625.312 3445.895 0.00088141 37(1) 3(1) 3621.476 3428.450 0.00110495 37(1) 4(1) 3503.649 3281.842 0.00964955 37(1) 5(1) 3493.212 3262.037 0.00096430 37(1) 6(1) 3257.281 3083.906 0.00043909 37(1) 7(1) 2887.661 2860.237 0.07597682 37(1) 8(1) 2078.681 1973.483 0.00000473 37(1) 9(1) 2074.540 1972.115 0.00010980 37(1) 10(1) 2056.313 1957.670 0.00252782 37(1) 11(1) 2053.127 1942.201 0.00005305 37(1) 12(1) 2015.277 1918.792 0.00005402 37(1) 13(1) 1872.088 1770.190 0.00008399 37(1) 14(1) 1814.631 1712.881 0.03483946 37(1) 15(1) 1786.683 1687.010 0.00024864 37(1) 16(1) 1688.219 1603.937 0.00004842 37(1) 17(1) 1619.873 1527.397 0.00491320 37(1) 18(1) 1394.159 1308.988 0.01168518 37(1) 19(1) 1002.805 925.753 0.00417018 37(1) 20(1) 954.665 860.357 0.00032738 37(1) 21(1) 893.358 751.646 0.00168666 37(1) 22(1) 830.124 735.042 0.00010498 37(1) 23(1) 674.392 588.677 0.04066059 37(1) 24(1) 601.822 480.634 0.03391011 37(1) 25(1) 3665.350 3461.348 0.00074275 37(1) 26(1) 3661.497 3458.531 0.00417653 37(1) 27(1) 3622.207 3430.737 0.00488113 37(1) 28(1) 3491.859 3264.327 0.00061637 37(1) 29(1) 2079.168 1972.460 0.02131096 37(1) 30(1) 2055.419 1946.820 0.00016317 37(1) 31(1) 2052.483 1943.574 0.01543311 37(1) 32(1) 2015.668 1917.635 0.00572082 37(1) 33(1) 1872.610 1773.024 0.58862531 37(1) 34(1) 1689.663 1601.875 0.90305533 37(1) 35(1) 1642.465 1558.737 0.00065801 37(1) 36(1) 1620.401 1529.651 0.11644732 38(1) 1(1) 3533.827 3385.156 0.02889490 38(1) 2(1) 3493.079 3369.192 0.00367046 38(1) 3(1) 3489.242 3351.781 0.00310930 38(1) 4(1) 3371.416 3210.031 0.00147168 38(1) 5(1) 3360.979 3190.611 0.01732692 38(1) 6(1) 3125.047 3003.354 0.00001393 38(1) 7(1) 2755.428 2640.175 0.00187660 38(1) 8(1) 1946.447 1893.892 0.00039008 38(1) 9(1) 1942.306 1894.458 0.02040400 38(1) 10(1) 1924.079 1875.625 0.01828833 38(1) 11(1) 1920.893 1859.493 0.00977621 38(1) 12(1) 1883.044 1838.718 0.00234276 38(1) 13(1) 1739.855 1688.460 0.01992281 38(1) 14(1) 1682.397 1635.415 0.00116095 38(1) 15(1) 1654.450 1609.256 0.00548280 38(1) 16(1) 1555.985 1524.839 0.28538413 38(1) 17(1) 1487.640 1445.487 0.09528737 38(1) 18(1) 1261.925 1226.342 0.00287244 38(1) 19(1) 870.571 846.603 0.00972154 38(1) 20(1) 822.431 785.901 0.00819888 38(1) 21(1) 761.124 704.488 0.00002760 38(1) 22(1) 697.890 649.464 0.00007223 38(1) 23(1) 542.159 516.937 0.01583312 38(1) 24(1) 469.588 407.854 0.00041388 38(1) 25(1) 3533.116 3384.365 0.01824705 38(1) 26(1) 3529.263 3381.201 0.24058436 38(1) 27(1) 3489.973 3353.870 0.00486087 38(1) 28(1) 3359.625 3192.661 0.01875734 38(1) 29(1) 1946.934 1891.149 0.00512504 38(1) 30(1) 1923.186 1866.086 0.00036472 38(1) 31(1) 1920.249 1864.005 0.01211109 38(1) 32(1) 1883.434 1837.492 0.00311529 38(1) 33(1) 1740.376 1691.887 0.07860087 38(1) 34(1) 1557.429 1523.147 0.23158176 38(1) 35(1) 1510.231 1481.479 3.70607472 38(1) 36(1) 1488.167 1442.281 6.32365694 38(1) 37(1) 999.527 925.902 1.00626294 39(1) 1(1) 3365.059 3206.750 0.01281457 39(1) 2(1) 3324.311 3190.372 0.05532159 39(1) 3(1) 3320.474 3172.271 0.11967412 39(1) 4(1) 3202.648 3033.363 0.15413011 39(1) 5(1) 3192.211 3014.004 0.20079922 39(1) 6(1) 2956.279 2826.029 0.00000497 39(1) 7(1) 2586.660 2458.529 0.01343765 39(1) 8(1) 1777.679 1715.750 0.00132482 39(1) 9(1) 1773.538 1714.481 0.06878181 39(1) 10(1) 1755.311 1699.628 0.00061309 39(1) 11(1) 1752.125 1685.159 0.01255784 39(1) 12(1) 1714.276 1662.001 0.00685961 39(1) 13(1) 1571.087 1513.119 0.07116276 39(1) 14(1) 1513.629 1458.578 0.00670579 39(1) 15(1) 1485.682 1428.801 0.33851210 39(1) 16(1) 1387.217 1346.813 0.00003062 39(1) 17(1) 1318.872 1269.640 0.19041816 39(1) 18(1) 1093.157 1049.878 0.12957948 39(1) 19(1) 701.803 666.234 0.00005354 39(1) 20(1) 653.663 605.971 0.00269677 39(1) 21(1) 592.356 529.184 0.00315002 39(1) 22(1) 529.122 469.616 0.00857944 39(1) 23(1) 373.391 339.824 0.00064942 39(1) 24(1) 300.820 233.739 0.00061452 39(1) 25(1) 3364.348 3205.222 0.14533023 39(1) 26(1) 3360.495 3202.275 0.03556715 39(1) 27(1) 3321.205 3175.754 0.11055337 39(1) 28(1) 3190.857 3016.062 0.26648956 39(1) 29(1) 1778.166 1714.159 0.06978461 39(1) 30(1) 1754.418 1688.777 0.00030524 39(1) 31(1) 1751.481 1687.126 0.01689897 39(1) 32(1) 1714.666 1661.050 0.01503995 39(1) 33(1) 1571.608 1514.859 0.08734215 39(1) 34(1) 1388.661 1345.160 0.00118511 39(1) 35(1) 1341.463 1303.133 0.02974380 39(1) 36(1) 1319.399 1272.501 0.35265622 39(1) 37(1) 830.759 751.845 0.00586717 39(1) 38(1) 698.526 666.693 0.06519881 40(1) 1(1) 3341.015 3182.939 0.04971970 40(1) 2(1) 3300.267 3166.531 0.00319546 40(1) 3(1) 3296.430 3149.470 0.13247370 40(1) 4(1) 3178.604 3010.246 0.00236240 40(1) 5(1) 3168.167 2991.064 0.24558035 40(1) 6(1) 2932.236 2802.585 0.00001445 40(1) 7(1) 2562.616 2433.747 0.00008386 40(1) 8(1) 1753.635 1690.993 0.00080307 40(1) 9(1) 1749.494 1690.693 0.00020438 40(1) 10(1) 1731.268 1674.822 0.00002986 40(1) 11(1) 1728.081 1662.547 0.04345411 40(1) 12(1) 1690.232 1638.163 0.00478349 40(1) 13(1) 1547.043 1488.686 0.07906605 40(1) 14(1) 1489.586 1435.146 0.08316734 40(1) 15(1) 1461.638 1406.511 0.00006428 40(1) 16(1) 1363.173 1322.022 0.02367441 40(1) 17(1) 1294.828 1242.455 2.34958922 40(1) 18(1) 1069.114 1026.698 0.00001991 40(1) 19(1) 677.759 641.950 0.00000685 40(1) 20(1) 629.620 584.103 0.00006412 40(1) 21(1) 568.313 504.743 0.00004602 40(1) 22(1) 505.078 446.250 0.00721380 40(1) 23(1) 349.347 316.588 0.00000053 40(1) 24(1) 276.776 210.510 0.00000430 40(1) 25(1) 3340.304 3181.812 0.06139098 40(1) 26(1) 3336.451 3179.112 0.22694076 40(1) 27(1) 3297.162 3152.239 0.11190286 40(1) 28(1) 3166.814 2993.689 0.22087452 40(1) 29(1) 1754.123 1690.216 0.00087904 40(1) 30(1) 1730.374 1665.053 0.00158460 40(1) 31(1) 1727.438 1663.932 0.03969805 40(1) 32(1) 1690.622 1637.164 0.00680378 40(1) 33(1) 1547.565 1494.562 0.06765858 40(1) 34(1) 1364.618 1321.239 0.02405876 40(1) 35(1) 1317.420 1279.949 0.10299055 40(1) 36(1) 1295.356 1246.738 0.51571044 40(1) 37(1) 806.716 729.484 0.00148495 40(1) 38(1) 674.482 642.539 0.00003119 40(1) 39(1) 505.714 464.657 0.01855575 41(1) 1(1) 3138.706 2558.029 0.00152519 41(1) 2(1) 3097.957 2541.370 2.70821578 41(1) 3(1) 3094.121 2522.289 2.30609994 41(1) 4(1) 2976.294 2382.412 0.53742244 41(1) 5(1) 2965.858 2362.644 0.02372152 41(1) 6(1) 2729.926 2170.730 0.08967806 41(1) 7(1) 2360.306 1819.344 0.00126725 41(1) 8(1) 1551.326 1066.216 0.00161595 41(1) 9(1) 1547.185 1066.169 0.09947363 41(1) 10(1) 1528.958 1049.726 0.00385428 41(1) 11(1) 1525.772 1035.559 0.01522380 41(1) 12(1) 1487.922 1012.297 0.22925527 41(1) 13(1) 1344.734 862.966 0.00210563 41(1) 14(1) 1287.276 807.876 0.53443818 41(1) 15(1) 1259.328 781.746 0.05284056 41(1) 16(1) 1160.864 696.177 0.00022973 41(1) 17(1) 1092.518 618.909 0.00002545 41(1) 18(1) 866.804 401.226 0.01832157 41(1) 19(1) 475.450 17.550 0.00034081 41(1) 20(1) 427.310 -42.452 0.00221607 41(1) 21(1) 366.003 -136.151 0.11658261 41(1) 22(1) 302.769 -180.911 0.00034433 41(1) 23(1) 147.037 -309.834 0.00553234 41(1) 24(1) 74.467 -437.222 0.04683110 41(1) 25(1) 3137.995 2556.943 0.12701908 41(1) 26(1) 3134.142 2554.447 0.01066713 41(1) 27(1) 3094.852 2526.960 0.22945960 41(1) 28(1) 2964.504 2365.941 0.00054435 41(1) 29(1) 1551.813 1065.052 0.07189736 41(1) 30(1) 1528.064 1038.764 0.01237824 41(1) 31(1) 1525.128 1037.510 0.04955827 41(1) 32(1) 1488.313 1011.001 0.38781389 41(1) 33(1) 1345.255 866.074 0.04222667 41(1) 34(1) 1162.308 694.817 0.06677728 41(1) 35(1) 1115.110 651.458 0.00032653 41(1) 36(1) 1093.046 622.144 0.10377677 41(1) 37(1) 604.406 103.714 0.17182958 41(1) 38(1) 472.173 19.981 0.00042328 41(1) 39(1) 303.405 -157.393 0.00790822 41(1) 40(1) 279.361 -181.021 0.00108922 42(1) 1(1) 3120.394 1669.175 0.01683622 42(1) 2(1) 3079.646 1652.322 0.53492387 42(1) 3(1) 3075.809 1635.360 0.06514472 42(1) 4(1) 2957.983 1494.590 0.41910166 42(1) 5(1) 2947.546 1473.928 0.03023837 42(1) 6(1) 2711.615 1270.729 0.12715521 42(1) 7(1) 2341.995 927.774 0.41549086 42(1) 8(1) 1533.014 178.703 0.00152886 42(1) 9(1) 1528.873 180.051 0.02757418 42(1) 10(1) 1510.647 160.961 0.19522504 42(1) 11(1) 1507.460 148.702 0.00006972 42(1) 12(1) 1469.611 123.724 0.00000189 42(1) 13(1) 1326.422 -23.085 0.00006465 42(1) 14(1) 1268.965 -76.864 0.06513863 42(1) 15(1) 1241.017 -106.596 0.00875214 42(1) 16(1) 1142.552 -189.459 0.00084389 42(1) 17(1) 1074.207 -269.732 0.00000024 42(1) 18(1) 848.493 -487.884 0.00730385 42(1) 19(1) 457.138 -871.490 0.10462168 42(1) 20(1) 408.999 -943.153 0.00132453 42(1) 21(1) 347.692 -1036.408 4.44274218 42(1) 22(1) 284.457 -1081.892 0.03308058 42(1) 23(1) 128.726 -1199.540 0.19126639 42(1) 24(1) 56.155 -1372.631 0.29700107 42(1) 25(1) 3119.683 1668.462 0.12414499 42(1) 26(1) 3115.830 1665.527 0.03342386 42(1) 27(1) 3076.541 1637.579 0.02732099 42(1) 28(1) 2946.193 1478.316 0.23398946 42(1) 29(1) 1533.502 177.632 0.00607267 42(1) 30(1) 1509.753 149.594 0.00075368 42(1) 31(1) 1506.817 150.155 0.00622262 42(1) 32(1) 1470.001 121.037 0.00085645 42(1) 33(1) 1326.944 -19.970 0.00327543 42(1) 34(1) 1143.997 -192.326 0.01185321 42(1) 35(1) 1096.798 -238.623 0.00002834 42(1) 36(1) 1074.735 -265.779 0.05539000 42(1) 37(1) 586.095 -787.967 4.73575175 42(1) 38(1) 453.861 -866.135 0.75191873 42(1) 39(1) 285.093 -1052.904 0.01093778 42(1) 40(1) 261.049 -1079.681 0.00228855 42(1) 41(1) 58.740 -2326.267 80.16939278 Units: Transition energies (E) in cm^-1 Dipole strengths (DS) in 10^-40 esu^2.cm^2 Fundamental Bands ----------------- Mode(n) E(harm) E(anharm) DS(harm) DS(anharm) 1(1) 3100.180 2961.398 39.50860233 46.57836688 2(1) 3059.432 2957.833 39.07508349 28.66509680 3(1) 3055.595 2933.580 27.14660892 12.21654360 4(1) 2937.769 2787.388 251.52188980 81.53211220 5(1) 2927.332 2726.004 57.83659551 91.67133504 6(1) 2691.401 2579.810 2.30774824 4.32741277 7(1) 2321.781 2215.944 1895.84561727 981.62249832 8(1) 1512.800 1470.174 33.14312226 22.56363159 9(1) 1508.659 1469.504 59.87231660 39.54402757 10(1) 1490.433 1456.791 3.69050226 4.09300198 11(1) 1487.246 1436.436 8.38147266 7.10607073 12(1) 1449.397 1412.377 0.11927116 0.46321974 13(1) 1306.208 1269.368 25.01383574 20.60788450 14(1) 1248.750 1211.808 24.62518090 13.79431163 15(1) 1220.803 1186.900 73.31410629 73.37178054 16(1) 1122.338 1099.855 19.95886741 28.21024534 17(1) 1053.993 1023.469 86.23126035 90.31099443 18(1) 828.278 805.346 254.41601750 286.44029700 19(1) 436.924 422.862 0.15352678 0.04847628 20(1) 388.785 366.719 383.73454886 546.08956143 21(1) 327.477 312.304 142.67720767 10.33503025 22(1) 264.243 193.161 5.94150974 29.69280741 23(1) 108.512 94.086 286.07782909 295.50380828 24(1) 35.941 -14.984 77.50349284 283.98846835 25(1) 3099.469 2979.434 37.38879129 16.25106152 26(1) 3095.616 2938.454 0.62751662 19.15798233 27(1) 3056.326 2946.675 22.42810207 32.47018853 28(1) 2925.978 2754.727 56.12393793 36.63213871 29(1) 1513.288 1469.205 36.01718074 7.22455774 30(1) 1489.539 1447.610 0.01814329 23.68902875 31(1) 1486.602 1438.090 8.52587611 2.73581063 32(1) 1449.787 1414.701 0.10780400 0.21229070 33(1) 1306.729 1270.618 27.38576668 14.56194665 34(1) 1123.782 1099.078 17.39838837 24.97236412 35(1) 1076.584 1055.851 0.00248116 1.46880797 36(1) 1054.521 1026.128 83.33355352 87.01978064 37(1) 565.881 503.115 9.08846164 23.95419486 38(1) 433.647 423.455 0.59773908 0.33921979 39(1) 264.879 247.757 8.31210578 6.82946051 40(1) 240.835 221.053 0.02857172 0.27599681 41(1) 38.526 -403.577 559.01298494 542948.91733558 42(1) 20.214 -1292.646 993.81292681 *************** Overtones --------- Mode(n) E(harm) E(anharm) DS(anharm) 1(2) 6200.360 5912.804 0.02876970 2(2) 6118.863 5902.456 0.09064714 3(2) 6111.191 5824.137 0.13478551 4(2) 5875.538 5561.567 0.17065932 5(2) 5854.664 5421.217 0.27701798 6(2) 5382.801 5066.784 0.08897785 7(2) 4643.561 4176.763 1.86838953 8(2) 3025.601 2938.706 15.78787559 9(2) 3017.318 2932.450 9.24270285 10(2) 2980.865 2907.245 41.94168913 11(2) 2974.492 2871.895 13.09483847 12(2) 2898.793 2829.647 2.34111472 13(2) 2612.416 2529.265 0.27977327 14(2) 2497.501 2419.297 61.16377358 15(2) 2441.606 2370.615 0.04173648 16(2) 2244.677 2196.976 1.29039202 17(2) 2107.986 2041.662 0.50205610 18(2) 1656.557 1607.501 1.30717202 19(2) 873.848 844.527 1.24777508 20(2) 777.569 717.315 8.68099366 21(2) 654.955 536.207 69.40884443 22(2) 528.486 450.741 4.88368484 23(2) 217.023 183.236 4.25473473 24(2) 71.883 -36.688 9.85176884 25(2) 6198.939 5918.551 0.00158738 26(2) 6191.233 5767.113 0.02986618 27(2) 6112.653 5877.080 0.00876625 28(2) 5851.957 5503.643 0.02863412 29(2) 3026.575 2936.810 16.38872488 30(2) 2979.078 2884.535 2.82174505 31(2) 2973.205 2874.783 3.24582934 32(2) 2899.574 2841.383 84.44078923 33(2) 2613.459 2535.561 0.29953368 34(2) 2247.565 2195.333 0.70969449 35(2) 2153.169 2110.663 0.00479641 36(2) 2109.041 2047.066 0.58662549 37(2) 1131.761 911.275 202.03668560 38(2) 867.294 846.267 1.76945411 39(2) 529.758 487.632 5.41950381 40(2) 481.670 447.403 2.25636599 41(2) 77.051 -912.085 26.14704514 42(2) 40.428 -3521.921 192.60203656 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) DS(anharm) 2(1) 1(1) 6159.612 5860.124 0.13456544 3(1) 1(1) 6155.775 5878.030 0.03812839 3(1) 2(1) 6115.027 5847.403 0.05330371 4(1) 1(1) 6037.949 5748.271 0.03372559 4(1) 2(1) 5997.200 5728.008 0.06690360 4(1) 3(1) 5993.364 5707.419 0.07079064 5(1) 1(1) 6027.512 5728.246 0.00444848 5(1) 2(1) 5986.764 5708.275 0.05195089 5(1) 3(1) 5982.927 5685.070 0.11706237 5(1) 4(1) 5865.101 5462.744 0.01083375 6(1) 1(1) 5791.581 5541.287 0.00031395 6(1) 2(1) 5750.832 5525.075 0.00029701 6(1) 3(1) 5746.996 5507.503 0.00047522 6(1) 4(1) 5629.169 5365.676 0.00077537 6(1) 5(1) 5618.733 5346.106 0.00011375 7(1) 1(1) 5421.961 5180.984 0.03059157 7(1) 2(1) 5381.212 5165.105 0.28655718 7(1) 3(1) 5377.376 5147.749 0.02223619 7(1) 4(1) 5259.549 5012.704 0.00869364 7(1) 5(1) 5249.113 4993.979 0.09262197 7(1) 6(1) 5013.181 4793.159 0.11735695 8(1) 1(1) 4612.980 4429.337 0.11842316 8(1) 2(1) 4572.232 4413.707 0.14306200 8(1) 3(1) 4568.396 4397.590 0.02444460 8(1) 4(1) 4450.569 4246.972 0.00088164 8(1) 5(1) 4440.132 4230.116 0.04901905 8(1) 6(1) 4204.201 4049.973 0.00042837 8(1) 7(1) 3834.581 3685.895 0.00632789 9(1) 1(1) 4608.839 4425.743 0.01383373 9(1) 2(1) 4568.091 4421.259 0.00719394 9(1) 3(1) 4564.254 4390.443 0.01949737 9(1) 4(1) 4446.428 4249.923 0.18987535 9(1) 5(1) 4435.991 4229.377 0.00776292 9(1) 6(1) 4200.060 4049.356 0.00010020 9(1) 7(1) 3830.440 3686.365 0.01067822 9(1) 8(1) 3021.460 2937.700 0.18647542 10(1) 1(1) 4590.613 4413.979 0.07483183 10(1) 2(1) 4549.864 4408.028 0.08511416 10(1) 3(1) 4546.028 4385.893 0.06083493 10(1) 4(1) 4428.201 4233.962 0.05137710 10(1) 5(1) 4417.764 4215.138 0.05039525 10(1) 6(1) 4181.833 4033.151 0.00099584 10(1) 7(1) 3812.213 3668.350 0.19392345 10(1) 8(1) 3003.233 2920.897 0.94543843 10(1) 9(1) 2999.092 2921.195 1.02924626 11(1) 1(1) 4587.426 4397.981 0.02225474 11(1) 2(1) 4546.678 4385.817 0.00081246 11(1) 3(1) 4542.841 4362.025 0.03920070 11(1) 4(1) 4425.015 4219.952 0.00910578 11(1) 5(1) 4414.578 4197.397 0.67566059 11(1) 6(1) 4178.647 4019.387 0.00166107 11(1) 7(1) 3809.027 3656.221 0.00634829 11(1) 8(1) 3000.046 2908.604 0.26127593 11(1) 9(1) 2995.905 2889.039 6.69818256 11(1) 10(1) 2977.679 2891.286 2.11110130 12(1) 1(1) 4549.577 4376.012 0.05907186 12(1) 2(1) 4508.828 4362.236 0.02322326 12(1) 3(1) 4504.992 4348.372 0.23711383 12(1) 4(1) 4387.165 4195.894 0.05079498 12(1) 5(1) 4376.729 4172.406 0.49869489 12(1) 6(1) 4140.797 3995.496 0.00082281 12(1) 7(1) 3771.177 3631.854 0.01088952 12(1) 8(1) 2962.197 2884.750 0.43247263 12(1) 9(1) 2958.056 2885.472 4.95232954 12(1) 10(1) 2939.829 2870.868 8.29748657 12(1) 11(1) 2936.643 2855.711 20.72990478 13(1) 1(1) 4406.388 4228.011 0.09453738 13(1) 2(1) 4365.640 4210.877 0.31548606 13(1) 3(1) 4361.803 4195.378 0.04731073 13(1) 4(1) 4243.977 4055.174 0.20359629 13(1) 5(1) 4233.540 4036.064 0.36119313 13(1) 6(1) 3997.609 3847.166 0.01040941 13(1) 7(1) 3627.989 3483.945 0.01700238 13(1) 8(1) 2819.008 2732.055 3.79305013 13(1) 9(1) 2814.867 2734.899 0.00828352 13(1) 10(1) 2796.640 2717.028 0.01979405 13(1) 11(1) 2793.454 2705.329 0.04148816 13(1) 12(1) 2755.605 2680.216 0.01582861 14(1) 1(1) 4348.931 4172.913 0.00218177 14(1) 2(1) 4308.182 4156.654 0.00201044 14(1) 3(1) 4304.346 4139.197 0.00546542 14(1) 4(1) 4186.519 3996.555 0.00607479 14(1) 5(1) 4176.082 3977.000 0.00867299 14(1) 6(1) 3940.151 3777.445 0.91522044 14(1) 7(1) 3570.531 3415.451 0.62557011 14(1) 8(1) 2761.551 2681.937 0.01138617 14(1) 9(1) 2757.410 2681.122 0.00092435 14(1) 10(1) 2739.183 2664.283 0.00108654 14(1) 11(1) 2735.997 2651.301 0.01419281 14(1) 12(1) 2698.147 2627.481 0.01653091 14(1) 13(1) 2554.958 2478.929 1.00443952 15(1) 1(1) 4320.983 4146.461 0.05032673 15(1) 2(1) 4280.234 4131.795 0.00642645 15(1) 3(1) 4276.398 4114.267 0.03823054 15(1) 4(1) 4158.572 3968.519 0.84963040 15(1) 5(1) 4148.135 3949.723 0.02675006 15(1) 6(1) 3912.203 3766.062 0.00001427 15(1) 7(1) 3542.584 3405.709 0.00828330 15(1) 8(1) 2733.603 2653.777 0.00093865 15(1) 9(1) 2729.462 2651.976 0.19340886 15(1) 10(1) 2711.235 2636.614 0.46464714 15(1) 11(1) 2708.049 2622.925 0.01096380 15(1) 12(1) 2670.200 2598.786 0.18086637 15(1) 13(1) 2527.011 2452.259 0.30501303 15(1) 14(1) 2469.553 2397.663 0.04184618 16(1) 1(1) 4222.519 4060.590 0.01025385 16(1) 2(1) 4181.770 4044.960 0.01293277 16(1) 3(1) 4177.934 4027.623 0.02108190 16(1) 4(1) 4060.107 3884.965 0.04108025 16(1) 5(1) 4049.670 3865.691 0.07104680 16(1) 6(1) 3813.739 3679.577 0.00429614 16(1) 7(1) 3444.119 3314.365 0.03411657 16(1) 8(1) 2635.139 2568.153 0.00460301 16(1) 9(1) 2630.998 2566.629 0.04282281 16(1) 10(1) 2612.771 2549.570 0.08778481 16(1) 11(1) 2609.584 2532.221 0.09028200 16(1) 12(1) 2571.735 2510.757 0.14274198 16(1) 13(1) 2428.546 2364.847 0.15247038 16(1) 14(1) 2371.089 2311.848 0.03149112 16(1) 15(1) 2343.141 2283.223 0.19691387 17(1) 1(1) 4154.173 3984.324 0.01158276 17(1) 2(1) 4113.424 3968.221 0.01034522 17(1) 3(1) 4109.588 3952.101 0.14781490 17(1) 4(1) 3991.762 3810.290 0.04445503 17(1) 5(1) 3981.325 3791.069 0.57552164 17(1) 6(1) 3745.393 3603.259 0.00040846 17(1) 7(1) 3375.773 3237.910 0.00352563 17(1) 8(1) 2566.793 2492.037 0.12819044 17(1) 9(1) 2562.652 2494.317 0.02102290 17(1) 10(1) 2544.425 2473.643 0.01423355 17(1) 11(1) 2541.239 2462.074 0.05457726 17(1) 12(1) 2503.389 2436.172 0.00817593 17(1) 13(1) 2360.201 2282.866 0.65292140 17(1) 14(1) 2302.743 2235.244 1.48092996 17(1) 15(1) 2274.796 2207.994 0.14085089 17(1) 16(1) 2176.331 2120.741 0.22198491 18(1) 1(1) 3928.459 3767.240 0.03024916 18(1) 2(1) 3887.710 3750.800 0.05700988 18(1) 3(1) 3883.874 3733.364 0.02527047 18(1) 4(1) 3766.047 3592.747 0.18431070 18(1) 5(1) 3755.610 3573.056 0.10398841 18(1) 6(1) 3519.679 3385.172 0.00399475 18(1) 7(1) 3150.059 3019.289 0.21139712 18(1) 8(1) 2341.079 2274.624 0.05594870 18(1) 9(1) 2336.938 2273.716 2.74406378 18(1) 10(1) 2318.711 2254.998 290.17892073 18(1) 11(1) 2315.525 2244.306 0.00578360 18(1) 12(1) 2277.675 2219.139 0.09223925 18(1) 13(1) 2134.486 2068.878 1.41448027 18(1) 14(1) 2077.029 2017.612 0.03794007 18(1) 15(1) 2049.081 1989.132 2.96093340 18(1) 16(1) 1950.617 1902.981 0.16982195 18(1) 17(1) 1882.271 1824.120 1.09258672 19(1) 1(1) 3537.104 3384.625 0.04104739 19(1) 2(1) 3496.356 3368.608 0.00172833 19(1) 3(1) 3492.519 3350.617 0.00524352 19(1) 4(1) 3374.693 3209.119 0.00170128 19(1) 5(1) 3364.256 3189.439 0.01994215 19(1) 6(1) 3128.325 3002.527 0.00025758 19(1) 7(1) 2758.705 2640.030 0.00543842 19(1) 8(1) 1949.725 1891.349 0.02408587 19(1) 9(1) 1945.583 1893.814 0.03864278 19(1) 10(1) 1927.357 1874.843 0.04161690 19(1) 11(1) 1924.170 1861.884 0.02937651 19(1) 12(1) 1886.321 1837.734 0.00461784 19(1) 13(1) 1743.132 1687.819 0.03982089 19(1) 14(1) 1685.675 1633.918 2.44259235 19(1) 15(1) 1657.727 1608.464 0.00950087 19(1) 16(1) 1559.263 1523.112 0.61921100 19(1) 17(1) 1490.917 1446.876 1.79980181 19(1) 18(1) 1265.203 1225.620 0.02482721 20(1) 1(1) 3488.965 3322.880 0.00004807 20(1) 2(1) 3448.216 3306.477 0.08395340 20(1) 3(1) 3444.380 3289.018 0.04801558 20(1) 4(1) 3326.553 3148.371 0.12938956 20(1) 5(1) 3316.116 3128.645 0.62550794 20(1) 6(1) 3080.185 2942.745 0.00674688 20(1) 7(1) 2710.565 2586.409 0.14373641 20(1) 8(1) 1901.585 1834.118 0.01825710 20(1) 9(1) 1897.444 1830.244 0.00225916 20(1) 10(1) 1879.217 1817.262 0.00945765 20(1) 11(1) 1876.031 1798.280 0.00343939 20(1) 12(1) 1838.181 1778.981 0.13855025 20(1) 13(1) 1694.992 1630.842 0.41156045 20(1) 14(1) 1637.535 1574.018 0.00078527 20(1) 15(1) 1609.587 1547.535 0.73266127 20(1) 16(1) 1511.123 1466.672 1.86277292 20(1) 17(1) 1442.777 1386.837 1.22099025 20(1) 18(1) 1217.063 1170.747 1.28635114 20(1) 19(1) 825.709 785.317 0.06868967 21(1) 1(1) 3427.658 3240.979 0.00037457 21(1) 2(1) 3386.909 3224.678 0.00049094 21(1) 3(1) 3383.073 3207.103 0.00361057 21(1) 4(1) 3265.246 3062.758 0.00465469 21(1) 5(1) 3254.809 3042.864 0.00599864 21(1) 6(1) 3018.878 2858.838 0.03209503 21(1) 7(1) 2649.258 2584.182 0.60484826 21(1) 8(1) 1840.278 1750.812 0.01331818 21(1) 9(1) 1836.137 1749.873 0.01571815 21(1) 10(1) 1817.910 1733.660 0.07559141 21(1) 11(1) 1814.724 1720.071 0.04672237 21(1) 12(1) 1776.874 1695.881 0.04373977 21(1) 13(1) 1633.685 1546.733 3.51509035 21(1) 14(1) 1576.228 1457.275 131.66759349 21(1) 15(1) 1548.280 1465.683 0.07482663 21(1) 16(1) 1449.816 1381.733 0.07085387 21(1) 17(1) 1381.470 1304.055 0.04954047 21(1) 18(1) 1155.756 1086.056 0.11826029 21(1) 19(1) 764.402 702.303 3.03414488 21(1) 20(1) 716.262 640.628 0.04755882 22(1) 1(1) 3364.423 3189.024 0.17737194 22(1) 2(1) 3323.675 3173.037 0.13201513 22(1) 3(1) 3319.838 3155.821 0.09342103 22(1) 4(1) 3202.012 3015.822 0.13146183 22(1) 5(1) 3191.575 2996.011 0.36396074 22(1) 6(1) 2955.644 2808.448 0.00029075 22(1) 7(1) 2586.024 2440.478 0.01881322 22(1) 8(1) 1777.043 1697.851 0.15361082 22(1) 9(1) 1772.902 1697.497 0.15611070 22(1) 10(1) 1754.676 1682.321 0.00252671 22(1) 11(1) 1751.489 1668.274 0.03923889 22(1) 12(1) 1713.640 1644.600 0.02709346 22(1) 13(1) 1570.451 1494.873 0.18863611 22(1) 14(1) 1512.994 1440.756 0.36926489 22(1) 15(1) 1485.046 1411.360 1.23469355 22(1) 16(1) 1386.581 1328.525 0.00179596 22(1) 17(1) 1318.236 1252.158 1.03823241 22(1) 18(1) 1092.522 1032.268 0.56173748 22(1) 19(1) 701.167 648.466 0.55754218 22(1) 20(1) 653.028 587.556 0.02467304 22(1) 21(1) 591.721 510.106 0.72604609 23(1) 1(1) 3208.692 3055.438 0.00530240 23(1) 2(1) 3167.943 3039.170 0.00096196 23(1) 3(1) 3164.107 3021.469 0.01403969 23(1) 4(1) 3046.280 2879.406 0.02296540 23(1) 5(1) 3035.844 2859.754 0.34539763 23(1) 6(1) 2799.912 2674.125 0.01541399 23(1) 7(1) 2430.292 2316.813 299.46248720 23(1) 8(1) 1621.312 1564.163 0.00828266 23(1) 9(1) 1617.171 1563.784 0.03621063 23(1) 10(1) 1598.944 1547.320 0.86282762 23(1) 11(1) 1595.758 1533.738 0.01068347 23(1) 12(1) 1557.908 1509.788 0.00536603 23(1) 13(1) 1414.720 1361.423 0.00193961 23(1) 14(1) 1357.262 1305.536 0.34895985 23(1) 15(1) 1329.315 1279.912 0.07056093 23(1) 16(1) 1230.850 1193.737 0.15073283 23(1) 17(1) 1162.504 1117.558 0.01082490 23(1) 18(1) 936.790 899.369 0.27689583 23(1) 19(1) 545.436 516.482 0.00621501 23(1) 20(1) 497.296 455.869 2.35391859 23(1) 21(1) 435.989 368.223 3.56557303 23(1) 22(1) 372.755 320.923 0.00357854 24(1) 1(1) 3136.121 2946.782 0.30311345 24(1) 2(1) 3095.373 2929.942 0.03340594 24(1) 3(1) 3091.537 2911.802 0.37782907 24(1) 4(1) 2973.710 2771.123 1.71126543 24(1) 5(1) 2963.273 2751.434 0.00076290 24(1) 6(1) 2727.342 2565.629 0.03460292 24(1) 7(1) 2357.722 2212.611 40.70432470 24(1) 8(1) 1548.742 1455.135 0.41215344 24(1) 9(1) 1544.601 1455.406 0.71250570 24(1) 10(1) 1526.374 1438.458 0.01966381 24(1) 11(1) 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3815.183 3678.919 0.00000515 34(1) 7(1) 3445.563 3315.224 0.01828838 34(1) 8(1) 2636.583 2564.938 0.00226640 34(1) 9(1) 2632.442 2565.916 0.03425586 34(1) 10(1) 2614.215 2548.450 0.09498165 34(1) 11(1) 2611.028 2537.278 0.02525187 34(1) 12(1) 2573.179 2513.157 0.03556382 34(1) 13(1) 2429.990 2365.126 0.07698145 34(1) 14(1) 2372.533 2311.097 0.00165921 34(1) 15(1) 2344.585 2282.364 0.20324378 34(1) 16(1) 2246.121 2197.075 0.01844084 34(1) 17(1) 2177.775 2121.440 0.04189709 34(1) 18(1) 1952.061 1902.195 0.16943366 34(1) 19(1) 1560.707 1523.035 0.62969669 34(1) 20(1) 1512.567 1464.904 31.83853237 34(1) 21(1) 1451.260 1379.640 0.00050094 34(1) 22(1) 1388.026 1328.757 0.00169657 34(1) 23(1) 1232.294 1193.140 0.00065260 34(1) 24(1) 1159.724 1084.356 0.00060744 34(1) 25(1) 4223.252 4058.451 0.01493041 34(1) 26(1) 4219.399 4055.531 0.02703864 34(1) 27(1) 4180.109 4029.209 0.02112554 34(1) 28(1) 4049.761 3867.299 0.08629061 34(1) 29(1) 2637.070 2567.147 0.00602011 34(1) 30(1) 2613.321 2539.268 0.00328104 34(1) 31(1) 2610.385 2533.038 0.10191383 34(1) 32(1) 2573.570 2509.291 0.16112663 34(1) 33(1) 2430.512 2367.242 0.20966370 35(1) 1(1) 4176.765 4015.860 0.00016423 35(1) 2(1) 4136.016 3998.844 0.00122078 35(1) 3(1) 4132.180 3981.630 0.03006672 35(1) 4(1) 4014.353 3842.166 0.00022088 35(1) 5(1) 4003.916 3822.759 0.03555752 35(1) 6(1) 3767.985 3635.655 0.00000002 35(1) 7(1) 3398.365 3272.392 0.00000406 35(1) 8(1) 2589.385 2524.829 0.22047366 35(1) 9(1) 2585.244 2523.350 0.00040057 35(1) 10(1) 2567.017 2506.302 0.00005725 35(1) 11(1) 2563.830 2490.418 0.02639244 35(1) 12(1) 2525.981 2469.798 0.01850659 35(1) 13(1) 2382.792 2319.367 0.07794403 35(1) 14(1) 2325.335 2267.648 0.00213594 35(1) 15(1) 2297.387 2241.900 0.00000656 35(1) 16(1) 2198.923 2155.711 0.00558000 35(1) 17(1) 2130.577 2077.484 0.01300172 35(1) 18(1) 1904.863 1859.940 0.00000145 35(1) 19(1) 1513.509 1481.795 1.84575769 35(1) 20(1) 1465.369 1415.546 3.85126820 35(1) 21(1) 1404.062 1336.126 0.00814994 35(1) 22(1) 1340.827 1285.429 0.10110959 35(1) 23(1) 1185.096 1149.695 0.00002943 35(1) 24(1) 1112.526 1039.910 0.04152493 35(1) 25(1) 4176.054 4014.807 0.00020153 35(1) 26(1) 4172.201 4012.332 0.00163424 35(1) 27(1) 4132.911 3984.138 0.02929219 35(1) 28(1) 4002.563 3825.303 0.03576357 35(1) 29(1) 2589.872 2522.646 0.20654501 35(1) 30(1) 2566.123 2496.273 0.12084056 35(1) 31(1) 2563.187 2492.225 0.02685006 35(1) 32(1) 2526.372 2468.798 0.01350052 35(1) 33(1) 2383.314 2322.369 0.08306439 35(1) 34(1) 2200.367 2154.930 0.00963028 36(1) 1(1) 4154.701 3988.250 0.01199145 36(1) 2(1) 4113.952 3971.440 0.03195635 36(1) 3(1) 4110.116 3952.531 0.07301919 36(1) 4(1) 3992.289 3812.783 0.02121466 36(1) 5(1) 3981.853 3793.258 0.10349962 36(1) 6(1) 3745.921 3605.930 0.00000284 36(1) 7(1) 3376.301 3240.838 0.00151879 36(1) 8(1) 2567.321 2494.538 0.13165156 36(1) 9(1) 2563.180 2496.766 0.01486700 36(1) 10(1) 2544.953 2476.163 0.02511737 36(1) 11(1) 2541.767 2464.232 0.00312619 36(1) 12(1) 2503.917 2439.637 0.00262899 36(1) 13(1) 2360.729 2288.002 0.13082968 36(1) 14(1) 2303.271 2238.052 0.00029691 36(1) 15(1) 2275.323 2210.677 0.15014047 36(1) 16(1) 2176.859 2124.925 0.03838853 36(1) 17(1) 2108.513 2046.537 0.29579532 36(1) 18(1) 1882.799 1826.882 1.06928257 36(1) 19(1) 1491.445 1449.682 0.33327027 36(1) 20(1) 1443.305 1389.554 1.18181493 36(1) 21(1) 1381.998 1306.982 0.00136366 36(1) 22(1) 1318.764 1255.012 0.67542677 36(1) 23(1) 1163.032 1120.151 0.00959192 36(1) 24(1) 1090.462 1011.102 0.00130208 36(1) 25(1) 4153.990 3986.254 0.01761462 36(1) 26(1) 4150.137 3983.521 0.05247103 36(1) 27(1) 4110.847 3956.831 0.15004998 36(1) 28(1) 3980.499 3796.242 0.60007243 36(1) 29(1) 2567.808 2493.943 0.13333224 36(1) 30(1) 2544.059 2466.942 0.04347139 36(1) 31(1) 2541.123 2466.106 0.06253151 36(1) 32(1) 2504.308 2437.819 0.00988766 36(1) 33(1) 2361.250 2288.705 0.63296335 36(1) 34(1) 2178.303 2122.608 0.38170628 36(1) 35(1) 2131.105 2080.187 0.01201039 37(1) 1(1) 3666.061 3462.353 0.00002172 37(1) 2(1) 3625.312 3445.895 0.00102043 37(1) 3(1) 3621.476 3428.450 0.00128574 37(1) 4(1) 3503.649 3281.842 0.01172996 37(1) 5(1) 3493.212 3262.037 0.00117931 37(1) 6(1) 3257.281 3083.906 0.00056802 37(1) 7(1) 2887.661 2860.237 0.10597087 37(1) 8(1) 2078.681 1973.483 0.00000956 37(1) 9(1) 2074.540 1972.115 0.00022212 37(1) 10(1) 2056.313 1957.670 0.00515127 37(1) 11(1) 2053.127 1942.201 0.00010896 37(1) 12(1) 2015.277 1918.792 0.00011232 37(1) 13(1) 1872.088 1770.190 0.00018929 37(1) 14(1) 1814.631 1712.881 0.08114312 37(1) 15(1) 1786.683 1687.010 0.00058799 37(1) 16(1) 1688.219 1603.937 0.00012043 37(1) 17(1) 1619.873 1527.397 0.01283276 37(1) 18(1) 1394.159 1308.988 0.03561288 37(1) 19(1) 1002.805 925.753 0.01797079 37(1) 20(1) 954.665 860.357 0.00151803 37(1) 21(1) 893.358 751.646 0.00895202 37(1) 22(1) 830.124 735.042 0.00056978 37(1) 23(1) 674.392 588.677 0.27555215 37(1) 24(1) 601.822 480.634 0.28146330 37(1) 25(1) 3665.350 3461.348 0.00085606 37(1) 26(1) 3661.497 3458.531 0.00481760 37(1) 27(1) 3622.207 3430.737 0.00567597 37(1) 28(1) 3491.859 3264.327 0.00075328 37(1) 29(1) 2079.168 1972.460 0.04310247 37(1) 30(1) 2055.419 1946.820 0.00033437 37(1) 31(1) 2052.483 1943.574 0.03167815 37(1) 32(1) 2015.668 1917.635 0.01190145 37(1) 33(1) 1872.610 1773.024 1.32443811 37(1) 34(1) 1689.663 1601.875 2.24901903 37(1) 35(1) 1642.465 1558.737 0.00168409 37(1) 36(1) 1620.401 1529.651 0.30369974 38(1) 1(1) 3533.827 3385.156 0.03405257 38(1) 2(1) 3493.079 3369.192 0.00434613 38(1) 3(1) 3489.242 3351.781 0.00370079 38(1) 4(1) 3371.416 3210.031 0.00182899 38(1) 5(1) 3360.979 3190.611 0.02166481 38(1) 6(1) 3125.047 3003.354 0.00001851 38(1) 7(1) 2755.428 2640.175 0.00283561 38(1) 8(1) 1946.447 1893.892 0.00082169 38(1) 9(1) 1942.306 1894.458 0.04296727 38(1) 10(1) 1924.079 1875.625 0.03889873 38(1) 11(1) 1920.893 1859.493 0.02097410 38(1) 12(1) 1883.044 1838.718 0.00508299 38(1) 13(1) 1739.855 1688.460 0.04707248 38(1) 14(1) 1682.397 1635.415 0.00283200 38(1) 15(1) 1654.450 1609.256 0.01359203 38(1) 16(1) 1555.985 1524.839 0.74664356 38(1) 17(1) 1487.640 1445.487 0.26298343 38(1) 18(1) 1261.925 1226.342 0.00934430 38(1) 19(1) 870.571 846.603 0.04581022 38(1) 20(1) 822.431 785.901 0.04161922 38(1) 21(1) 761.124 704.488 0.00015627 38(1) 22(1) 697.890 649.464 0.00044368 38(1) 23(1) 542.159 516.937 0.12219021 38(1) 24(1) 469.588 407.854 0.00404837 38(1) 25(1) 3533.116 3384.365 0.02150913 38(1) 26(1) 3529.263 3381.201 0.28385974 38(1) 27(1) 3489.973 3353.870 0.00578197 38(1) 28(1) 3359.625 3192.661 0.02343829 38(1) 29(1) 1946.934 1891.149 0.01081133 38(1) 30(1) 1923.186 1866.086 0.00077972 38(1) 31(1) 1920.249 1864.005 0.02592051 38(1) 32(1) 1883.434 1837.492 0.00676364 38(1) 33(1) 1740.376 1691.887 0.18533758 38(1) 34(1) 1557.429 1523.147 0.60655473 38(1) 35(1) 1510.231 1481.479 9.97989881 38(1) 36(1) 1488.167 1442.281 17.49144879 38(1) 37(1) 999.527 925.902 4.33564629 39(1) 1(1) 3365.059 3206.750 0.01594213 39(1) 2(1) 3324.311 3190.372 0.06917684 39(1) 3(1) 3320.474 3172.271 0.15050029 39(1) 4(1) 3202.648 3033.363 0.20270785 39(1) 5(1) 3192.211 3014.004 0.26578203 39(1) 6(1) 2956.279 2826.029 0.00000702 39(1) 7(1) 2586.660 2458.529 0.02180497 39(1) 8(1) 1777.679 1715.750 0.00308042 39(1) 9(1) 1773.538 1714.481 0.16004734 39(1) 10(1) 1755.311 1699.628 0.00143906 39(1) 11(1) 1752.125 1685.159 0.02972908 39(1) 12(1) 1714.276 1662.001 0.01646552 39(1) 13(1) 1571.087 1513.119 0.18762347 39(1) 14(1) 1513.629 1458.578 0.01834120 39(1) 15(1) 1485.682 1428.801 0.94517009 39(1) 16(1) 1387.217 1346.813 0.00009071 39(1) 17(1) 1318.872 1269.640 0.59832206 39(1) 18(1) 1093.157 1049.878 0.49238500 39(1) 19(1) 701.803 666.234 0.00032062 39(1) 20(1) 653.663 605.971 0.01775412 39(1) 21(1) 592.356 529.184 0.02374731 39(1) 22(1) 529.122 469.616 0.07288243 39(1) 23(1) 373.391 339.824 0.00762390 39(1) 24(1) 300.820 233.739 0.01048845 39(1) 25(1) 3364.348 3205.222 0.18088612 39(1) 26(1) 3360.495 3202.275 0.04430960 39(1) 27(1) 3321.205 3175.754 0.13887771 39(1) 28(1) 3190.857 3016.062 0.35249040 39(1) 29(1) 1778.166 1714.159 0.16241116 39(1) 30(1) 1754.418 1688.777 0.00072108 39(1) 31(1) 1751.481 1687.126 0.03995952 39(1) 32(1) 1714.666 1661.050 0.03612193 39(1) 33(1) 1571.608 1514.859 0.23001658 39(1) 34(1) 1388.661 1345.160 0.00351473 39(1) 35(1) 1341.463 1303.133 0.09105734 39(1) 36(1) 1319.399 1272.501 1.10560697 39(1) 37(1) 830.759 751.845 0.03113205 39(1) 38(1) 698.526 666.693 0.39014061 40(1) 1(1) 3341.015 3182.939 0.06231715 40(1) 2(1) 3300.267 3166.531 0.00402584 40(1) 3(1) 3296.430 3149.470 0.16780294 40(1) 4(1) 3178.604 3010.246 0.00313083 40(1) 5(1) 3168.167 2991.064 0.32754832 40(1) 6(1) 2932.236 2802.585 0.00002056 40(1) 7(1) 2562.616 2433.747 0.00013746 40(1) 8(1) 1753.635 1690.993 0.00189460 40(1) 9(1) 1749.494 1690.693 0.00048225 40(1) 10(1) 1731.268 1674.822 0.00007113 40(1) 11(1) 1728.081 1662.547 0.10427118 40(1) 12(1) 1690.232 1638.163 0.01164918 40(1) 13(1) 1547.043 1488.686 0.21188211 40(1) 14(1) 1489.586 1435.146 0.23118738 40(1) 15(1) 1461.638 1406.511 0.00018233 40(1) 16(1) 1363.173 1322.022 0.07144105 40(1) 17(1) 1294.828 1242.455 7.54429624 40(1) 18(1) 1069.114 1026.698 0.00007735 40(1) 19(1) 677.759 641.950 0.00004258 40(1) 20(1) 629.620 584.103 0.00043794 40(1) 21(1) 568.313 504.743 0.00036372 40(1) 22(1) 505.078 446.250 0.06449015 40(1) 23(1) 349.347 316.588 0.00000662 40(1) 24(1) 276.776 210.510 0.00008155 40(1) 25(1) 3340.304 3181.812 0.07697284 40(1) 26(1) 3336.451 3179.112 0.28478300 40(1) 27(1) 3297.162 3152.239 0.14162157 40(1) 28(1) 3166.814 2993.689 0.29433805 40(1) 29(1) 1754.123 1690.216 0.00207478 40(1) 30(1) 1730.374 1665.053 0.00379665 40(1) 31(1) 1727.438 1663.932 0.09517896 40(1) 32(1) 1690.622 1637.164 0.01657927 40(1) 33(1) 1547.565 1494.562 0.18059940 40(1) 34(1) 1364.618 1321.239 0.07264389 40(1) 35(1) 1317.420 1279.949 0.32100521 40(1) 36(1) 1295.356 1246.738 1.65020540 40(1) 37(1) 806.716 729.484 0.00812088 40(1) 38(1) 674.482 642.539 0.00019362 40(1) 39(1) 505.714 464.657 0.15931364 41(1) 1(1) 3138.706 2558.029 0.00237862 41(1) 2(1) 3097.957 2541.370 4.25131056 41(1) 3(1) 3094.121 2522.289 3.64746179 41(1) 4(1) 2976.294 2382.412 0.89992519 41(1) 5(1) 2965.858 2362.644 0.04005453 41(1) 6(1) 2729.926 2170.730 0.16481160 41(1) 7(1) 2360.306 1819.344 0.00277879 41(1) 8(1) 1551.326 1066.216 0.00604632 41(1) 9(1) 1547.185 1066.169 0.37221104 41(1) 10(1) 1528.958 1049.726 0.01464786 41(1) 11(1) 1525.772 1035.559 0.05864836 41(1) 12(1) 1487.922 1012.297 0.90348039 41(1) 13(1) 1344.734 862.966 0.00973411 41(1) 14(1) 1287.276 807.876 2.63912523 41(1) 15(1) 1259.328 781.746 0.26965527 41(1) 16(1) 1160.864 696.177 0.00131643 41(1) 17(1) 1092.518 618.909 0.00016408 41(1) 18(1) 866.804 401.226 0.18217180 41(1) 19(1) 475.450 17.550 0.07747048 41(1) 20(1) 427.310 -42.452 0.20825433 41(1) 21(1) 366.003 -136.151 3.41602478 41(1) 22(1) 302.769 -180.911 0.00759302 41(1) 23(1) 147.037 -309.834 0.07123411 41(1) 24(1) 74.467 -437.222 0.42730668 41(1) 25(1) 3137.995 2556.943 0.19817792 41(1) 26(1) 3134.142 2554.447 0.01665936 41(1) 27(1) 3094.852 2526.960 0.36225572 41(1) 28(1) 2964.504 2365.941 0.00091787 41(1) 29(1) 1551.813 1065.052 0.26930807 41(1) 30(1) 1528.064 1038.764 0.04753897 41(1) 31(1) 1525.128 1037.510 0.19055978 41(1) 32(1) 1488.313 1011.001 1.53030913 41(1) 33(1) 1345.255 866.074 0.19450880 41(1) 34(1) 1162.308 694.817 0.38341189 41(1) 35(1) 1115.110 651.458 0.00199961 41(1) 36(1) 1093.046 622.144 0.66545208 41(1) 37(1) 604.406 103.714 6.60950539 41(1) 38(1) 472.173 19.981 0.08451330 41(1) 39(1) 303.405 -157.393 0.20044810 41(1) 40(1) 279.361 -181.021 0.02400448 42(1) 1(1) 3120.394 1669.175 0.04023928 42(1) 2(1) 3079.646 1652.322 1.29153090 42(1) 3(1) 3075.809 1635.360 0.15891807 42(1) 4(1) 2957.983 1494.590 1.11867676 42(1) 5(1) 2947.546 1473.928 0.08184449 42(1) 6(1) 2711.615 1270.729 0.39919833 42(1) 7(1) 2341.995 927.774 1.78659812 42(1) 8(1) 1533.014 178.703 0.03413068 42(1) 9(1) 1528.873 180.051 0.61096385 42(1) 10(1) 1510.647 160.961 4.83863211 42(1) 11(1) 1507.460 148.702 0.00187034 42(1) 12(1) 1469.611 123.724 0.00006084 42(1) 13(1) 1326.422 -23.085 0.01117184 42(1) 14(1) 1268.965 -76.864 3.38084143 42(1) 15(1) 1241.017 -106.596 0.32755102 42(1) 16(1) 1142.552 -189.459 0.01776954 42(1) 17(1) 1074.207 -269.732 0.00000355 42(1) 18(1) 848.493 -487.884 0.05972323 42(1) 19(1) 457.138 -871.490 0.47892408 42(1) 20(1) 408.999 -943.153 0.00560256 42(1) 21(1) 347.692 -1036.408 17.10124618 42(1) 22(1) 284.457 -1081.892 0.12198227 42(1) 23(1) 128.726 -1199.540 0.63610888 42(1) 24(1) 56.155 -1372.631 0.86320018 42(1) 25(1) 3119.683 1668.462 0.29683858 42(1) 26(1) 3115.830 1665.527 0.08005939 42(1) 27(1) 3076.541 1637.579 0.06655818 42(1) 28(1) 2946.193 1478.316 0.63144610 42(1) 29(1) 1533.502 177.632 0.13638447 42(1) 30(1) 1509.753 149.594 0.02009917 42(1) 31(1) 1506.817 150.155 0.16532594 42(1) 32(1) 1470.001 121.037 0.02822870 42(1) 33(1) 1326.944 -19.970 0.65432395 42(1) 34(1) 1143.997 -192.326 0.24586940 42(1) 35(1) 1096.798 -238.623 0.00047388 42(1) 36(1) 1074.735 -265.779 0.83141594 42(1) 37(1) 586.095 -787.967 23.97664629 42(1) 38(1) 453.861 -866.135 3.46331909 42(1) 39(1) 285.093 -1052.904 0.04144269 42(1) 40(1) 261.049 -1079.681 0.00845613 42(1) 41(1) 58.740 -2326.267 137.48532725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00004 0.00017 0.00632 0.00694 0.00845 Eigenvalues --- 0.00894 0.00926 0.02426 0.02539 0.08952 Eigenvalues --- 0.13574 0.14121 0.14609 0.14787 0.15213 Eigenvalues --- 0.15276 0.15600 0.20849 0.21443 0.22923 Eigenvalues --- 0.23077 0.25403 0.26435 0.26842 0.29550 Eigenvalues --- 0.29938 0.30484 0.30994 0.31093 0.32667 Eigenvalues --- 0.33646 0.33954 0.34392 0.34623 0.34692 Eigenvalues --- 0.34752 0.35035 0.35373 0.37731 0.41031 Eigenvalues --- 0.42164 0.66203 Angle between quadratic step and forces= 46.51 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.75003 0.00000 0.00000 0.00000 0.00000 2.75003 B2 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 A2 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 B3 2.08051 0.00000 0.00000 0.00000 0.00000 2.08051 A3 1.96344 0.00000 0.00000 0.00000 0.00000 1.96344 D3 -2.10520 0.00000 0.00000 0.00000 0.00000 -2.10520 B4 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 A4 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 D4 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 B5 2.74965 0.00000 0.00000 0.00000 0.00000 2.74965 A5 1.95507 0.00000 0.00000 0.00000 0.00000 1.95507 D5 0.99652 0.00000 0.00000 0.00000 0.00000 0.99652 B6 2.08085 0.00000 0.00000 0.00000 0.00000 2.08085 A6 1.96316 0.00000 0.00000 0.00000 0.00000 1.96316 D6 1.10377 0.00000 0.00000 0.00000 0.00000 1.10378 B7 2.05832 0.00000 0.00000 0.00000 0.00000 2.05832 A7 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 D7 -1.00291 0.00000 0.00000 0.00000 0.00000 -1.00291 B8 2.05867 0.00000 0.00000 0.00000 0.00000 2.05867 A8 1.91602 0.00000 0.00000 0.00000 0.00000 1.91602 D8 -3.07477 0.00000 0.00000 0.00000 0.00000 -3.07477 B9 2.74965 0.00000 0.00000 0.00000 0.00000 2.74965 A9 1.95507 0.00000 0.00000 0.00000 0.00000 1.95507 D9 -3.06931 0.00000 0.00000 0.00000 0.00000 -3.06930 B10 2.05832 0.00000 0.00000 0.00000 0.00000 2.05832 A10 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 D10 1.00291 0.00000 0.00000 0.00000 0.00000 1.00291 B11 2.08085 0.00000 0.00000 0.00000 0.00000 2.08085 A11 1.96316 0.00000 0.00000 0.00000 0.00000 1.96316 D11 -1.10377 0.00000 0.00000 0.00000 0.00000 -1.10378 B12 2.05867 0.00000 0.00000 0.00000 0.00000 2.05867 A12 1.91602 0.00000 0.00000 0.00000 0.00000 1.91602 D12 3.07477 0.00000 0.00000 0.00000 0.00000 3.07477 B13 3.74809 0.00000 0.00000 0.00000 0.00000 3.74809 A13 1.80404 0.00000 0.00000 -0.00006 -0.00006 1.80398 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 B14 2.58924 0.00000 0.00000 0.00000 0.00000 2.58924 A14 3.06197 0.00000 0.00000 -0.00006 -0.00006 3.06191 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 B15 2.53383 0.00000 0.00000 0.00000 0.00000 2.53383 A15 1.62554 0.00000 0.00000 0.00000 0.00000 1.62554 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000060 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-2.475534D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.4553 -DE/DX = 0.0 ! ! B2 1.0895 -DE/DX = 0.0 ! ! A2 109.7404 -DE/DX = 0.0 ! ! B3 1.101 -DE/DX = 0.0 ! ! A3 112.4967 -DE/DX = 0.0 ! ! D3 -120.619 -DE/DX = 0.0 ! ! B4 1.0895 -DE/DX = 0.0 ! ! A4 109.7404 -DE/DX = 0.0 ! ! D4 118.7621 -DE/DX = 0.0 ! ! B5 1.4551 -DE/DX = 0.0 ! ! A5 112.017 -DE/DX = 0.0 ! ! D5 57.0964 -DE/DX = 0.0 ! ! B6 1.1011 -DE/DX = 0.0 ! ! A6 112.4808 -DE/DX = 0.0 ! ! D6 63.2416 -DE/DX = 0.0 ! ! B7 1.0892 -DE/DX = 0.0 ! ! A7 109.7389 -DE/DX = 0.0 ! ! D7 -57.4628 -DE/DX = 0.0 ! ! B8 1.0894 -DE/DX = 0.0 ! ! A8 109.7799 -DE/DX = 0.0 ! ! D8 -176.1715 -DE/DX = 0.0 ! ! B9 1.4551 -DE/DX = 0.0 ! ! A9 112.017 -DE/DX = 0.0 ! ! D9 -175.8584 -DE/DX = 0.0 ! ! B10 1.0892 -DE/DX = 0.0 ! ! A10 109.7389 -DE/DX = 0.0 ! ! D10 57.4628 -DE/DX = 0.0 ! ! B11 1.1011 -DE/DX = 0.0 ! ! A11 112.4808 -DE/DX = 0.0 ! ! D11 -63.2416 -DE/DX = 0.0 ! ! B12 1.0894 -DE/DX = 0.0 ! ! A12 109.7799 -DE/DX = 0.0 ! ! D12 176.1715 -DE/DX = 0.0 ! ! B13 1.9834 -DE/DX = 0.0 ! ! A13 103.3637 -DE/DX = 0.0 ! ! D13 180.0 -DE/DX = 0.0 ! ! B14 1.3702 -DE/DX = 0.0 ! ! A14 175.4381 -DE/DX = 0.0 ! ! D14 0.0 -DE/DX = 0.0 ! ! B15 1.3408 -DE/DX = 0.0 ! ! A15 93.1363 -DE/DX = 0.0 ! ! D15 180.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.110156D+01 0.279990D+01 0.933945D+01 x -0.561030D+00 -0.142600D+01 -0.475661D+01 y -0.947934D+00 -0.240941D+01 -0.803692D+01 z -0.104936D-01 -0.266720D-01 -0.889681D-01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.801071D+02 0.118706D+02 0.132079D+02 aniso 0.159659D+02 0.236590D+01 0.263241D+01 xx 0.791232D+02 0.117248D+02 0.130456D+02 yx 0.629588D+01 0.932953D+00 0.103805D+01 yy 0.860347D+02 0.127490D+02 0.141852D+02 zx -0.197652D+01 -0.292890D+00 -0.325884D+00 zy -0.333959D+01 -0.494876D+00 -0.550624D+00 zz 0.751635D+02 0.111381D+02 0.123928D+02 ---------------------------------------------------------------------- Dipole orientation: 7 0.00000000 0.00000000 0.00000000 6 1.40059727 2.36649214 -0.02619688 1 3.18506574 2.10743328 -1.01974440 1 1.81536239 3.06729201 1.88832031 1 0.31486106 3.80615046 -1.01974440 6 1.44413747 -2.03986947 1.14627986 1 1.87018591 -1.68384454 3.15168995 1 3.22256690 -2.28382889 0.13912296 1 0.38673274 -3.80133775 1.01495986 6 -2.48308198 0.28443694 1.14627986 1 -3.55267582 1.72606674 0.13912296 1 -2.37598460 0.82923155 3.15168995 1 -3.51843502 -1.49008253 1.01495986 1 -0.45890149 -0.77537404 -3.63818319 16 -0.67309920 -1.13728907 -6.19303960 1 -1.95606818 -3.30503283 -5.91889460 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.110156D+01 0.279990D+01 0.933945D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.110156D+01 0.279990D+01 0.933945D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.801071D+02 0.118706D+02 0.132079D+02 aniso 0.159659D+02 0.236590D+01 0.263241D+01 xx 0.753559D+02 0.111666D+02 0.124245D+02 yx -0.693606D-01 -0.102782D-01 -0.114360D-01 yy 0.752798D+02 0.111553D+02 0.124120D+02 zx 0.204698D+01 0.303332D+00 0.337502D+00 zy 0.345865D+01 0.512519D+00 0.570254D+00 zz 0.896856D+02 0.132900D+02 0.147872D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-C075\Freq\RB3LYP\Gen\C3H11N1S1\GRANEM94\25-Aug-2025\1\\#n B3L YP gen empiricaldispersion=GD3 integral=superfine freq=anharmonic symm =loose\\Hydrogen Sulfide-Trimethylamine Complex, Staggered Conformer: B3LYP-D3 Def2-QZVPPD\\0,1\N\C,1,B1\H,2,B2,1,A2\H,2,B3,1,A3,3,D3,0\H,2, B4,1,A4,3,D4,0\C,1,B5,2,A5,3,D5,0\H,6,B6,1,A6,2,D6,0\H,6,B7,1,A7,2,D7, 0\H,6,B8,1,A8,2,D8,0\C,1,B9,2,A9,3,D9,0\H,10,B10,1,A10,2,D10,0\H,10,B1 1,1,A11,2,D11,0\H,10,B12,1,A12,2,D12,0\H,1,B13,2,A13,4,D13,0\S,14,B14, 1,A14,2,D14,0\H,15,B15,14,A15,2,D15,0\\B1=1.45525119\B2=1.08945956\A2= 109.74038625\B3=1.10095909\A3=112.49668184\D3=-120.61896925\B4=1.08945 956\A4=109.74038625\D4=118.76206149\B5=1.45505047\A5=112.01702748\D5=5 7.09635217\B6=1.1011389\A6=112.4807705\D6=63.24159974\B7=1.08921748\A7 =109.73886057\D7=-57.46275028\B8=1.089401\A8=109.77992065\D8=-176.1715 4438\B9=1.45505047\A9=112.01702748\D9=-175.85841367\B10=1.08921748\A10 =109.73886057\D10=57.46275028\B11=1.1011389\A11=112.4807705\D11=-63.24 159974\B12=1.089401\A12=109.77992065\D12=176.17154438\B13=1.98340337\A 13=103.3636511\D13=180.\B14=1.37016585\A14=175.43808344\D14=0.\B15=1.3 4084336\A15=93.13632357\D15=180.\\Version=ES64L-G16RevC.02\State=1-A'\ HF=-574.0166129\RMSD=5.067e-09\RMSF=7.210e-08\ZeroPoint=0.1369782\Ther mal=0.1463255\ETot=-573.8702873\HTot=-573.8693432\GTot=-573.9160743\Di pole=-0.5610304,-0.9479341,-0.0104936\DipoleDeriv=-0.6756096,-0.241485 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PICNIC: A SNACK IN THE GRASS. Job cpu time: 76 days 1 hours 37 minutes 33.0 seconds. Elapsed time: 6 days 9 hours 57 minutes 55.4 seconds. File lengths (MBytes): RWF= 540 Int= 0 D2E= 0 Chk= 106 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 25 01:16:14 2025.