Entering Gaussian System, Link 0=g09 Initial command: /opt/chemistry/gaussian/g09.E/l1.exe "/scr/Gau-17913.inp" -scrdir="/scr/" Entering Link 1 = /opt/chemistry/gaussian/g09.E/l1.exe PID= 17914. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2015, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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). Gaussian is a federally registered trademark of Gaussian, Inc. 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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 09, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevE.01 30-Nov-2015 1-Aug-2024 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=6GB %chk=L6_sob.chk ---------------------------------------------------------------------- # opt=readfc freq ub3lyp/6-31g(d,p) scrf=(cpcm,solvent=ethanol) guess= read scf=qc geom=allcheck ---------------------------------------------------------------------- 1/10=3,14=-1,18=20,19=15,26=3,29=7,38=1/1,3; 2/9=110,12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2101,71=1,72=4,74=-5,116=2/1,2,3; 4/5=1/1; 5/5=2,8=3,38=6,53=4/8; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,14=-2,16=1,25=1,30=1,70=2105,71=1,72=4,74=-5,116=2/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,8=3,38=5,53=4/8; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Structure from the checkpoint file: "L6_sob.chk" ------ L6_sob ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3782607965,-3.2840266739,-0.7475794306 C,0,1.7246506841,-3.5372077432,-0.4861724401 C,0,2.1609963932,-3.6319589746,0.838893255 C,0,1.2582077991,-3.4841609541,1.8984610698 C,0,-0.0901806541,-3.2558052018,1.6232163127 C,0,-0.5328159451,-3.149811025,0.302750439 H,0,0.040115289,-3.2053370666,-1.7761115413 H,0,2.4361601749,-3.6588445453,-1.2939737623 H,0,1.6135192177,-3.5418142996,2.9218332905 H,0,-0.7914923536,-3.1479307507,2.4447658297 H,0,-1.581743275,-2.9648168378,0.0936157138 N,0,3.5464166369,-3.8643330551,1.0876073545 N,0,3.9413598781,-4.63757126,2.1927493284 O,0,4.4163188943,-2.0780844149,-0.1085655563 C,0,5.2464820274,-4.3369756539,2.4550593518 C,0,6.0431128393,-5.0828371501,3.4690094151 C,0,3.4007112592,-5.9974711406,2.284242765 C,0,5.6776427399,-3.2988232543,1.6390277419 C,0,4.5629864688,-2.9623228792,0.7530292433 C,0,7.4706772275,-1.8420379373,1.0580398849 C,0,8.8972218533,-1.3470947209,1.2963463021 C,0,9.1002567889,-0.3045892174,0.2845482332 C,0,7.9088834031,-0.2051155927,-0.4684674217 H,0,6.9937647136,-4.5680330139,3.6084107212 H,0,6.2494833278,-6.1074995893,3.1399709945 H,0,5.5187022429,-5.1377030397,4.4276717609 H,0,3.7045741479,-6.4187071851,3.2414398845 H,0,3.7703055134,-6.625832765,1.4668571378 H,0,2.3128417812,-5.957146856,2.2529747298 N,0,6.9438111374,-2.7700457619,1.776153009 N,0,6.9690775131,-1.1191241712,-0.0103670617 O,0,9.6657942352,-1.7613928789,2.1556166378 C,0,10.1969220738,0.512018259,0.0049529525 C,0,10.0955805339,1.4343701714,-1.0352486196 C,0,8.9049980513,1.5269666369,-1.7767131739 C,0,7.7981474901,0.7163669605,-1.5106351255 H,0,6.8874210817,0.8011202928,-2.0941131574 H,0,5.9989988937,-1.2373745605,-0.319968709 H,0,8.8398831006,2.2509081564,-2.5838364458 H,0,11.1049496912,0.4220243842,0.5938176777 H,0,10.9314250379,2.0827283396,-1.2759034212 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Force constant matrix read from checkpoint file: "L6_sob.chk" ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3947 D2E/DX2 = 0.4017 ! ! R2 R(1,6) 1.3969 D2E/DX2 = 0.3977 ! ! R3 R(1,7) 1.0855 D2E/DX2 = 0.3614 ! ! R4 R(2,3) 1.3983 D2E/DX2 = 0.3944 ! ! R5 R(2,8) 1.0833 D2E/DX2 = 0.3673 ! ! R6 R(3,4) 1.3998 D2E/DX2 = 0.3884 ! ! R7 R(3,12) 1.4266 D2E/DX2 = 0.3551 ! ! R8 R(4,5) 1.395 D2E/DX2 = 0.4011 ! ! R9 R(4,9) 1.0848 D2E/DX2 = 0.3636 ! ! R10 R(5,6) 1.3967 D2E/DX2 = 0.398 ! ! R11 R(5,10) 1.0855 D2E/DX2 = 0.3613 ! ! R12 R(6,11) 1.0855 D2E/DX2 = 0.3616 ! ! R13 R(12,13) 1.4054 D2E/DX2 = 0.3005 ! ! R14 R(12,19) 1.3996 D2E/DX2 = 0.3011 ! ! R15 R(13,15) 1.3647 D2E/DX2 = 0.3763 ! ! R16 R(13,17) 1.4663 D2E/DX2 = 0.3125 ! ! R17 R(14,19) 1.2433 D2E/DX2 = 0.6891 ! ! R18 R(15,16) 1.4896 D2E/DX2 = 0.317 ! ! R19 R(15,18) 1.3891 D2E/DX2 = 0.3923 ! ! R20 R(16,24) 1.09 D2E/DX2 = 0.3523 ! ! R21 R(16,25) 1.0958 D2E/DX2 = 0.3371 ! ! R22 R(16,26) 1.0941 D2E/DX2 = 0.3413 ! ! R23 R(17,27) 1.089 D2E/DX2 = 0.3548 ! ! R24 R(17,28) 1.0952 D2E/DX2 = 0.3364 ! ! R25 R(17,29) 1.0891 D2E/DX2 = 0.3532 ! ! R26 R(18,19) 1.4631 D2E/DX2 = 0.2756 ! ! R27 R(18,30) 1.379 D2E/DX2 = 0.4324 ! ! R28 R(20,21) 1.5287 D2E/DX2 = 0.2075 ! ! R29 R(20,30) 1.2863 D2E/DX2 = 0.6634 ! ! R30 R(20,31) 1.3841 D2E/DX2 = 0.3307 ! ! R31 R(21,22) 1.4669 D2E/DX2 = 0.2609 ! ! R32 R(21,32) 1.225 D2E/DX2 = 0.7795 ! ! R33 R(22,23) 1.4129 D2E/DX2 = 0.284 ! ! R34 R(22,33) 1.3956 D2E/DX2 = 0.3939 ! ! R35 R(23,31) 1.3887 D2E/DX2 = 0.3299 ! ! R36 R(23,36) 1.3955 D2E/DX2 = 0.3954 ! ! R37 R(31,38) 1.0251 D2E/DX2 = 0.3948 ! ! R38 R(33,34) 1.3939 D2E/DX2 = 0.4004 ! ! R39 R(33,40) 1.086 D2E/DX2 = 0.3611 ! ! R40 R(34,35) 1.4056 D2E/DX2 = 0.3726 ! ! R41 R(34,41) 1.0849 D2E/DX2 = 0.3625 ! ! R42 R(35,36) 1.3975 D2E/DX2 = 0.3936 ! ! R43 R(35,39) 1.0862 D2E/DX2 = 0.3601 ! ! R44 R(36,37) 1.0849 D2E/DX2 = 0.3628 ! ! A1 A(2,1,6) 120.4072 D2E/DX2 = 0.0817 ! ! A2 A(2,1,7) 119.4359 D2E/DX2 = 0.0821 ! ! A3 A(6,1,7) 120.1516 D2E/DX2 = 0.0821 ! ! A4 A(1,2,3) 119.4172 D2E/DX2 = 0.0823 ! ! A5 A(1,2,8) 120.9745 D2E/DX2 = 0.0812 ! ! A6 A(3,2,8) 119.6081 D2E/DX2 = 0.0814 ! ! A7 A(2,3,4) 120.5893 D2E/DX2 = 0.0875 ! ! A8 A(2,3,12) 118.6394 D2E/DX2 = 0.1348 ! ! A9 A(4,3,12) 120.7661 D2E/DX2 = 0.1372 ! ! A10 A(3,4,5) 119.4265 D2E/DX2 = 0.0818 ! ! A11 A(3,4,9) 119.8147 D2E/DX2 = 0.0815 ! ! A12 A(5,4,9) 120.7577 D2E/DX2 = 0.0815 ! ! A13 A(4,5,6) 120.35 D2E/DX2 = 0.0815 ! ! A14 A(4,5,10) 119.4323 D2E/DX2 = 0.082 ! ! A15 A(6,5,10) 120.2128 D2E/DX2 = 0.0818 ! ! A16 A(1,6,5) 119.7937 D2E/DX2 = 0.0822 ! ! A17 A(1,6,11) 120.1178 D2E/DX2 = 0.0818 ! ! A18 A(5,6,11) 120.0884 D2E/DX2 = 0.0819 ! ! A19 A(3,12,13) 119.9737 D2E/DX2 = 0.1173 ! ! A20 A(3,12,19) 123.9651 D2E/DX2 = 0.1077 ! ! A21 A(13,12,19) 109.7818 D2E/DX2 = 0.0909 ! ! A22 A(12,13,15) 107.3792 D2E/DX2 = 0.0828 ! ! A23 A(12,13,17) 117.1109 D2E/DX2 = 0.0942 ! ! A24 A(15,13,17) 123.0176 D2E/DX2 = 0.0886 ! ! A25 A(13,15,16) 122.1383 D2E/DX2 = 0.1301 ! ! A26 A(13,15,18) 110.3976 D2E/DX2 = 0.0949 ! ! A27 A(16,15,18) 127.4506 D2E/DX2 = 0.1214 ! ! A28 A(15,16,24) 108.48 D2E/DX2 = 0.1069 ! ! A29 A(15,16,25) 111.3782 D2E/DX2 = 0.1039 ! ! A30 A(15,16,26) 111.4195 D2E/DX2 = 0.1051 ! ! A31 A(24,16,25) 108.4075 D2E/DX2 = 0.0547 ! ! A32 A(24,16,26) 109.2472 D2E/DX2 = 0.0548 ! ! A33 A(25,16,26) 107.847 D2E/DX2 = 0.0557 ! ! A34 A(13,17,27) 108.1012 D2E/DX2 = 0.1276 ! ! A35 A(13,17,28) 111.1677 D2E/DX2 = 0.1279 ! ! A36 A(13,17,29) 109.4013 D2E/DX2 = 0.1321 ! ! A37 A(27,17,28) 109.8701 D2E/DX2 = 0.0577 ! ! A38 A(27,17,29) 108.5584 D2E/DX2 = 0.0563 ! ! A39 A(28,17,29) 109.6881 D2E/DX2 = 0.0605 ! ! A40 A(15,18,19) 106.9273 D2E/DX2 = 0.1017 ! ! A41 A(15,18,30) 120.8746 D2E/DX2 = 0.2149 ! ! A42 A(19,18,30) 132.1861 D2E/DX2 = 0.2703 ! ! A43 A(12,19,14) 122.57 D2E/DX2 = 0.1907 ! ! A44 A(12,19,18) 105.0912 D2E/DX2 = 0.0933 ! ! A45 A(14,19,18) 132.3069 D2E/DX2 = 0.1665 ! ! A46 A(21,20,30) 121.9252 D2E/DX2 = 0.1569 ! ! A47 A(21,20,31) 106.8235 D2E/DX2 = 0.0866 ! ! A48 A(30,20,31) 131.2498 D2E/DX2 = 0.1801 ! ! A49 A(20,21,22) 104.5807 D2E/DX2 = 0.085 ! ! A50 A(20,21,32) 125.8264 D2E/DX2 = 0.1271 ! ! A51 A(22,21,32) 129.5929 D2E/DX2 = 0.1243 ! ! A52 A(21,22,23) 107.5138 D2E/DX2 = 0.0811 ! ! A53 A(21,22,33) 131.5135 D2E/DX2 = 0.0837 ! ! A54 A(23,22,33) 120.9726 D2E/DX2 = 0.0749 ! ! A55 A(22,23,31) 110.3952 D2E/DX2 = 0.079 ! ! A56 A(22,23,36) 120.7573 D2E/DX2 = 0.0764 ! ! A57 A(31,23,36) 128.8472 D2E/DX2 = 0.0934 ! ! A58 A(18,30,20) 126.6723 D2E/DX2 = 0.675 ! ! A59 A(20,31,23) 110.6799 D2E/DX2 = 0.084 ! ! A60 A(20,31,38) 121.0526 D2E/DX2 = 0.0891 ! ! A61 A(23,31,38) 128.0757 D2E/DX2 = 0.0794 ! ! A62 A(22,33,34) 118.656 D2E/DX2 = 0.0804 ! ! A63 A(22,33,40) 119.9941 D2E/DX2 = 0.0787 ! ! A64 A(34,33,40) 121.3498 D2E/DX2 = 0.0783 ! ! A65 A(33,34,35) 119.9209 D2E/DX2 = 0.0816 ! ! A66 A(33,34,41) 120.3301 D2E/DX2 = 0.0817 ! ! A67 A(35,34,41) 119.749 D2E/DX2 = 0.0818 ! ! A68 A(34,35,36) 122.1546 D2E/DX2 = 0.0817 ! ! A69 A(34,35,39) 119.1209 D2E/DX2 = 0.0829 ! ! A70 A(36,35,39) 118.7245 D2E/DX2 = 0.0829 ! ! A71 A(23,36,35) 117.5384 D2E/DX2 = 0.0797 ! ! A72 A(23,36,37) 121.3203 D2E/DX2 = 0.0797 ! ! A73 A(35,36,37) 121.1413 D2E/DX2 = 0.0799 ! ! D1 D(6,1,2,3) -1.1475 D2E/DX2 = 0.009 ! ! D2 D(6,1,2,8) 179.0025 D2E/DX2 = 0.0083 ! ! D3 D(7,1,2,3) 179.6875 D2E/DX2 = 0.0086 ! ! D4 D(7,1,2,8) -0.1625 D2E/DX2 = 0.0088 ! ! D5 D(2,1,6,5) 0.6772 D2E/DX2 = 0.0093 ! ! D6 D(2,1,6,11) -179.2549 D2E/DX2 = 0.0086 ! ! D7 D(7,1,6,5) 179.8362 D2E/DX2 = 0.0085 ! ! D8 D(7,1,6,11) -0.0959 D2E/DX2 = 0.009 ! ! D9 D(1,2,3,4) 0.4358 D2E/DX2 = 0.0076 ! ! D10 D(1,2,3,12) -178.743 D2E/DX2 = 0.0079 ! ! D11 D(8,2,3,4) -179.7121 D2E/DX2 = 0.007 ! ! D12 D(8,2,3,12) 1.109 D2E/DX2 = 0.0077 ! ! D13 D(2,3,4,5) 0.7413 D2E/DX2 = 0.0077 ! ! D14 D(2,3,4,9) -178.8737 D2E/DX2 = 0.0076 ! ! D15 D(12,3,4,5) 179.9026 D2E/DX2 = 0.008 ! ! D16 D(12,3,4,9) 0.2876 D2E/DX2 = 0.0082 ! ! D17 D(2,3,12,13) -146.0531 D2E/DX2 = 0.0064 ! ! D18 D(2,3,12,19) 64.6784 D2E/DX2 = 0.0059 ! ! D19 D(4,3,12,13) 34.7695 D2E/DX2 = 0.0066 ! ! D20 D(4,3,12,19) -114.499 D2E/DX2 = 0.006 ! ! D21 D(3,4,5,6) -1.2186 D2E/DX2 = 0.0091 ! ! D22 D(3,4,5,10) 179.5849 D2E/DX2 = 0.0085 ! ! D23 D(9,4,5,6) 178.3927 D2E/DX2 = 0.0086 ! ! D24 D(9,4,5,10) -0.8038 D2E/DX2 = 0.009 ! ! D25 D(4,5,6,1) 0.518 D2E/DX2 = 0.0093 ! ! D26 D(4,5,6,11) -179.5499 D2E/DX2 = 0.0087 ! ! D27 D(10,5,6,1) 179.7081 D2E/DX2 = 0.0085 ! ! D28 D(10,5,6,11) -0.3597 D2E/DX2 = 0.009 ! ! D29 D(3,12,13,15) -160.0508 D2E/DX2 = 0.0145 ! ! D30 D(3,12,13,17) 56.6587 D2E/DX2 = 0.0221 ! ! D31 D(19,12,13,15) -6.8204 D2E/DX2 = 0.0073 ! ! D32 D(19,12,13,17) -150.1109 D2E/DX2 = 0.02 ! ! D33 D(3,12,19,14) -21.123 D2E/DX2 = 0.0128 ! ! D34 D(3,12,19,18) 157.0547 D2E/DX2 = 0.0147 ! ! D35 D(13,12,19,14) -173.0607 D2E/DX2 = 0.0089 ! ! D36 D(13,12,19,18) 5.1169 D2E/DX2 = 0.0071 ! ! D37 D(12,13,15,16) -173.0067 D2E/DX2 = 0.006 ! ! D38 D(12,13,15,18) 5.7494 D2E/DX2 = 0.007 ! ! D39 D(17,13,15,16) -32.3941 D2E/DX2 = 0.0134 ! ! D40 D(17,13,15,18) 146.362 D2E/DX2 = 0.0169 ! ! D41 D(12,13,17,27) -173.5844 D2E/DX2 = 0.0154 ! ! D42 D(12,13,17,28) 65.7497 D2E/DX2 = 0.0163 ! ! D43 D(12,13,17,29) -55.5423 D2E/DX2 = 0.0152 ! ! D44 D(15,13,17,27) 49.2862 D2E/DX2 = 0.0144 ! ! D45 D(15,13,17,28) -71.3798 D2E/DX2 = 0.0163 ! ! D46 D(15,13,17,29) 167.3283 D2E/DX2 = 0.0158 ! ! D47 D(13,15,16,24) -171.3709 D2E/DX2 = 0.0132 ! ! D48 D(13,15,16,25) 69.3956 D2E/DX2 = 0.0127 ! ! D49 D(13,15,16,26) -51.0755 D2E/DX2 = 0.0132 ! ! D50 D(18,15,16,24) 10.0978 D2E/DX2 = 0.0134 ! ! D51 D(18,15,16,25) -109.1357 D2E/DX2 = 0.0123 ! ! D52 D(18,15,16,26) 130.3932 D2E/DX2 = 0.0125 ! ! D53 D(13,15,18,19) -2.5862 D2E/DX2 = 0.0078 ! ! D54 D(13,15,18,30) 176.3032 D2E/DX2 = 0.0068 ! ! D55 D(16,15,18,19) 176.087 D2E/DX2 = 0.0061 ! ! D56 D(16,15,18,30) -5.0236 D2E/DX2 = 0.0057 ! ! D57 D(15,18,19,12) -1.6014 D2E/DX2 = 0.0078 ! ! D58 D(15,18,19,14) 176.3218 D2E/DX2 = 0.0114 ! ! D59 D(30,18,19,12) 179.685 D2E/DX2 = 0.0079 ! ! D60 D(30,18,19,14) -2.3917 D2E/DX2 = 0.0105 ! ! D61 D(15,18,30,20) 177.6736 D2E/DX2 = 0.0168 ! ! D62 D(19,18,30,20) -3.7604 D2E/DX2 = 0.0161 ! ! D63 D(30,20,21,22) -179.8507 D2E/DX2 = 0.005 ! ! D64 D(30,20,21,32) 0.211 D2E/DX2 = 0.0081 ! ! D65 D(31,20,21,22) 0.5446 D2E/DX2 = 0.0079 ! ! D66 D(31,20,21,32) -179.3937 D2E/DX2 = 0.006 ! ! D67 D(21,20,30,18) -179.2607 D2E/DX2 = 0.0329 ! ! D68 D(31,20,30,18) 0.236 D2E/DX2 = 0.0335 ! ! D69 D(21,20,31,23) -0.8445 D2E/DX2 = 0.0071 ! ! D70 D(21,20,31,38) -176.2005 D2E/DX2 = 0.006 ! ! D71 D(30,20,31,23) 179.6017 D2E/DX2 = 0.005 ! ! D72 D(30,20,31,38) 4.2457 D2E/DX2 = 0.0058 ! ! D73 D(20,21,22,23) -0.0629 D2E/DX2 = 0.0068 ! ! D74 D(20,21,22,33) 179.777 D2E/DX2 = 0.0054 ! ! D75 D(32,21,22,23) 179.8722 D2E/DX2 = 0.0068 ! ! D76 D(32,21,22,33) -0.2879 D2E/DX2 = 0.0082 ! ! D77 D(21,22,23,31) -0.448 D2E/DX2 = 0.0055 ! ! D78 D(21,22,23,36) 179.7095 D2E/DX2 = 0.0037 ! ! D79 D(33,22,23,31) 179.6919 D2E/DX2 = 0.0042 ! ! D80 D(33,22,23,36) -0.1506 D2E/DX2 = 0.0046 ! ! D81 D(21,22,33,34) -179.7402 D2E/DX2 = 0.0067 ! ! D82 D(21,22,33,40) 0.1877 D2E/DX2 = 0.0067 ! ! D83 D(23,22,33,34) 0.0817 D2E/DX2 = 0.0072 ! ! D84 D(23,22,33,40) -179.9904 D2E/DX2 = 0.007 ! ! D85 D(22,23,31,20) 0.8368 D2E/DX2 = 0.0056 ! ! D86 D(22,23,31,38) 175.7818 D2E/DX2 = 0.0054 ! ! D87 D(36,23,31,20) -179.337 D2E/DX2 = 0.0046 ! ! D88 D(36,23,31,38) -4.392 D2E/DX2 = 0.0042 ! ! D89 D(22,23,36,35) 0.0985 D2E/DX2 = 0.0063 ! ! D90 D(22,23,36,37) -179.943 D2E/DX2 = 0.0067 ! ! D91 D(31,23,36,35) -179.712 D2E/DX2 = 0.0073 ! ! D92 D(31,23,36,37) 0.2466 D2E/DX2 = 0.0076 ! ! D93 D(22,33,34,35) 0.0326 D2E/DX2 = 0.0091 ! ! D94 D(22,33,34,41) 179.9928 D2E/DX2 = 0.0086 ! ! D95 D(40,33,34,35) -179.8943 D2E/DX2 = 0.0078 ! ! D96 D(40,33,34,41) 0.0659 D2E/DX2 = 0.0087 ! ! D97 D(33,34,35,36) -0.0835 D2E/DX2 = 0.0091 ! ! D98 D(33,34,35,39) 179.9407 D2E/DX2 = 0.0082 ! ! D99 D(41,34,35,36) 179.9561 D2E/DX2 = 0.0083 ! ! D100 D(41,34,35,39) -0.0197 D2E/DX2 = 0.0088 ! ! D101 D(34,35,36,23) 0.0167 D2E/DX2 = 0.0087 ! ! D102 D(34,35,36,37) -179.9419 D2E/DX2 = 0.0078 ! ! D103 D(39,35,36,23) 179.9926 D2E/DX2 = 0.0085 ! ! D104 D(39,35,36,37) 0.034 D2E/DX2 = 0.0087 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 231 maximum allowed number of steps= 246. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378261 -3.284027 -0.747579 2 6 0 1.724651 -3.537208 -0.486172 3 6 0 2.160996 -3.631959 0.838893 4 6 0 1.258208 -3.484161 1.898461 5 6 0 -0.090181 -3.255805 1.623216 6 6 0 -0.532816 -3.149811 0.302750 7 1 0 0.040115 -3.205337 -1.776112 8 1 0 2.436160 -3.658845 -1.293974 9 1 0 1.613519 -3.541814 2.921833 10 1 0 -0.791492 -3.147931 2.444766 11 1 0 -1.581743 -2.964817 0.093616 12 7 0 3.546417 -3.864333 1.087607 13 7 0 3.941360 -4.637571 2.192749 14 8 0 4.416319 -2.078084 -0.108566 15 6 0 5.246482 -4.336976 2.455059 16 6 0 6.043113 -5.082837 3.469009 17 6 0 3.400711 -5.997471 2.284243 18 6 0 5.677643 -3.298823 1.639028 19 6 0 4.562986 -2.962323 0.753029 20 6 0 7.470677 -1.842038 1.058040 21 6 0 8.897222 -1.347095 1.296346 22 6 0 9.100257 -0.304589 0.284548 23 6 0 7.908883 -0.205116 -0.468467 24 1 0 6.993765 -4.568033 3.608411 25 1 0 6.249483 -6.107500 3.139971 26 1 0 5.518702 -5.137703 4.427672 27 1 0 3.704574 -6.418707 3.241440 28 1 0 3.770306 -6.625833 1.466857 29 1 0 2.312842 -5.957147 2.252975 30 7 0 6.943811 -2.770046 1.776153 31 7 0 6.969078 -1.119124 -0.010367 32 8 0 9.665794 -1.761393 2.155617 33 6 0 10.196922 0.512018 0.004953 34 6 0 10.095581 1.434370 -1.035249 35 6 0 8.904998 1.526967 -1.776713 36 6 0 7.798147 0.716367 -1.510635 37 1 0 6.887421 0.801120 -2.094113 38 1 0 5.998999 -1.237375 -0.319969 39 1 0 8.839883 2.250908 -2.583836 40 1 0 11.104950 0.422024 0.593818 41 1 0 10.931425 2.082728 -1.275903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394704 0.000000 3 C 2.411659 1.398276 0.000000 4 C 2.795691 2.430403 1.399841 0.000000 5 C 2.416797 2.796841 2.413390 1.395012 0.000000 6 C 1.396878 2.422526 2.788645 2.421951 1.396707 7 H 1.085547 2.147496 3.393876 3.881234 3.402198 8 H 2.161940 1.083321 2.150711 3.407305 3.880056 9 H 3.880323 3.409820 2.155573 1.084832 2.161203 10 H 3.402633 3.882385 3.395630 2.147736 1.085550 11 H 2.156646 3.405294 3.874096 3.404777 2.156180 12 N 3.707004 2.429532 1.426620 2.457217 3.725859 13 N 4.813864 3.647084 2.452321 2.935348 4.299647 14 O 4.262458 3.084916 2.898048 3.997358 4.969369 15 C 5.921585 4.657657 3.553767 4.116239 5.508254 16 C 7.287379 6.056529 4.908501 5.283721 6.660502 17 C 5.068524 4.066605 3.036705 3.325038 4.487763 18 C 5.812019 4.494380 3.621877 4.430921 5.768005 19 C 4.457269 3.149962 2.495063 3.536367 4.742923 20 C 7.459354 6.186680 5.607544 6.480560 7.712635 21 C 8.972293 7.708420 7.127875 7.955132 9.193662 22 C 9.274457 8.089709 7.715700 8.614646 9.745042 23 C 8.140508 7.024805 6.818405 7.783699 8.812881 24 H 8.024227 6.752168 5.648195 6.082378 7.472966 25 H 7.586587 6.342667 5.304619 5.773741 7.115058 26 H 7.526186 6.411106 5.140115 5.223306 6.547219 27 H 6.066536 5.110600 3.990091 4.049674 5.198342 28 H 5.251415 4.187915 3.456515 4.045617 5.126879 29 H 4.459989 3.702027 2.725653 2.711751 3.669926 30 N 7.052649 5.739886 4.949411 5.731580 7.052403 31 N 6.976328 5.794612 5.491195 6.469239 7.554279 32 O 9.849124 8.555368 7.845685 8.586127 9.884117 33 C 10.553785 9.403022 9.079874 9.972735 11.074283 34 C 10.806124 9.751438 9.598840 10.530800 11.524535 35 C 9.844289 8.880808 8.884676 9.853512 10.740003 36 C 8.464049 7.485305 7.497046 8.487472 9.371494 37 H 7.801971 6.932587 7.112932 8.123566 8.886175 38 H 5.997027 4.856636 4.669824 5.696014 6.702846 39 H 10.276497 9.408986 9.535761 10.510176 11.303505 40 H 11.427861 10.238745 9.822889 10.673271 11.828653 41 H 11.851180 10.815362 10.679440 11.603361 12.584937 6 7 8 9 10 6 C 0.000000 7 H 2.157081 0.000000 8 H 3.409320 2.485791 0.000000 9 H 3.408814 4.965834 4.296913 0.000000 10 H 2.157579 4.302403 4.965576 2.483308 0.000000 11 H 1.085453 2.486796 4.307044 4.305978 2.487154 12 N 4.215054 4.574856 2.635683 2.684119 4.601366 13 N 5.079742 5.746552 3.921832 2.674152 4.968142 14 O 5.080523 4.816904 2.797324 4.379670 5.897912 15 C 6.280293 6.803651 4.734239 3.748143 6.153947 16 C 7.550141 8.189767 6.141976 4.721806 7.176682 17 C 5.244818 5.964570 4.382142 3.103357 5.071511 18 C 6.354340 6.591937 4.386265 4.268692 6.520866 19 C 5.119092 5.187675 3.032945 3.706599 5.618440 20 C 8.144731 8.068720 5.846291 6.377246 8.478904 21 C 9.652079 9.557269 7.334798 7.778903 9.921344 22 C 10.044486 9.733798 7.625808 8.572406 10.516550 23 C 8.973756 8.522252 6.523834 7.890457 9.635540 24 H 8.341952 8.899621 6.755128 5.520105 7.998812 25 H 7.924476 8.434848 6.340127 5.303064 7.669270 26 H 7.588647 8.499169 6.665307 4.479382 6.907218 27 H 6.105494 6.994986 5.458543 3.570878 5.616697 28 H 5.652851 6.010903 4.266749 4.034830 5.819116 29 H 4.447727 5.382497 4.228267 2.601971 4.191106 30 N 7.629881 7.776187 5.525808 5.506380 7.773336 31 N 7.778183 7.448534 5.352118 6.568807 8.388693 32 O 10.458129 10.497483 8.232108 8.282278 10.552769 33 C 11.341294 10.961371 8.905770 9.930587 11.836096 34 C 11.651943 11.099015 9.201875 10.600296 12.314071 35 C 10.736329 10.048923 8.304911 10.046618 11.562763 36 C 9.361659 8.696971 6.923895 8.719433 10.215670 37 H 8.741552 7.939674 6.351790 8.475544 9.755108 38 H 6.834457 6.442168 4.416562 5.920486 7.576592 39 H 11.195876 10.385516 8.808893 10.774431 12.132506 40 H 12.177041 11.882966 9.765509 10.546038 12.557704 41 H 12.700411 12.117527 10.253561 11.665326 13.365252 11 12 13 14 15 11 H 0.000000 12 N 5.300488 0.000000 13 N 6.140777 1.405424 0.000000 14 O 6.066624 2.319104 3.474566 0.000000 15 C 7.354175 2.232384 1.364737 3.516238 0.000000 16 C 8.603355 3.659142 2.498893 4.947124 1.489639 17 C 6.230625 2.450193 1.466288 4.703040 2.488633 18 C 7.429572 2.272882 2.261312 2.476938 1.389089 19 C 6.180011 1.399635 2.294705 1.243276 2.292104 20 C 9.172626 4.414790 4.643130 3.278077 3.622626 21 C 10.671096 5.917024 6.015924 4.752538 4.859002 22 C 11.009922 6.645436 7.002156 5.023853 5.985218 23 C 9.899691 5.902742 6.516900 3.979390 5.719061 24 H 9.405500 4.328262 3.365428 5.163234 2.106325 25 H 8.971335 4.068238 2.895747 5.490871 2.147061 26 H 8.597779 4.082574 2.780831 5.581574 2.146268 27 H 7.055729 3.344972 2.080448 5.529026 2.707301 28 H 6.628217 2.796397 2.123526 4.856059 2.897328 29 H 5.365134 2.694375 2.096897 5.004859 3.357386 30 N 8.692177 3.635086 3.560325 3.227877 2.407719 31 N 8.748367 4.522867 5.138119 2.728704 4.404569 32 O 11.498138 6.558184 6.406476 5.725714 5.123828 33 C 12.281417 8.034539 8.392662 6.335368 7.350008 34 C 12.529448 8.687596 9.228373 6.741668 8.306891 35 C 11.560536 8.123105 8.854144 5.993943 8.104225 36 C 10.203288 6.768374 7.566672 4.605597 6.911874 37 H 9.523402 6.561411 7.525678 4.282355 7.056039 38 H 7.786062 3.859707 4.702017 1.804539 4.227835 39 H 11.957543 8.882368 9.708885 6.665963 9.038983 40 H 13.140513 8.703339 8.914769 7.175073 7.773927 41 H 13.562178 9.772004 10.298300 7.818034 9.351538 16 17 18 19 20 16 C 0.000000 17 C 3.036859 0.000000 18 C 2.581687 3.589348 0.000000 19 C 3.750187 3.592718 1.463108 0.000000 20 C 4.284098 5.944394 2.382172 3.130932 0.000000 21 C 5.179013 7.267294 3.780524 4.657226 1.528656 22 C 6.505273 8.300151 4.744928 5.279190 2.370141 23 C 6.540412 7.839159 4.357866 4.504361 2.280738 24 H 1.090044 4.087389 2.687292 4.079239 3.763361 25 H 1.095805 2.976555 3.235505 4.293472 4.901012 26 H 1.094098 3.133588 3.344141 4.375919 5.101572 27 H 2.702795 1.089036 4.024227 4.344612 6.316381 28 H 3.399280 1.095243 3.838824 3.815652 6.061730 29 H 4.019711 1.089066 4.331917 4.035091 6.705614 30 N 3.004334 4.819542 1.378982 2.598476 1.286263 31 N 5.354857 6.465040 3.023143 3.125609 1.384088 32 O 5.087319 7.563873 4.305335 5.426613 2.455548 33 C 7.781788 9.682825 6.133237 6.661223 3.752730 34 C 8.898586 10.539097 7.005216 7.289612 4.691143 35 C 8.910527 10.168859 6.735826 6.738426 4.630690 36 C 7.842689 8.877734 5.526180 5.396592 3.640160 37 H 8.141385 8.806134 5.675336 5.260487 4.154822 38 H 5.398693 6.015940 2.861906 2.487751 2.104843 39 H 9.911745 11.014470 7.657145 7.523583 5.647140 40 H 8.012017 10.169698 6.662795 7.367254 4.306903 41 H 9.887119 11.604995 8.065987 8.374134 5.729560 21 22 23 24 25 21 C 0.000000 22 C 1.466893 0.000000 23 C 2.322821 1.412904 0.000000 24 H 4.398094 5.801924 6.040979 0.000000 25 H 5.750733 7.067823 7.114251 1.772949 0.000000 26 H 5.965593 7.304245 7.349528 1.780877 1.769949 27 H 7.514535 8.674044 8.369489 3.791891 2.565874 28 H 7.360667 8.352506 7.880287 4.383090 3.035507 29 H 8.094552 9.049592 8.473948 5.067335 4.038133 30 N 2.463903 3.599114 3.542394 2.567571 3.671606 31 N 2.340344 2.300515 1.388705 4.999113 5.943596 32 O 1.225027 2.437828 3.520590 4.138548 5.615049 33 C 2.610214 1.395599 2.444080 7.003717 8.320374 34 C 3.822165 2.399273 2.791200 8.198395 9.439530 35 C 4.207610 2.764330 2.388276 8.354723 9.461005 36 C 3.653079 2.441418 1.395531 7.401118 8.401884 37 H 4.488802 3.431802 2.167630 7.833128 8.690894 38 H 3.320272 3.294439 2.176067 5.245475 5.979301 39 H 5.291950 3.850453 3.372477 9.394149 10.456344 40 H 2.915028 2.154625 3.425871 7.133743 8.526027 41 H 4.745328 3.389317 3.875815 9.142993 10.416351 26 27 28 29 30 26 H 0.000000 27 H 2.517773 0.000000 28 H 3.746711 1.787838 0.000000 29 H 3.959588 1.768338 1.785867 0.000000 30 N 3.829790 5.094355 5.003388 5.641884 0.000000 31 N 6.160256 7.022593 6.537444 7.085881 2.432660 32 O 5.810342 7.642364 7.674240 8.466389 2.927553 33 C 8.565368 10.032965 9.715322 10.443296 4.948922 34 C 9.694507 10.991172 10.546872 11.225772 5.959425 35 C 9.714896 10.740577 10.166315 10.756712 5.910451 36 C 8.644622 9.499939 8.888018 9.422798 4.867026 37 H 8.926180 9.524944 8.806620 9.246520 5.266438 38 H 6.163062 6.692849 6.098795 6.517978 2.763237 39 H 10.713686 11.639049 10.995693 11.548557 6.914808 40 H 8.764426 10.419744 10.209383 10.988530 5.376086 41 H 10.675344 12.037781 11.603594 12.303355 6.983232 31 32 33 34 35 31 N 0.000000 32 O 3.517993 0.000000 33 C 3.616606 3.174248 0.000000 34 C 4.164821 4.536435 1.393923 0.000000 35 C 3.724186 5.182214 2.423535 1.405642 0.000000 36 C 2.511412 4.802999 2.844800 2.453512 1.397493 37 H 2.834785 5.687357 3.929689 3.437221 2.167536 38 H 1.025129 4.455166 4.559442 4.942856 4.267144 39 H 4.634628 6.264432 3.401047 2.154445 1.086176 40 H 4.454842 3.045931 1.085990 2.167378 3.417616 41 H 5.249156 5.306074 2.155741 1.084859 2.160113 36 37 38 39 40 36 C 0.000000 37 H 1.084920 0.000000 38 H 2.910623 2.844705 0.000000 39 H 2.142846 2.480690 5.036252 0.000000 40 H 3.930687 5.015599 5.446039 4.309620 0.000000 41 H 3.426291 4.320411 6.022103 2.472554 2.506772 41 41 H 0.000000 Stoichiometry C19H16N4O2 Framework group C1[X(C19H16N4O2)] Deg. of freedom 117 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.554429 -2.693091 -0.553380 2 6 0 3.541519 -1.777964 -0.839312 3 6 0 3.404715 -0.634772 -0.045858 4 6 0 4.278898 -0.400000 1.021964 5 6 0 5.303150 -1.310643 1.282147 6 6 0 5.440826 -2.460137 0.500802 7 1 0 4.657720 -3.583259 -1.166034 8 1 0 2.859057 -1.941490 -1.664593 9 1 0 4.150013 0.481704 1.640710 10 1 0 5.985271 -1.125202 2.106005 11 1 0 6.234891 -3.169527 0.711601 12 7 0 2.346176 0.276483 -0.336296 13 7 0 2.531543 1.655079 -0.135477 14 8 0 0.570706 -1.211740 -0.230738 15 6 0 1.294256 2.224461 -0.049269 16 6 0 1.103734 3.700615 0.011523 17 6 0 3.654946 2.287055 -0.834455 18 6 0 0.309026 1.245270 -0.057974 19 6 0 0.987792 -0.040552 -0.221140 20 6 0 -2.022435 0.771826 0.064011 21 6 0 -3.460313 1.262788 0.232099 22 6 0 -4.278448 0.048924 0.137415 23 6 0 -3.401609 -1.039921 -0.067206 24 1 0 0.055646 3.904996 0.230465 25 1 0 1.356865 4.175688 -0.942950 26 1 0 1.729022 4.152579 0.787277 27 1 0 3.731883 3.317081 -0.489308 28 1 0 3.506721 2.268109 -1.919457 29 1 0 4.577511 1.766752 -0.581035 30 7 0 -1.020401 1.577663 0.096069 31 7 0 -2.085877 -0.598676 -0.118746 32 8 0 -3.805476 2.425465 0.404541 33 6 0 -5.658115 -0.145291 0.218011 34 6 0 -6.159257 -1.440101 0.094135 35 6 0 -5.278145 -2.516709 -0.106834 36 6 0 -3.894466 -2.339650 -0.190913 37 1 0 -3.229451 -3.182474 -0.347295 38 1 0 -1.232821 -1.161795 -0.196725 39 1 0 -5.682639 -3.520383 -0.200654 40 1 0 -6.317512 0.703105 0.375471 41 1 0 -7.227127 -1.622162 0.152667 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4431445 0.1138331 0.0933239 Standard basis: 6-31G(d,p) (6D, 7F) There are 455 symmetry adapted cartesian basis functions of A symmetry. There are 455 symmetry adapted basis functions of A symmetry. 455 basis functions, 812 primitive gaussians, 455 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 2025.9647214002 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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 on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 455 RedAO= T EigKep= 3.83D-04 NBF= 455 NBsUse= 455 1.00D-06 EigRej= -1.00D+00 NBFU= 455 Initial guess from the checkpoint file: "L6_sob.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 Inv3: Mode=1 IEnd= 30432675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 3158 1773. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 3184 191. Error on total polarization charges = 0.01065 SCF Done: E(UB3LYP) = -1103.14404599 a.u. after 1 cycles Convg = 0.1351D-06 1 Fock formations. S**2 = 0.0000 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation -0.0000, after -0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Beta Orbitals: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14180 -19.12871 -14.42605 -14.41713 -14.36349 Alpha occ. eigenvalues -- -14.34165 -10.29917 -10.27661 -10.26501 -10.25493 Alpha occ. eigenvalues -- -10.24494 -10.24229 -10.23464 -10.22586 -10.20527 Alpha occ. eigenvalues -- -10.20502 -10.20307 -10.20107 -10.20044 -10.19954 Alpha occ. eigenvalues -- -10.19912 -10.19774 -10.19763 -10.19242 -10.19180 Alpha occ. eigenvalues -- -1.08062 -1.03802 -1.02212 -0.98362 -0.92163 Alpha occ. eigenvalues -- -0.89711 -0.85099 -0.84978 -0.81316 -0.77306 Alpha occ. eigenvalues -- -0.76476 -0.75657 -0.74426 -0.72189 -0.70826 Alpha occ. eigenvalues -- -0.68795 -0.64497 -0.62553 -0.61717 -0.60921 Alpha occ. eigenvalues -- -0.58023 -0.57072 -0.55560 -0.54685 -0.53444 Alpha occ. eigenvalues -- -0.51654 -0.50200 -0.49440 -0.48980 -0.47423 Alpha occ. eigenvalues -- -0.46018 -0.45449 -0.44969 -0.44610 -0.44495 Alpha occ. eigenvalues -- -0.44019 -0.43332 -0.43032 -0.42891 -0.42550 Alpha occ. eigenvalues -- -0.42409 -0.41708 -0.41351 -0.39673 -0.38050 Alpha occ. eigenvalues -- -0.37445 -0.37217 -0.36788 -0.36683 -0.35649 Alpha occ. eigenvalues -- -0.35549 -0.34697 -0.32427 -0.30029 -0.28489 Alpha occ. eigenvalues -- -0.26660 -0.26354 -0.25895 -0.25101 -0.24388 Alpha occ. eigenvalues -- -0.23079 -0.19749 Alpha virt. eigenvalues -- -0.08615 -0.02988 -0.01336 -0.01110 -0.00112 Alpha virt. eigenvalues -- 0.02058 0.07317 0.09024 0.09710 0.10271 Alpha virt. eigenvalues -- 0.11450 0.13023 0.13242 0.13984 0.14143 Alpha virt. eigenvalues -- 0.14704 0.15114 0.15502 0.15618 0.16096 Alpha virt. eigenvalues -- 0.17033 0.17097 0.17327 0.17371 0.18389 Alpha virt. eigenvalues -- 0.18753 0.19190 0.19958 0.20582 0.22097 Alpha virt. eigenvalues -- 0.23035 0.23506 0.25079 0.26506 0.26668 Alpha virt. eigenvalues -- 0.28157 0.28919 0.29489 0.29737 0.30251 Alpha virt. eigenvalues -- 0.32904 0.33636 0.34337 0.34413 0.35668 Alpha virt. eigenvalues -- 0.39684 0.40826 0.40946 0.42876 0.45335 Alpha virt. eigenvalues -- 0.45950 0.47724 0.49382 0.50130 0.50190 Alpha virt. eigenvalues -- 0.50357 0.50903 0.51452 0.51916 0.52595 Alpha virt. eigenvalues -- 0.54105 0.54180 0.54698 0.55154 0.55564 Alpha virt. eigenvalues -- 0.56006 0.56500 0.56937 0.57727 0.58241 Alpha virt. eigenvalues -- 0.58545 0.58953 0.59471 0.59708 0.60244 Alpha virt. eigenvalues -- 0.60577 0.60702 0.60743 0.61165 0.61333 Alpha virt. eigenvalues -- 0.62480 0.63367 0.64020 0.64740 0.65641 Alpha virt. eigenvalues -- 0.65976 0.66906 0.67352 0.68659 0.68948 Alpha virt. eigenvalues -- 0.70065 0.70589 0.71477 0.74319 0.75060 Alpha virt. eigenvalues -- 0.76195 0.76804 0.79044 0.79451 0.80296 Alpha virt. eigenvalues -- 0.80565 0.81112 0.81268 0.81717 0.81945 Alpha virt. eigenvalues -- 0.82429 0.82713 0.84191 0.84643 0.84780 Alpha virt. eigenvalues -- 0.85329 0.86224 0.86652 0.87808 0.88388 Alpha virt. eigenvalues -- 0.88798 0.89431 0.90314 0.91099 0.91946 Alpha virt. eigenvalues -- 0.92679 0.93950 0.95408 0.96326 0.97062 Alpha virt. eigenvalues -- 0.97360 0.97447 0.99209 0.99373 1.00624 Alpha virt. eigenvalues -- 1.01190 1.01961 1.02493 1.04629 1.04798 Alpha virt. eigenvalues -- 1.05410 1.06108 1.09343 1.11581 1.11778 Alpha virt. eigenvalues -- 1.12877 1.13567 1.14194 1.15955 1.16813 Alpha virt. eigenvalues -- 1.17671 1.18585 1.21526 1.22682 1.23687 Alpha virt. eigenvalues -- 1.24697 1.26514 1.27655 1.27961 1.29569 Alpha virt. eigenvalues -- 1.30291 1.30802 1.31324 1.33241 1.33874 Alpha virt. eigenvalues -- 1.34898 1.36168 1.36259 1.37208 1.38690 Alpha virt. eigenvalues -- 1.38900 1.39279 1.40259 1.40835 1.40989 Alpha virt. eigenvalues -- 1.41348 1.41539 1.42917 1.44149 1.44559 Alpha virt. eigenvalues -- 1.46117 1.49871 1.53514 1.55065 1.55734 Alpha virt. eigenvalues -- 1.61033 1.64014 1.64534 1.65490 1.66749 Alpha virt. eigenvalues -- 1.68804 1.70110 1.71901 1.72603 1.74467 Alpha virt. eigenvalues -- 1.75356 1.75855 1.76284 1.76888 1.77807 Alpha virt. eigenvalues -- 1.78037 1.79274 1.80719 1.81835 1.82685 Alpha virt. eigenvalues -- 1.84558 1.85206 1.85487 1.86413 1.86886 Alpha virt. eigenvalues -- 1.87422 1.88130 1.89255 1.90159 1.90457 Alpha virt. eigenvalues -- 1.91538 1.92051 1.93686 1.96208 1.96322 Alpha virt. eigenvalues -- 1.96797 1.97506 1.97636 1.98453 1.98631 Alpha virt. eigenvalues -- 1.98937 1.99821 2.00448 2.00807 2.01662 Alpha virt. eigenvalues -- 2.02137 2.02539 2.03417 2.03827 2.04462 Alpha virt. eigenvalues -- 2.05306 2.06671 2.07970 2.09002 2.09400 Alpha virt. eigenvalues -- 2.10108 2.11071 2.12177 2.13712 2.14998 Alpha virt. eigenvalues -- 2.15909 2.16605 2.20431 2.21822 2.24898 Alpha virt. eigenvalues -- 2.25521 2.25729 2.27645 2.28271 2.28913 Alpha virt. eigenvalues -- 2.30678 2.32430 2.32714 2.34219 2.35336 Alpha virt. eigenvalues -- 2.36417 2.37611 2.37819 2.38148 2.38964 Alpha virt. eigenvalues -- 2.40621 2.40896 2.41256 2.41986 2.43614 Alpha virt. eigenvalues -- 2.43694 2.44100 2.45423 2.46063 2.46736 Alpha virt. eigenvalues -- 2.47223 2.48962 2.49533 2.50170 2.50544 Alpha virt. eigenvalues -- 2.50979 2.52517 2.54215 2.56365 2.57254 Alpha virt. eigenvalues -- 2.57339 2.58185 2.59110 2.59606 2.61439 Alpha virt. eigenvalues -- 2.62063 2.62979 2.63674 2.65113 2.65333 Alpha virt. eigenvalues -- 2.67718 2.68910 2.69493 2.71035 2.72629 Alpha virt. eigenvalues -- 2.73867 2.74388 2.76114 2.76511 2.77483 Alpha virt. eigenvalues -- 2.79061 2.80551 2.81401 2.83417 2.84292 Alpha virt. eigenvalues -- 2.85871 2.86813 2.88052 2.89560 2.92390 Alpha virt. eigenvalues -- 2.93999 2.97337 2.98058 3.00811 3.04128 Alpha virt. eigenvalues -- 3.04966 3.07332 3.10525 3.11270 3.13421 Alpha virt. eigenvalues -- 3.17355 3.18903 3.19631 3.20649 3.23543 Alpha virt. eigenvalues -- 3.23826 3.24523 3.24989 3.29349 3.33419 Alpha virt. eigenvalues -- 3.35191 3.38462 3.41168 3.41783 3.42177 Alpha virt. eigenvalues -- 3.44510 3.47169 3.47700 3.47856 3.51034 Alpha virt. eigenvalues -- 3.59427 3.85450 3.88583 3.98971 4.01044 Alpha virt. eigenvalues -- 4.10152 4.12512 4.12866 4.14286 4.15588 Alpha virt. eigenvalues -- 4.17499 4.19620 4.22110 4.26458 4.32628 Alpha virt. eigenvalues -- 4.35177 4.41788 4.43619 4.44480 4.44636 Alpha virt. eigenvalues -- 4.48245 4.51685 4.54967 4.67616 4.79771 Alpha virt. eigenvalues -- 4.83018 4.89902 4.96719 Beta occ. eigenvalues -- -19.14180 -19.12871 -14.42605 -14.41713 -14.36349 Beta occ. eigenvalues -- -14.34165 -10.29917 -10.27661 -10.26501 -10.25493 Beta occ. eigenvalues -- -10.24494 -10.24229 -10.23464 -10.22586 -10.20527 Beta occ. eigenvalues -- -10.20502 -10.20307 -10.20107 -10.20044 -10.19954 Beta occ. eigenvalues -- -10.19912 -10.19774 -10.19763 -10.19242 -10.19180 Beta occ. eigenvalues -- -1.08062 -1.03802 -1.02212 -0.98362 -0.92163 Beta occ. eigenvalues -- -0.89711 -0.85099 -0.84978 -0.81316 -0.77306 Beta occ. eigenvalues -- -0.76476 -0.75657 -0.74426 -0.72189 -0.70826 Beta occ. eigenvalues -- -0.68795 -0.64497 -0.62553 -0.61717 -0.60921 Beta occ. eigenvalues -- -0.58023 -0.57072 -0.55560 -0.54685 -0.53444 Beta occ. eigenvalues -- -0.51654 -0.50200 -0.49440 -0.48980 -0.47423 Beta occ. eigenvalues -- -0.46018 -0.45449 -0.44969 -0.44610 -0.44495 Beta occ. eigenvalues -- -0.44019 -0.43332 -0.43032 -0.42891 -0.42550 Beta occ. eigenvalues -- -0.42409 -0.41708 -0.41351 -0.39673 -0.38050 Beta occ. eigenvalues -- -0.37445 -0.37217 -0.36788 -0.36683 -0.35649 Beta occ. eigenvalues -- -0.35549 -0.34697 -0.32427 -0.30029 -0.28489 Beta occ. eigenvalues -- -0.26660 -0.26354 -0.25895 -0.25101 -0.24388 Beta occ. eigenvalues -- -0.23079 -0.19749 Beta virt. eigenvalues -- -0.08615 -0.02988 -0.01336 -0.01110 -0.00112 Beta virt. eigenvalues -- 0.02058 0.07317 0.09024 0.09710 0.10271 Beta virt. eigenvalues -- 0.11450 0.13023 0.13242 0.13984 0.14143 Beta virt. eigenvalues -- 0.14704 0.15114 0.15502 0.15618 0.16096 Beta virt. eigenvalues -- 0.17033 0.17097 0.17327 0.17371 0.18389 Beta virt. eigenvalues -- 0.18753 0.19190 0.19958 0.20582 0.22097 Beta virt. eigenvalues -- 0.23035 0.23506 0.25079 0.26506 0.26668 Beta virt. eigenvalues -- 0.28157 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-0.000000 0.000000 -0.000000 22 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 23 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 24 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 25 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 26 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 27 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 29 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 N -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 31 N -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 32 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 33 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 34 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 35 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 36 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 38 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 41 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 37 38 39 40 41 1 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 3 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 4 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 5 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 C -0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 8 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 9 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 10 H 0.000000 -0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 -0.000000 0.000000 0.000000 12 N -0.000000 0.000000 0.000000 0.000000 -0.000000 13 N 0.000000 -0.000000 -0.000000 0.000000 -0.000000 14 O -0.000000 0.000000 0.000000 0.000000 -0.000000 15 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 16 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 17 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 18 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 -0.000000 20 C -0.000000 0.000000 0.000000 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 22 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 24 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 25 H 0.000000 0.000000 -0.000000 0.000000 0.000000 26 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 28 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 29 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 30 N -0.000000 0.000000 0.000000 0.000000 -0.000000 31 N 0.000000 -0.000000 0.000000 -0.000000 -0.000000 32 O 0.000000 -0.000000 -0.000000 0.000000 0.000000 33 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 34 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 35 C 0.000000 0.000000 0.000000 0.000000 -0.000000 36 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 37 H -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 39 H 0.000000 0.000000 0.000000 0.000000 -0.000000 40 H 0.000000 0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C -0.112600 0.000000 2 C -0.086539 -0.000000 3 C 0.226970 -0.000000 4 C -0.089445 0.000000 5 C -0.111466 -0.000000 6 C -0.088458 0.000000 7 H 0.112692 -0.000000 8 H 0.116110 -0.000000 9 H 0.122176 -0.000000 10 H 0.113506 -0.000000 11 H 0.109259 -0.000000 12 N -0.417492 0.000000 13 N -0.331022 -0.000000 14 O -0.613151 -0.000000 15 C 0.358038 0.000000 16 C -0.385305 0.000000 17 C -0.188394 -0.000000 18 C 0.080214 -0.000000 19 C 0.637758 0.000000 20 C 0.468935 -0.000000 21 C 0.330498 -0.000000 22 C 0.032278 0.000000 23 C 0.316794 -0.000000 24 H 0.153202 -0.000000 25 H 0.155219 0.000000 26 H 0.151990 -0.000000 27 H 0.160237 0.000000 28 H 0.152720 0.000000 29 H 0.151999 -0.000000 30 N -0.590789 -0.000000 31 N -0.696846 -0.000000 32 O -0.523257 -0.000000 33 C -0.127032 0.000000 34 C -0.115978 -0.000000 35 C -0.095783 0.000000 36 C -0.126702 -0.000000 37 H 0.115732 -0.000000 38 H 0.301715 -0.000000 39 H 0.113405 0.000000 40 H 0.113649 0.000000 41 H 0.105162 0.000000 Sum of Mulliken charges = -0.00000 -0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.000092 0.000000 2 C 0.029571 -0.000000 3 C 0.226970 -0.000000 4 C 0.032731 0.000000 5 C 0.002041 -0.000000 6 C 0.020801 0.000000 12 N -0.417492 0.000000 13 N -0.331022 -0.000000 14 O -0.613151 -0.000000 15 C 0.358038 0.000000 16 C 0.075106 0.000000 17 C 0.276562 -0.000000 18 C 0.080214 -0.000000 19 C 0.637758 0.000000 20 C 0.468935 -0.000000 21 C 0.330498 -0.000000 22 C 0.032278 0.000000 23 C 0.316794 -0.000000 30 N -0.590789 -0.000000 31 N -0.395131 -0.000000 32 O -0.523257 -0.000000 33 C -0.013383 0.000000 34 C -0.010816 -0.000000 35 C 0.017622 0.000000 36 C -0.010970 -0.000000 Electronic spatial extent (au): = 10906.1327 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.7994 Y= -0.7220 Z= -1.3196 Tot= 8.9270 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.7968 YY= -130.8928 ZZ= -140.1897 XY= 27.6172 XZ= 2.4029 YZ= -1.4859 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.8296 YY= -2.2664 ZZ= -11.5632 XY= 27.6172 XZ= 2.4029 YZ= -1.4859 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 83.2015 YYY= -3.2400 ZZZ= -1.8874 XYY= 78.6444 XXY= -79.8607 XXZ= 14.2412 XZZ= 28.6333 YZZ= 9.2624 YYZ= -21.7896 XYZ= 0.2132 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10273.9524 YYYY= -2700.4656 ZZZZ= -363.5295 XXXY= 236.8903 XXXZ= 150.4289 YYYX= 238.8734 YYYZ= 12.8698 ZZZX= 0.8826 ZZZY= 3.6479 XXYY= -2167.0059 XXZZ= -1990.1426 YYZZ= -545.6246 XXYZ= -39.8832 YYXZ= -12.9179 ZZXY= -21.1915 N-N= 2.025964721400D+03 E-N=-6.616814331870D+03 KE= 1.092784609987D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00000 -0.00000 -0.00000 -0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 3 C(13) 0.00000 0.00000 0.00000 0.00000 4 C(13) -0.00000 -0.00000 -0.00000 -0.00000 5 C(13) -0.00000 -0.00000 -0.00000 -0.00000 6 C(13) 0.00000 0.00000 0.00000 0.00000 7 H(1) -0.00000 -0.00000 -0.00000 -0.00000 8 H(1) -0.00000 -0.00000 -0.00000 -0.00000 9 H(1) -0.00000 -0.00000 -0.00000 -0.00000 10 H(1) 0.00000 0.00000 0.00000 0.00000 11 H(1) -0.00000 -0.00000 -0.00000 -0.00000 12 N(14) 0.00000 0.00000 0.00000 0.00000 13 N(14) 0.00000 0.00000 0.00000 0.00000 14 O(17) 0.00000 -0.00000 -0.00000 -0.00000 15 C(13) 0.00000 0.00000 0.00000 0.00000 16 C(13) -0.00000 -0.00000 -0.00000 -0.00000 17 C(13) 0.00000 0.00000 0.00000 0.00000 18 C(13) 0.00000 0.00000 0.00000 0.00000 19 C(13) 0.00000 0.00000 0.00000 0.00000 20 C(13) -0.00000 -0.00000 -0.00000 -0.00000 21 C(13) -0.00000 -0.00000 -0.00000 -0.00000 22 C(13) -0.00000 -0.00000 -0.00000 -0.00000 23 C(13) -0.00000 -0.00000 -0.00000 -0.00000 24 H(1) -0.00000 -0.00000 -0.00000 -0.00000 25 H(1) -0.00000 -0.00000 -0.00000 -0.00000 26 H(1) 0.00000 0.00000 0.00000 0.00000 27 H(1) 0.00000 0.00000 0.00000 0.00000 28 H(1) -0.00000 -0.00000 -0.00000 -0.00000 29 H(1) 0.00000 0.00000 0.00000 0.00000 30 N(14) -0.00000 -0.00000 -0.00000 -0.00000 31 N(14) -0.00000 -0.00000 -0.00000 -0.00000 32 O(17) -0.00000 0.00000 0.00000 0.00000 33 C(13) 0.00000 0.00000 0.00000 0.00000 34 C(13) -0.00000 -0.00000 -0.00000 -0.00000 35 C(13) 0.00000 0.00000 0.00000 0.00000 36 C(13) -0.00000 -0.00000 -0.00000 -0.00000 37 H(1) -0.00000 -0.00000 -0.00000 -0.00000 38 H(1) -0.00000 -0.00000 -0.00000 -0.00000 39 H(1) 0.00000 0.00000 0.00000 0.00000 40 H(1) 0.00000 0.00000 0.00000 0.00000 41 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 18 Atom 0.000000 0.000000 0.000000 19 Atom 0.000000 0.000000 0.000000 20 Atom 0.000000 0.000000 0.000000 21 Atom 0.000000 0.000000 0.000000 22 Atom 0.000000 0.000000 0.000000 23 Atom 0.000000 0.000000 0.000000 24 Atom 0.000000 0.000000 0.000000 25 Atom 0.000000 0.000000 0.000000 26 Atom 0.000000 0.000000 0.000000 27 Atom 0.000000 0.000000 0.000000 28 Atom 0.000000 0.000000 0.000000 29 Atom 0.000000 0.000000 0.000000 30 Atom 0.000000 0.000000 0.000000 31 Atom 0.000000 0.000000 0.000000 32 Atom 0.000000 0.000000 0.000000 33 Atom 0.000000 0.000000 0.000000 34 Atom 0.000000 0.000000 0.000000 35 Atom 0.000000 0.000000 0.000000 36 Atom 0.000000 0.000000 0.000000 37 Atom 0.000000 0.000000 0.000000 38 Atom 0.000000 0.000000 0.000000 39 Atom 0.000000 0.000000 0.000000 40 Atom 0.000000 0.000000 0.000000 41 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 18 Atom 0.000000 0.000000 0.000000 19 Atom 0.000000 0.000000 0.000000 20 Atom 0.000000 0.000000 0.000000 21 Atom 0.000000 0.000000 0.000000 22 Atom 0.000000 0.000000 0.000000 23 Atom 0.000000 0.000000 0.000000 24 Atom 0.000000 0.000000 0.000000 25 Atom 0.000000 0.000000 0.000000 26 Atom 0.000000 0.000000 0.000000 27 Atom 0.000000 0.000000 0.000000 28 Atom 0.000000 0.000000 0.000000 29 Atom 0.000000 0.000000 0.000000 30 Atom 0.000000 0.000000 0.000000 31 Atom 0.000000 0.000000 0.000000 32 Atom 0.000000 0.000000 0.000000 33 Atom 0.000000 0.000000 0.000000 34 Atom 0.000000 0.000000 0.000000 35 Atom 0.000000 0.000000 0.000000 36 Atom 0.000000 0.000000 0.000000 37 Atom 0.000000 0.000000 0.000000 38 Atom 0.000000 0.000000 0.000000 39 Atom 0.000000 0.000000 0.000000 40 Atom 0.000000 0.000000 0.000000 41 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 10 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 11 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 12 N(14) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 13 N(14) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 -0.000 -0.000 -0.000 1.0000 0.0000 0.0000 14 O(17) Bbb 0.0000 -0.000 -0.000 -0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 -0.000 -0.000 -0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 15 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 16 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 17 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 18 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 19 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 20 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 21 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 22 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 23 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 24 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 25 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 26 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 27 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 28 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 29 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 30 N(14) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 31 N(14) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 -0.000 -0.000 -0.000 1.0000 0.0000 0.0000 32 O(17) Bbb 0.0000 -0.000 -0.000 -0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 -0.000 -0.000 -0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 33 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 34 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 35 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 36 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 37 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 38 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 39 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 40 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 41 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001136 -0.000000114 0.000004153 2 6 -0.000004943 0.000002187 -0.000005905 3 6 0.000008290 0.000003523 -0.000007369 4 6 0.000003243 0.000000240 0.000004115 5 6 0.000000139 0.000002455 0.000001892 6 6 -0.000002440 0.000001780 0.000002369 7 1 -0.000001225 0.000001810 0.000002506 8 1 -0.000005337 0.000005386 0.000003589 9 1 0.000001376 0.000002328 0.000001464 10 1 0.000000899 0.000002031 0.000002562 11 1 -0.000000221 0.000002313 0.000003110 12 7 0.000000064 0.000002060 0.000001888 13 7 -0.000002738 -0.000000098 -0.000008248 14 8 0.000021952 0.000019507 -0.000014958 15 6 -0.000000176 0.000000870 -0.000005102 16 6 0.000000259 -0.000002599 -0.000001479 17 6 0.000005278 -0.000004847 0.000005714 18 6 -0.000014252 -0.000032627 0.000029042 19 6 -0.000021379 -0.000004462 0.000001310 20 6 0.000015818 -0.000023877 0.000029394 21 6 -0.000009939 -0.000002894 -0.000009092 22 6 -0.000017943 0.000003546 -0.000011399 23 6 0.000009336 -0.000006515 0.000001827 24 1 0.000001105 -0.000000230 -0.000001893 25 1 0.000000668 -0.000000191 0.000000379 26 1 0.000000574 -0.000000238 -0.000000358 27 1 0.000000738 -0.000004337 -0.000001416 28 1 0.000002478 0.000001056 0.000008556 29 1 -0.000000143 0.000006575 0.000000336 30 7 0.000016528 0.000035186 -0.000023743 31 7 -0.000012295 0.000007596 -0.000007340 32 8 0.000010896 -0.000006961 0.000009626 33 6 0.000005667 0.000003600 -0.000003948 34 6 0.000019793 -0.000005099 0.000012549 35 6 -0.000021667 0.000000996 -0.000014684 36 6 -0.000000651 -0.000002771 -0.000000516 37 1 0.000000168 -0.000000005 -0.000001068 38 1 -0.000009239 -0.000001702 -0.000001578 39 1 -0.000000740 -0.000001209 -0.000001100 40 1 0.000000416 -0.000001907 -0.000003035 41 1 0.000000780 -0.000002362 -0.000002150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035186 RMS 0.000009429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000085299 RMS 0.000010651 Search for a local minimum. Step number 1 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00155 0.00212 0.00230 0.00467 0.00521 Eigenvalues --- 0.00943 0.01003 0.01039 0.01316 0.01483 Eigenvalues --- 0.01575 0.01657 0.01712 0.01719 0.01763 Eigenvalues --- 0.01856 0.01874 0.02040 0.02162 0.02192 Eigenvalues --- 0.02297 0.02386 0.02392 0.02480 0.02682 Eigenvalues --- 0.02702 0.02838 0.02841 0.02849 0.02977 Eigenvalues --- 0.02995 0.04239 0.04433 0.05690 0.05756 Eigenvalues --- 0.06122 0.06181 0.08347 0.10721 0.10824 Eigenvalues --- 0.10971 0.11302 0.11359 0.11630 0.12185 Eigenvalues --- 0.12350 0.12409 0.12417 0.12670 0.12927 Eigenvalues --- 0.13407 0.14652 0.15573 0.15765 0.16541 Eigenvalues --- 0.17196 0.17392 0.17695 0.17891 0.18426 Eigenvalues --- 0.18484 0.19251 0.19291 0.19510 0.19770 Eigenvalues --- 0.19953 0.20822 0.21516 0.21698 0.23493 Eigenvalues --- 0.23858 0.24233 0.25283 0.26555 0.28208 Eigenvalues --- 0.29254 0.30758 0.31222 0.32042 0.33378 Eigenvalues --- 0.33537 0.33695 0.34291 0.34477 0.35074 Eigenvalues --- 0.35358 0.35517 0.35797 0.35972 0.36045 Eigenvalues --- 0.36077 0.36148 0.36319 0.36336 0.36429 Eigenvalues --- 0.36453 0.36601 0.36737 0.37665 0.39666 Eigenvalues --- 0.40082 0.41658 0.41750 0.42343 0.43465 Eigenvalues --- 0.43895 0.44991 0.46776 0.46923 0.47207 Eigenvalues --- 0.49791 0.50690 0.51349 0.64385 0.72054 Eigenvalues --- 0.79684 1.23997 RFO step: Lambda=-6.51606029D-08 EMin= 1.55315113D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00058504 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63561 0.00000 0.00000 0.00001 0.00001 2.63561 R2 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63971 R3 2.05139 -0.00000 0.00000 0.00000 0.00000 2.05139 R4 2.64236 0.00001 0.00000 0.00001 0.00001 2.64236 R5 2.04718 -0.00000 0.00000 -0.00002 -0.00002 2.04716 R6 2.64532 0.00000 0.00000 0.00001 0.00001 2.64532 R7 2.69592 0.00000 0.00000 0.00004 0.00004 2.69596 R8 2.63619 0.00000 0.00000 -0.00000 -0.00000 2.63619 R9 2.05004 0.00000 0.00000 -0.00000 -0.00000 2.05003 R10 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939 R11 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R12 2.05121 -0.00000 0.00000 -0.00000 -0.00000 2.05121 R13 2.65587 0.00002 0.00000 0.00003 0.00003 2.65590 R14 2.64493 -0.00001 0.00000 0.00002 0.00002 2.64495 R15 2.57898 0.00000 0.00000 -0.00002 -0.00002 2.57896 R16 2.77088 0.00000 0.00000 -0.00000 -0.00000 2.77088 R17 2.34945 0.00002 0.00000 0.00002 0.00002 2.34948 R18 2.81501 0.00000 0.00000 0.00000 0.00000 2.81501 R19 2.62500 -0.00001 0.00000 -0.00004 -0.00004 2.62496 R20 2.05988 0.00000 0.00000 0.00000 0.00000 2.05989 R21 2.07077 -0.00000 0.00000 -0.00000 -0.00000 2.07077 R22 2.06755 0.00000 0.00000 0.00000 0.00000 2.06755 R23 2.05798 0.00000 0.00000 0.00001 0.00001 2.05798 R24 2.06971 -0.00001 0.00000 -0.00002 -0.00002 2.06969 R25 2.05804 -0.00000 0.00000 -0.00000 -0.00000 2.05803 R26 2.76487 -0.00000 0.00000 0.00003 0.00003 2.76490 R27 2.60590 0.00001 0.00000 0.00006 0.00006 2.60596 R28 2.88874 -0.00001 0.00000 -0.00001 -0.00001 2.88873 R29 2.43069 -0.00003 0.00000 -0.00004 -0.00004 2.43065 R30 2.61555 0.00001 0.00000 0.00004 0.00004 2.61559 R31 2.77203 0.00001 0.00000 0.00002 0.00002 2.77205 R32 2.31497 0.00002 0.00000 0.00002 0.00002 2.31499 R33 2.67000 -0.00000 0.00000 -0.00003 -0.00003 2.66997 R34 2.63730 0.00001 0.00000 0.00002 0.00002 2.63732 R35 2.62427 -0.00001 0.00000 -0.00003 -0.00003 2.62424 R36 2.63717 -0.00000 0.00000 0.00001 0.00001 2.63718 R37 1.93721 0.00001 0.00000 0.00004 0.00004 1.93726 R38 2.63413 -0.00000 0.00000 -0.00002 -0.00002 2.63412 R39 2.05222 -0.00000 0.00000 -0.00000 -0.00000 2.05222 R40 2.65628 0.00002 0.00000 0.00007 0.00007 2.65635 R41 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R42 2.64088 -0.00000 0.00000 -0.00002 -0.00002 2.64086 R43 2.05258 -0.00000 0.00000 -0.00000 -0.00000 2.05257 R44 2.05020 -0.00000 0.00000 0.00000 0.00000 2.05020 A1 2.10150 0.00000 0.00000 0.00002 0.00002 2.10153 A2 2.08455 -0.00000 0.00000 -0.00002 -0.00002 2.08453 A3 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A4 2.08422 -0.00000 0.00000 -0.00001 -0.00001 2.08421 A5 2.11140 -0.00000 0.00000 -0.00001 -0.00001 2.11139 A6 2.08756 0.00000 0.00000 0.00003 0.00003 2.08758 A7 2.10468 -0.00000 0.00000 -0.00001 -0.00001 2.10467 A8 2.07065 0.00002 0.00000 0.00010 0.00010 2.07074 A9 2.10777 -0.00002 0.00000 -0.00008 -0.00008 2.10768 A10 2.08438 0.00000 0.00000 0.00002 0.00002 2.08440 A11 2.09116 -0.00000 0.00000 -0.00001 -0.00001 2.09115 A12 2.10762 -0.00000 0.00000 -0.00001 -0.00001 2.10761 A13 2.10050 0.00000 0.00000 -0.00000 -0.00000 2.10050 A14 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08448 A15 2.09811 -0.00000 0.00000 0.00001 0.00001 2.09811 A16 2.09079 -0.00000 0.00000 -0.00001 -0.00001 2.09078 A17 2.09645 0.00000 0.00000 0.00000 0.00000 2.09646 A18 2.09594 0.00000 0.00000 0.00001 0.00001 2.09595 A19 2.09394 0.00000 0.00000 -0.00011 -0.00011 2.09383 A20 2.16360 -0.00000 0.00000 -0.00016 -0.00016 2.16344 A21 1.91605 -0.00000 0.00000 -0.00006 -0.00006 1.91599 A22 1.87412 0.00000 0.00000 0.00004 0.00004 1.87417 A23 2.04397 0.00001 0.00000 0.00008 0.00008 2.04405 A24 2.14706 -0.00001 0.00000 -0.00004 -0.00004 2.14702 A25 2.13172 0.00001 0.00000 0.00001 0.00001 2.13172 A26 1.92680 -0.00001 0.00000 -0.00001 -0.00001 1.92679 A27 2.22443 0.00000 0.00000 0.00000 0.00000 2.22443 A28 1.89333 -0.00000 0.00000 -0.00001 -0.00001 1.89332 A29 1.94392 0.00000 0.00000 0.00001 0.00001 1.94393 A30 1.94464 -0.00000 0.00000 -0.00001 -0.00001 1.94463 A31 1.89207 -0.00000 0.00000 0.00001 0.00001 1.89208 A32 1.90672 0.00000 0.00000 -0.00000 -0.00000 1.90672 A33 1.88229 -0.00000 0.00000 -0.00000 -0.00000 1.88228 A34 1.88672 0.00001 0.00000 0.00004 0.00004 1.88676 A35 1.94024 0.00000 0.00000 0.00004 0.00004 1.94028 A36 1.90941 -0.00001 0.00000 -0.00008 -0.00008 1.90933 A37 1.91759 -0.00001 0.00000 -0.00005 -0.00005 1.91754 A38 1.89470 0.00000 0.00000 0.00002 0.00002 1.89472 A39 1.91442 0.00000 0.00000 0.00004 0.00004 1.91446 A40 1.86623 0.00002 0.00000 0.00000 0.00000 1.86624 A41 2.10966 0.00005 0.00000 0.00008 0.00008 2.10974 A42 2.30708 -0.00006 0.00000 -0.00008 -0.00008 2.30700 A43 2.13925 0.00003 0.00000 0.00001 0.00001 2.13926 A44 1.83419 -0.00000 0.00000 0.00002 0.00002 1.83421 A45 2.30919 -0.00003 0.00000 -0.00004 -0.00004 2.30916 A46 2.12800 0.00004 0.00000 0.00009 0.00009 2.12809 A47 1.86442 0.00001 0.00000 -0.00000 -0.00000 1.86442 A48 2.29074 -0.00005 0.00000 -0.00009 -0.00009 2.29065 A49 1.82528 -0.00001 0.00000 -0.00001 -0.00001 1.82526 A50 2.19609 0.00000 0.00000 0.00000 0.00000 2.19609 A51 2.26182 0.00000 0.00000 0.00001 0.00001 2.26183 A52 1.87647 0.00001 0.00000 0.00001 0.00001 1.87648 A53 2.29534 -0.00000 0.00000 -0.00001 -0.00001 2.29533 A54 2.11137 -0.00000 0.00000 0.00000 0.00000 2.11137 A55 1.92676 0.00000 0.00000 0.00001 0.00001 1.92677 A56 2.10761 0.00001 0.00000 0.00001 0.00001 2.10762 A57 2.24881 -0.00001 0.00000 -0.00002 -0.00002 2.24879 A58 2.21085 -0.00009 0.00000 -0.00002 -0.00002 2.21083 A59 1.93173 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A60 2.11277 -0.00000 0.00000 -0.00002 -0.00002 2.11275 A61 2.23534 0.00000 0.00000 0.00005 0.00005 2.23539 A62 2.07094 0.00000 0.00000 -0.00000 -0.00000 2.07094 A63 2.09429 0.00000 0.00000 -0.00000 -0.00000 2.09429 A64 2.11795 -0.00000 0.00000 0.00000 0.00000 2.11795 A65 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A66 2.10016 0.00000 0.00000 0.00001 0.00001 2.10016 A67 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001 A68 2.13200 -0.00000 0.00000 -0.00001 -0.00001 2.13199 A69 2.07905 0.00000 0.00000 0.00000 0.00000 2.07905 A70 2.07213 0.00000 0.00000 0.00001 0.00001 2.07214 A71 2.05143 0.00000 0.00000 0.00000 0.00000 2.05144 A72 2.11744 0.00000 0.00000 -0.00000 -0.00000 2.11744 A73 2.11431 -0.00000 0.00000 -0.00000 -0.00000 2.11431 D1 -0.02003 0.00000 0.00000 0.00004 0.00004 -0.01999 D2 3.12418 0.00000 0.00000 0.00010 0.00010 3.12428 D3 3.13614 0.00000 0.00000 0.00001 0.00001 3.13615 D4 -0.00284 0.00000 0.00000 0.00007 0.00007 -0.00277 D5 0.01182 0.00000 0.00000 0.00001 0.00001 0.01183 D6 -3.12859 -0.00000 0.00000 -0.00002 -0.00002 -3.12861 D7 3.13873 0.00000 0.00000 0.00004 0.00004 3.13877 D8 -0.00167 0.00000 0.00000 0.00001 0.00001 -0.00166 D9 0.00761 -0.00000 0.00000 -0.00006 -0.00006 0.00755 D10 -3.11965 -0.00000 0.00000 -0.00001 -0.00001 -3.11967 D11 -3.13657 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0.00070 0.00070 -2.79272 D30 0.98888 0.00001 0.00000 0.00062 0.00062 0.98950 D31 -0.11904 0.00000 0.00000 0.00001 0.00001 -0.11903 D32 -2.61993 0.00000 0.00000 -0.00007 -0.00007 -2.62000 D33 -0.36867 -0.00000 0.00000 -0.00078 -0.00078 -0.36945 D34 2.74112 -0.00000 0.00000 -0.00075 -0.00075 2.74037 D35 -3.02048 -0.00000 0.00000 -0.00008 -0.00008 -3.02056 D36 0.08931 -0.00000 0.00000 -0.00005 -0.00005 0.08926 D37 -3.01954 -0.00000 0.00000 0.00005 0.00005 -3.01949 D38 0.10035 -0.00000 0.00000 0.00003 0.00003 0.10038 D39 -0.56538 0.00001 0.00000 0.00019 0.00019 -0.56519 D40 2.55450 0.00001 0.00000 0.00017 0.00017 2.55467 D41 -3.02962 0.00000 0.00000 0.00080 0.00080 -3.02881 D42 1.14755 0.00000 0.00000 0.00082 0.00082 1.14837 D43 -0.96940 0.00000 0.00000 0.00080 0.00080 -0.96859 D44 0.86021 -0.00000 0.00000 0.00067 0.00067 0.86087 D45 -1.24581 0.00000 0.00000 0.00068 0.00068 -1.24513 D46 2.92043 -0.00000 0.00000 0.00066 0.00066 2.92109 D47 -2.99099 0.00000 0.00000 -0.00021 -0.00021 -2.99120 D48 1.21118 0.00000 0.00000 -0.00023 -0.00023 1.21096 D49 -0.89144 0.00000 0.00000 -0.00023 -0.00023 -0.89166 D50 0.17624 -0.00000 0.00000 -0.00019 -0.00019 0.17605 D51 -1.90478 -0.00000 0.00000 -0.00020 -0.00020 -1.90498 D52 2.27579 -0.00000 0.00000 -0.00020 -0.00020 2.27559 D53 -0.04514 -0.00000 0.00000 -0.00005 -0.00005 -0.04519 D54 3.07707 -0.00000 0.00000 -0.00004 -0.00004 3.07703 D55 3.07330 0.00000 0.00000 -0.00008 -0.00008 3.07322 D56 -0.08768 0.00000 0.00000 -0.00007 -0.00007 -0.08775 D57 -0.02795 0.00000 0.00000 0.00006 0.00006 -0.02789 D58 3.07740 0.00000 0.00000 0.00010 0.00010 3.07750 D59 3.13610 -0.00000 0.00000 0.00004 0.00004 3.13614 D60 -0.04174 0.00000 0.00000 0.00008 0.00008 -0.04166 D61 3.10099 0.00000 0.00000 -0.00000 -0.00000 3.10099 D62 -0.06563 0.00000 0.00000 0.00002 0.00002 -0.06562 D63 -3.13899 -0.00000 0.00000 -0.00008 -0.00008 -3.13907 D64 0.00368 -0.00000 0.00000 -0.00008 -0.00008 0.00360 D65 0.00951 -0.00000 0.00000 -0.00008 -0.00008 0.00943 D66 -3.13101 -0.00000 0.00000 -0.00008 -0.00008 -3.13109 D67 -3.12869 0.00000 0.00000 0.00005 0.00005 -3.12864 D68 0.00412 0.00000 0.00000 0.00005 0.00005 0.00417 D69 -0.01474 0.00000 0.00000 0.00013 0.00013 -0.01461 D70 -3.07528 0.00000 0.00000 -0.00012 -0.00012 -3.07540 D71 3.13464 0.00000 0.00000 0.00013 0.00013 3.13477 D72 0.07410 0.00000 0.00000 -0.00012 -0.00012 0.07399 D73 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D74 3.13770 0.00000 0.00000 0.00005 0.00005 3.13775 D75 3.13936 -0.00000 0.00000 0.00000 0.00000 3.13936 D76 -0.00503 0.00000 0.00000 0.00005 0.00005 -0.00497 D77 -0.00782 0.00000 0.00000 0.00008 0.00008 -0.00774 D78 3.13652 0.00000 0.00000 0.00005 0.00005 3.13657 D79 3.13622 0.00000 0.00000 0.00003 0.00003 3.13625 D80 -0.00263 -0.00000 0.00000 0.00000 0.00000 -0.00263 D81 -3.13706 -0.00000 0.00000 -0.00006 -0.00006 -3.13711 D82 0.00328 -0.00000 0.00000 -0.00004 -0.00004 0.00323 D83 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D84 -3.14142 0.00000 0.00000 0.00002 0.00002 -3.14141 D85 0.01460 -0.00000 0.00000 -0.00013 -0.00013 0.01447 D86 3.06797 -0.00000 0.00000 0.00013 0.00013 3.06810 D87 -3.13002 -0.00000 0.00000 -0.00010 -0.00010 -3.13012 D88 -0.07666 0.00000 0.00000 0.00016 0.00016 -0.07649 D89 0.00172 -0.00000 0.00000 -0.00001 -0.00001 0.00171 D90 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D91 -3.13657 -0.00000 0.00000 -0.00004 -0.00004 -3.13661 D92 0.00430 -0.00000 0.00000 -0.00004 -0.00004 0.00427 D93 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D94 3.14147 0.00000 0.00000 0.00001 0.00001 3.14148 D95 -3.13975 -0.00000 0.00000 -0.00002 -0.00002 -3.13976 D96 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D97 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D98 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D99 3.14083 -0.00000 0.00000 -0.00001 -0.00001 3.14081 D100 -0.00034 -0.00000 0.00000 -0.00001 -0.00001 -0.00036 D101 0.00029 0.00000 0.00000 0.00001 0.00001 0.00030 D102 -3.14058 -0.00000 0.00000 0.00000 0.00000 -3.14058 D103 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D104 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002363 0.001800 NO RMS Displacement 0.000585 0.001200 YES Predicted change in Energy=-3.258030D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378261 -3.283265 -0.747458 2 6 0 1.724651 -3.536844 -0.486424 3 6 0 2.161259 -3.632069 0.838525 4 6 0 1.258730 -3.484276 1.898319 5 6 0 -0.089655 -3.255480 1.623434 6 6 0 -0.532561 -3.149070 0.303093 7 1 0 0.039919 -3.204217 -1.775898 8 1 0 2.435942 -3.658369 -1.294424 9 1 0 1.614253 -3.542238 2.921599 10 1 0 -0.790745 -3.147591 2.445170 11 1 0 -1.581484 -2.963748 0.094228 12 7 0 3.546670 -3.864866 1.087015 13 7 0 3.941431 -4.637931 2.192367 14 8 0 4.416830 -2.078698 -0.109151 15 6 0 5.246438 -4.337179 2.455023 16 6 0 6.042874 -5.082888 3.469237 17 6 0 3.400906 -5.997866 2.284034 18 6 0 5.677705 -3.299060 1.639040 19 6 0 4.563274 -2.962800 0.752640 20 6 0 7.470616 -1.842007 1.058340 21 6 0 8.897007 -1.346707 1.296783 22 6 0 9.099974 -0.304367 0.284783 23 6 0 7.908719 -0.205317 -0.468444 24 1 0 6.993517 -4.568082 3.608701 25 1 0 6.249263 -6.107620 3.140430 26 1 0 5.518299 -5.137557 4.427822 27 1 0 3.703921 -6.418613 3.241718 28 1 0 3.771349 -6.626608 1.467336 29 1 0 2.313065 -5.957636 2.251724 30 7 0 6.943767 -2.770013 1.776432 31 7 0 6.969002 -1.119348 -0.010259 32 8 0 9.665532 -1.760655 2.156280 33 6 0 10.196540 0.512387 0.005162 34 6 0 10.095194 1.434452 -1.035281 35 6 0 8.904684 1.526631 -1.776982 36 6 0 7.797965 0.715878 -1.510871 37 1 0 6.887315 0.800299 -2.094516 38 1 0 5.999001 -1.237954 -0.320044 39 1 0 8.839558 2.250355 -2.584298 40 1 0 11.104491 0.422704 0.594191 41 1 0 10.930953 2.082905 -1.275972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394707 0.000000 3 C 2.411657 1.398279 0.000000 4 C 2.795670 2.430401 1.399845 0.000000 5 C 2.416784 2.796851 2.413403 1.395010 0.000000 6 C 1.396876 2.422543 2.788663 2.421948 1.396706 7 H 1.085547 2.147488 3.393869 3.881212 3.402187 8 H 2.161927 1.083313 2.150724 3.407308 3.880059 9 H 3.880300 3.409816 2.155571 1.084831 2.161196 10 H 3.402625 3.882394 3.395638 2.147732 1.085550 11 H 2.156646 3.405308 3.874113 3.404777 2.156184 12 N 3.707070 2.429623 1.426642 2.457180 3.725850 13 N 4.813925 3.647250 2.452276 2.935007 4.299362 14 O 4.262448 3.084859 2.898043 3.997397 4.969415 15 C 5.921635 4.657857 3.553671 4.115723 5.507767 16 C 7.287456 6.056779 4.908408 5.283122 6.659905 17 C 5.069062 4.067173 3.036975 3.325031 4.487883 18 C 5.812033 4.494527 3.621755 4.430448 5.767546 19 C 4.457278 3.150014 2.494990 3.536174 4.742752 20 C 7.459198 6.186669 5.607308 6.479979 7.712000 21 C 8.972080 7.708387 7.127635 7.954516 9.192944 22 C 9.274030 8.089441 7.715309 8.613967 9.744247 23 C 8.139989 7.024393 6.817924 7.783026 8.812119 24 H 8.024244 6.752367 5.648072 6.081761 7.472318 25 H 7.586918 6.343112 5.304611 5.773230 7.114623 26 H 7.526083 6.411230 5.139968 5.222610 6.546446 27 H 6.066626 5.110885 3.989984 4.048952 5.197641 28 H 5.253218 4.189606 3.457609 4.046387 5.127984 29 H 4.459913 3.701881 2.725516 2.711831 3.670076 30 N 7.052611 5.740010 4.949262 5.731027 7.051817 31 N 6.975950 5.794328 5.490774 6.468598 7.553586 32 O 9.849033 8.555485 7.845558 8.585554 9.883426 33 C 10.553294 9.402703 9.079468 9.972051 11.073456 34 C 10.805484 9.750949 9.598338 10.530099 11.523688 35 C 9.843521 8.880157 8.884078 9.852798 10.739160 36 C 8.463330 7.484670 7.496450 8.486782 9.370705 37 H 7.801144 6.931801 7.112258 8.122886 8.885415 38 H 5.996557 4.856196 4.669296 5.695372 6.702182 39 H 10.275626 9.408222 9.535109 10.509462 11.302658 40 H 11.427434 10.238513 9.822539 10.672593 11.827818 41 H 11.850503 10.814849 10.678931 11.602652 12.584066 6 7 8 9 10 6 C 0.000000 7 H 2.157077 0.000000 8 H 3.409319 2.485759 0.000000 9 H 3.408807 4.965810 4.296919 0.000000 10 H 2.157581 4.302398 4.965579 2.483294 0.000000 11 H 1.085453 2.486794 4.307036 4.305974 2.487166 12 N 4.215095 4.574935 2.635832 2.684031 4.601331 13 N 5.079632 5.746691 3.922212 2.673590 4.967748 14 O 5.080563 4.816865 2.797168 4.379708 5.897960 15 C 6.280066 6.803832 4.734767 3.747318 6.153275 16 C 7.549866 8.190013 6.142612 4.720826 7.175824 17 C 5.245181 5.965212 4.382894 3.103019 5.071487 18 C 6.354105 6.592073 4.386723 4.267990 6.520249 19 C 5.119016 5.187729 3.033122 3.706327 5.618214 20 C 8.144302 8.068691 5.846589 6.376481 8.478086 21 C 9.651564 9.557182 7.335087 7.778104 9.920410 22 C 10.043824 9.733454 7.625782 8.571618 10.515585 23 C 8.973080 8.521787 6.523580 7.889724 9.634667 24 H 8.341612 8.899806 6.755716 5.519144 7.997896 25 H 7.924432 8.435400 6.340991 5.302112 7.668564 26 H 7.588173 8.499211 6.665810 4.478317 6.906151 27 H 6.105179 6.995264 5.459240 3.569695 5.615702 28 H 5.654412 6.012894 4.268614 4.035007 5.820002 29 H 4.447785 5.382401 4.228107 2.602156 4.191350 30 N 7.629541 7.776290 5.526284 5.505584 7.772545 31 N 7.777623 7.448245 5.352041 6.568069 8.387883 32 O 10.457682 10.497539 8.232597 8.281477 10.551815 33 C 11.340575 10.960942 8.905672 9.929816 11.835097 34 C 11.651141 11.098392 9.201528 10.599561 12.313096 35 C 10.735478 10.048133 8.304319 10.045919 11.561845 36 C 9.360874 8.696244 6.923307 8.718753 10.214823 37 H 8.740744 7.938796 6.350952 8.474917 9.754342 38 H 6.833883 6.441766 4.416244 5.919796 7.575868 39 H 11.194974 10.384580 8.808127 10.773768 12.131616 40 H 12.176341 11.882618 9.765539 10.545246 12.556662 41 H 12.699574 12.116856 10.253184 11.664594 13.364251 11 12 13 14 15 11 H 0.000000 12 N 5.300528 0.000000 13 N 6.140656 1.405442 0.000000 14 O 6.066667 2.319135 3.474573 0.000000 15 C 7.353922 2.232428 1.364728 3.516244 0.000000 16 C 8.603039 3.659180 2.498890 4.947125 1.489639 17 C 6.230997 2.450263 1.466286 4.703117 2.488595 18 C 7.429313 2.272922 2.261281 2.476945 1.389068 19 C 6.179932 1.399647 2.294681 1.243289 2.292103 20 C 9.172149 4.414762 4.643097 3.277905 3.622647 21 C 10.670508 5.917029 6.015975 4.752310 4.859125 22 C 11.009185 6.645292 7.002086 5.023472 5.985253 23 C 9.898964 5.902476 6.516698 3.978936 5.718975 24 H 9.405107 4.328298 3.365428 5.163213 2.106318 25 H 8.971280 4.068226 2.895668 5.490883 2.147068 26 H 8.597232 4.082653 2.780899 5.581575 2.146265 27 H 7.055373 3.345011 2.080475 5.529143 2.707511 28 H 6.629840 2.796846 2.123543 4.856484 2.897050 29 H 5.365227 2.694071 2.096836 5.004570 3.357363 30 N 8.691791 3.635143 3.560356 3.227808 2.407783 31 N 8.747773 4.522636 5.137915 2.728317 4.404461 32 O 11.497602 6.558315 6.406665 5.725574 5.124073 33 C 12.280606 8.034395 8.392617 6.334969 7.350076 34 C 12.528557 8.687351 9.228235 6.741198 8.306887 35 C 11.559612 8.122747 8.853893 5.993404 8.104128 36 C 10.202453 6.767994 7.566379 4.605057 6.911729 37 H 9.522562 6.560930 7.525286 4.281774 7.055810 38 H 7.785482 3.859327 4.701663 1.804048 4.227592 39 H 11.956566 8.881955 9.708586 6.665401 9.038853 40 H 13.139709 8.703263 8.914797 7.174713 7.774057 41 H 13.561240 9.771761 10.298176 7.817558 9.351551 16 17 18 19 20 16 C 0.000000 17 C 3.036756 0.000000 18 C 2.581669 3.589343 0.000000 19 C 3.750185 3.592755 1.463123 0.000000 20 C 4.284178 5.944411 2.382172 3.130857 0.000000 21 C 5.179255 7.267398 3.780573 4.657155 1.528650 22 C 6.505450 8.300139 4.744905 5.278996 2.370134 23 C 6.540444 7.839013 4.357769 4.504083 2.280736 24 H 1.090044 4.087282 2.687256 4.079227 3.763436 25 H 1.095803 2.976339 3.235562 4.293482 4.901250 26 H 1.094099 3.133578 3.344068 4.375911 5.101529 27 H 2.703077 1.089039 4.024427 4.344725 6.316680 28 H 3.398604 1.095235 3.838783 3.815943 6.061704 29 H 4.019826 1.089065 4.331768 4.034815 6.705438 30 N 3.004428 4.819601 1.379014 2.598473 1.286243 31 N 5.354835 6.464907 3.023041 3.125358 1.384108 32 O 5.087705 7.564114 4.305461 5.426638 2.455555 33 C 7.782021 9.682834 6.133233 6.661031 3.752735 34 C 8.898747 10.539007 7.005164 7.289350 4.691145 35 C 8.910584 10.168651 6.735717 6.738087 4.630694 36 C 7.842673 8.877488 5.526045 5.396238 3.640162 37 H 8.141273 8.805781 5.675151 5.260074 4.154819 38 H 5.398527 6.015652 2.861712 2.487379 2.104869 39 H 9.911770 11.014206 7.657016 7.523214 5.647145 40 H 8.012328 10.169784 6.662825 7.367107 4.306901 41 H 9.887311 11.604917 8.065944 8.373873 5.729562 21 22 23 24 25 21 C 0.000000 22 C 1.466906 0.000000 23 C 2.322824 1.412887 0.000000 24 H 4.398352 5.802143 6.041061 0.000000 25 H 5.751163 7.068169 7.114417 1.772955 0.000000 26 H 5.965703 7.304306 7.349457 1.780878 1.769946 27 H 7.514995 8.674379 8.369628 3.792174 2.566270 28 H 7.360626 8.352449 7.880231 4.382390 3.034576 29 H 8.094497 9.049334 8.473478 5.067433 4.038062 30 N 2.463943 3.599119 3.542353 2.567633 3.671845 31 N 2.340354 2.300497 1.388688 4.999124 5.943713 32 O 1.225038 2.437854 3.520602 4.138942 5.615652 33 C 2.610230 1.395611 2.444079 7.004000 8.320780 34 C 3.822174 2.399275 2.791204 8.198621 9.439840 35 C 4.207631 2.764338 2.388276 8.354859 9.461183 36 C 3.653091 2.441414 1.395537 7.401175 8.401976 37 H 4.488810 3.431794 2.167636 7.833102 8.690864 38 H 3.320301 3.294455 2.176094 5.245365 5.979226 39 H 5.291970 3.850460 3.372481 9.394264 10.456475 40 H 2.915036 2.154635 3.425866 7.134096 8.526529 41 H 4.745339 3.389323 3.875818 9.143253 10.416695 26 27 28 29 30 26 H 0.000000 27 H 2.517919 0.000000 28 H 3.746143 1.787803 0.000000 29 H 3.959982 1.768352 1.785884 0.000000 30 N 3.829764 5.094697 5.003309 5.641830 0.000000 31 N 6.160122 7.022700 6.537445 7.085432 2.432611 32 O 5.810586 7.643007 7.674213 8.466554 2.927643 33 C 8.565496 10.033352 9.715260 10.443056 4.948947 34 C 9.694573 10.991438 10.546790 11.225368 5.959425 35 C 9.714864 10.740679 10.166220 10.756122 5.910422 36 C 8.644516 9.499961 8.887939 9.422157 4.866976 37 H 8.925986 9.524814 8.806530 9.245715 5.266361 38 H 6.162808 6.692739 6.098749 6.517324 2.763150 39 H 10.713628 11.639082 10.995588 11.547871 6.914773 40 H 8.764632 10.420242 10.209317 10.988418 5.376129 41 H 10.675447 12.038078 11.603503 12.302965 6.983240 31 32 33 34 35 31 N 0.000000 32 O 3.518016 0.000000 33 C 3.616600 3.174271 0.000000 34 C 4.164809 4.536449 1.393914 0.000000 35 C 3.724161 5.182247 2.423555 1.405678 0.000000 36 C 2.511388 4.803022 2.844807 2.453527 1.397484 37 H 2.834757 5.687376 3.929696 3.437240 2.167525 38 H 1.025152 4.455205 4.559472 4.942885 4.267153 39 H 4.634604 6.264464 3.401064 2.154477 1.086176 40 H 4.454834 3.045945 1.085989 2.167369 3.417640 41 H 5.249144 5.306090 2.155735 1.084858 2.160143 36 37 38 39 40 36 C 0.000000 37 H 1.084920 0.000000 38 H 2.910637 2.844702 0.000000 39 H 2.142844 2.480686 5.036260 0.000000 40 H 3.930693 5.015605 5.446066 4.309642 0.000000 41 H 3.426303 4.320429 6.022131 2.472588 2.506769 41 41 H 0.000000 Stoichiometry C19H16N4O2 Framework group C1[X(C19H16N4O2)] Deg. of freedom 117 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.554047 -2.693595 -0.552547 2 6 0 3.541299 -1.778471 -0.839070 3 6 0 3.404476 -0.634931 -0.046114 4 6 0 4.278443 -0.399873 1.021826 5 6 0 5.302510 -1.310547 1.282617 6 6 0 5.440239 -2.460352 0.501741 7 1 0 4.657350 -3.584023 -1.164822 8 1 0 2.858964 -1.942304 -1.664385 9 1 0 4.149509 0.482069 1.640221 10 1 0 5.984439 -1.124880 2.106582 11 1 0 6.234163 -3.169764 0.712995 12 7 0 2.346140 0.276435 -0.337050 13 7 0 2.531644 1.654993 -0.135967 14 8 0 0.570446 -1.211576 -0.231601 15 6 0 1.294446 2.224499 -0.049438 16 6 0 1.104095 3.700664 0.011631 17 6 0 3.655017 2.287110 -0.834862 18 6 0 0.309123 1.245431 -0.058148 19 6 0 0.987720 -0.040443 -0.221749 20 6 0 -2.022328 0.772029 0.064194 21 6 0 -3.460213 1.262846 0.232591 22 6 0 -4.278268 0.048930 0.137686 23 6 0 -3.401384 -1.039782 -0.067327 24 1 0 0.056022 3.905115 0.230585 25 1 0 1.357317 4.175902 -0.942733 26 1 0 1.729410 4.152398 0.787499 27 1 0 3.732549 3.316816 -0.488883 28 1 0 3.506367 2.269191 -1.919814 29 1 0 4.577426 1.766157 -0.582215 30 7 0 -1.020295 1.577835 0.096236 31 7 0 -2.085695 -0.598462 -0.118817 32 8 0 -3.805443 2.425462 0.405385 33 6 0 -5.657927 -0.145397 0.218349 34 6 0 -6.158995 -1.440194 0.094143 35 6 0 -5.277805 -2.516710 -0.107222 36 6 0 -3.894157 -2.339518 -0.191373 37 1 0 -3.229092 -3.182245 -0.348062 38 1 0 -1.232577 -1.161484 -0.197135 39 1 0 -5.682238 -3.520384 -0.201298 40 1 0 -6.317365 0.702914 0.376101 41 1 0 -7.226848 -1.622345 0.152706 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4430908 0.1138446 0.0933312 Standard basis: 6-31G(d,p) (6D, 7F) There are 455 symmetry adapted cartesian basis functions of A symmetry. There are 455 symmetry adapted basis functions of A symmetry. 455 basis functions, 812 primitive gaussians, 455 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 2025.9837685056 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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 on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 455 RedAO= T EigKep= 3.83D-04 NBF= 455 NBsUse= 455 1.00D-06 EigRej= -1.00D+00 NBFU= 455 Initial guess from the checkpoint file: "L6_sob.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000008 0.000004 0.000013 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 Inv3: Mode=1 IEnd= 30432675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3147. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3158 1773. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 798. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2868 776. LinEq1: Iter= 0 NonCon= 1 RMS=4.42D-06 Max=1.18D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.26D-07 Max=2.19D-05 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.79D-07 Max=1.58D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.11D-07 Max=9.71D-06 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.41D-07 Max=4.00D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.73D-08 Max=3.83D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.58D-08 Max=2.27D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.64D-08 Max=1.16D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.35D-08 Max=5.42D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.14D-09 Max=2.48D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.65D-09 Max=4.29D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.14D-09 Max=1.99D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=2.05D-09 Max=6.75D-08 NDo= 1 Linear equations converged to 1.069D-08 1.069D-07 after 12 iterations. Accept linear search using points 2 and 3. Minimum is close to point 2 DX= 7.23D-08 DF= 0.00D+00 DXR= 7.23D-08 DFR= 0.00D+00 which will be used. Error on total polarization charges = 0.01065 SCF Done: E(UB3LYP) = -1103.14404604 a.u. after 2 cycles Convg = 0.4532D-07 15 Fock formations. S**2 = -0.0000 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation -0.0000, after 0.0000 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000989 0.000001624 0.000002146 2 6 -0.000000985 0.000001163 0.000001422 3 6 -0.000000364 0.000000888 0.000001266 4 6 0.000000269 0.000001106 0.000001641 5 6 0.000000168 0.000001586 0.000002354 6 6 -0.000000417 0.000001827 0.000002546 7 1 -0.000001396 0.000001773 0.000002266 8 1 -0.000001303 0.000000986 0.000001165 9 1 0.000000626 0.000000968 0.000001547 10 1 0.000000556 0.000001745 0.000002662 11 1 -0.000000465 0.000002161 0.000003028 12 7 -0.000000274 0.000000554 0.000000634 13 7 -0.000000050 0.000000248 0.000000362 14 8 -0.000000223 0.000000302 0.000000311 15 6 0.000000264 -0.000000181 -0.000000100 16 6 0.000000424 -0.000000478 -0.000000596 17 6 -0.000000482 0.000000434 0.000000513 18 6 0.000000131 -0.000000218 -0.000000312 19 6 -0.000000174 0.000000178 0.000000260 20 6 0.000000306 -0.000000727 -0.000001055 21 6 0.000000614 -0.000001202 -0.000001631 22 6 0.000000471 -0.000001196 -0.000001662 23 6 0.000000155 -0.000000793 -0.000001120 24 1 0.000000642 -0.000000803 -0.000001014 25 1 -0.000000085 -0.000000494 -0.000000796 26 1 0.000000827 -0.000000363 -0.000000331 27 1 -0.000000127 0.000000254 0.000000357 28 1 -0.000000959 0.000000382 0.000000327 29 1 -0.000000430 0.000000775 0.000001019 30 7 0.000000303 -0.000000519 -0.000000884 31 7 0.000000105 -0.000000526 -0.000000720 32 8 0.000000933 -0.000001669 -0.000001969 33 6 0.000000565 -0.000001590 -0.000002079 34 6 0.000000415 -0.000001419 -0.000001995 35 6 0.000000088 -0.000001019 -0.000001458 36 6 -0.000000009 -0.000000660 -0.000001021 37 1 -0.000000275 -0.000000369 -0.000000564 38 1 -0.000000135 -0.000000229 -0.000000300 39 1 -0.000000046 -0.000000942 -0.000001366 40 1 0.000000825 -0.000001871 -0.000002530 41 1 0.000000499 -0.000001687 -0.000002327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003028 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000271 RMS 0.000000051 Search for a local minimum. Step number 2 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.04D-08 DEPred=-3.26D-08 R= 1.55D+00 Trust test= 1.55D+00 RLast= 2.61D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00155 0.00212 0.00230 0.00467 0.00521 Eigenvalues --- 0.00943 0.01004 0.01039 0.01316 0.01482 Eigenvalues --- 0.01575 0.01657 0.01712 0.01719 0.01763 Eigenvalues --- 0.01856 0.01874 0.02040 0.02162 0.02190 Eigenvalues --- 0.02297 0.02386 0.02392 0.02480 0.02682 Eigenvalues --- 0.02702 0.02838 0.02841 0.02849 0.02977 Eigenvalues --- 0.02994 0.04240 0.04433 0.05690 0.05756 Eigenvalues --- 0.06122 0.06181 0.08346 0.10721 0.10824 Eigenvalues --- 0.10970 0.11302 0.11358 0.11630 0.12185 Eigenvalues --- 0.12350 0.12409 0.12417 0.12670 0.12927 Eigenvalues --- 0.13407 0.14653 0.15573 0.15764 0.16539 Eigenvalues --- 0.17196 0.17393 0.17698 0.17890 0.18426 Eigenvalues --- 0.18484 0.19251 0.19291 0.19511 0.19766 Eigenvalues --- 0.19950 0.20818 0.21513 0.21691 0.23492 Eigenvalues --- 0.23864 0.24236 0.25281 0.26555 0.28208 Eigenvalues --- 0.29253 0.30754 0.31224 0.32042 0.33378 Eigenvalues --- 0.33538 0.33695 0.34303 0.34478 0.35076 Eigenvalues --- 0.35358 0.35516 0.35801 0.35973 0.36045 Eigenvalues --- 0.36078 0.36148 0.36320 0.36336 0.36430 Eigenvalues --- 0.36452 0.36602 0.36739 0.37664 0.39664 Eigenvalues --- 0.40081 0.41657 0.41749 0.42343 0.43466 Eigenvalues --- 0.43894 0.44994 0.46777 0.46922 0.47207 Eigenvalues --- 0.49791 0.50690 0.51349 0.64388 0.72053 Eigenvalues --- 0.79677 1.24134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.40578975D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.00169 -0.00169 Iteration 1 RMS(Cart)= 0.00000657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63561 0.00000 0.00000 0.00000 0.00000 2.63561 R2 2.63971 -0.00000 -0.00000 -0.00000 -0.00000 2.63971 R3 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R4 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R5 2.04716 -0.00000 -0.00000 0.00000 0.00000 2.04716 R6 2.64532 -0.00000 0.00000 -0.00000 -0.00000 2.64532 R7 2.69596 0.00000 0.00000 0.00000 0.00000 2.69596 R8 2.63619 -0.00000 -0.00000 -0.00000 -0.00000 2.63619 R9 2.05003 0.00000 -0.00000 0.00000 0.00000 2.05003 R10 2.63939 -0.00000 -0.00000 0.00000 0.00000 2.63939 R11 2.05139 0.00000 -0.00000 0.00000 0.00000 2.05139 R12 2.05121 0.00000 -0.00000 0.00000 0.00000 2.05121 R13 2.65590 -0.00000 0.00000 0.00000 0.00000 2.65590 R14 2.64495 0.00000 0.00000 -0.00000 -0.00000 2.64495 R15 2.57896 0.00000 -0.00000 0.00000 0.00000 2.57896 R16 2.77088 0.00000 -0.00000 0.00000 0.00000 2.77088 R17 2.34948 0.00000 0.00000 -0.00000 -0.00000 2.34948 R18 2.81501 -0.00000 0.00000 -0.00000 -0.00000 2.81501 R19 2.62496 0.00000 -0.00000 -0.00000 -0.00000 2.62496 R20 2.05989 -0.00000 0.00000 -0.00000 -0.00000 2.05989 R21 2.07077 -0.00000 -0.00000 -0.00000 -0.00000 2.07077 R22 2.06755 0.00000 0.00000 0.00000 0.00000 2.06755 R23 2.05798 -0.00000 0.00000 0.00000 0.00000 2.05798 R24 2.06969 0.00000 -0.00000 0.00000 0.00000 2.06969 R25 2.05803 0.00000 -0.00000 -0.00000 -0.00000 2.05803 R26 2.76490 0.00000 0.00000 0.00000 0.00000 2.76490 R27 2.60596 -0.00000 0.00000 -0.00000 -0.00000 2.60596 R28 2.88873 0.00000 -0.00000 0.00000 0.00000 2.88873 R29 2.43065 -0.00000 -0.00000 -0.00000 -0.00000 2.43065 R30 2.61559 -0.00000 0.00000 -0.00000 -0.00000 2.61559 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.31499 0.00000 0.00000 0.00000 0.00000 2.31499 R33 2.66997 0.00000 -0.00000 0.00000 0.00000 2.66997 R34 2.63732 -0.00000 0.00000 -0.00000 -0.00000 2.63732 R35 2.62424 -0.00000 -0.00000 0.00000 0.00000 2.62424 R36 2.63718 0.00000 0.00000 -0.00000 -0.00000 2.63718 R37 1.93726 0.00000 0.00000 -0.00000 0.00000 1.93726 R38 2.63412 0.00000 -0.00000 0.00000 0.00000 2.63412 R39 2.05222 -0.00000 -0.00000 -0.00000 -0.00000 2.05222 R40 2.65635 0.00000 0.00000 -0.00000 0.00000 2.65635 R41 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R42 2.64086 -0.00000 -0.00000 -0.00000 -0.00000 2.64086 R43 2.05257 -0.00000 -0.00000 -0.00000 -0.00000 2.05257 R44 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 A1 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A2 2.08453 -0.00000 -0.00000 -0.00000 -0.00000 2.08453 A3 2.09704 -0.00000 -0.00000 0.00000 -0.00000 2.09704 A4 2.08421 -0.00000 -0.00000 -0.00000 -0.00000 2.08421 A5 2.11139 0.00000 -0.00000 0.00000 0.00000 2.11139 A6 2.08758 -0.00000 0.00000 -0.00000 -0.00000 2.08758 A7 2.10467 -0.00000 -0.00000 -0.00000 -0.00000 2.10467 A8 2.07074 0.00000 0.00000 0.00000 0.00000 2.07075 A9 2.10768 -0.00000 -0.00000 -0.00000 -0.00000 2.10768 A10 2.08440 0.00000 0.00000 0.00000 0.00000 2.08440 A11 2.09115 0.00000 -0.00000 0.00000 0.00000 2.09115 A12 2.10761 -0.00000 -0.00000 -0.00000 -0.00000 2.10761 A13 2.10050 -0.00000 -0.00000 -0.00000 -0.00000 2.10050 A14 2.08448 -0.00000 -0.00000 0.00000 0.00000 2.08448 A15 2.09811 0.00000 0.00000 0.00000 0.00000 2.09811 A16 2.09078 -0.00000 -0.00000 0.00000 -0.00000 2.09078 A17 2.09646 -0.00000 0.00000 -0.00000 -0.00000 2.09646 A18 2.09595 0.00000 0.00000 0.00000 0.00000 2.09595 A19 2.09383 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A20 2.16344 0.00000 -0.00000 0.00000 0.00000 2.16344 A21 1.91599 0.00000 -0.00000 0.00000 0.00000 1.91599 A22 1.87417 0.00000 0.00000 -0.00000 -0.00000 1.87417 A23 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 A24 2.14702 0.00000 -0.00000 -0.00000 -0.00000 2.14702 A25 2.13172 0.00000 0.00000 -0.00000 -0.00000 2.13172 A26 1.92679 -0.00000 -0.00000 -0.00000 -0.00000 1.92679 A27 2.22443 -0.00000 0.00000 0.00000 0.00000 2.22443 A28 1.89332 0.00000 -0.00000 0.00000 0.00000 1.89332 A29 1.94393 -0.00000 0.00000 -0.00000 -0.00000 1.94393 A30 1.94463 0.00000 -0.00000 -0.00000 -0.00000 1.94463 A31 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A32 1.90672 -0.00000 -0.00000 0.00000 0.00000 1.90672 A33 1.88228 0.00000 -0.00000 0.00000 0.00000 1.88228 A34 1.88676 0.00000 0.00000 0.00000 0.00000 1.88676 A35 1.94028 -0.00000 0.00000 -0.00000 -0.00000 1.94028 A36 1.90933 0.00000 -0.00000 -0.00000 -0.00000 1.90933 A37 1.91754 -0.00000 -0.00000 0.00000 -0.00000 1.91754 A38 1.89472 -0.00000 0.00000 -0.00000 0.00000 1.89472 A39 1.91446 0.00000 0.00000 0.00000 0.00000 1.91446 A40 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A41 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A42 2.30700 0.00000 -0.00000 0.00000 -0.00000 2.30700 A43 2.13926 0.00000 0.00000 0.00000 0.00000 2.13927 A44 1.83421 -0.00000 0.00000 -0.00000 -0.00000 1.83421 A45 2.30916 -0.00000 -0.00000 -0.00000 -0.00000 2.30915 A46 2.12809 -0.00000 0.00000 -0.00000 -0.00000 2.12809 A47 1.86442 0.00000 -0.00000 0.00000 0.00000 1.86442 A48 2.29065 0.00000 -0.00000 0.00000 -0.00000 2.29065 A49 1.82526 -0.00000 -0.00000 -0.00000 -0.00000 1.82526 A50 2.19609 -0.00000 0.00000 -0.00000 -0.00000 2.19609 A51 2.26183 0.00000 0.00000 0.00000 0.00000 2.26183 A52 1.87648 0.00000 0.00000 0.00000 0.00000 1.87648 A53 2.29533 0.00000 -0.00000 0.00000 0.00000 2.29533 A54 2.11137 -0.00000 0.00000 -0.00000 -0.00000 2.11137 A55 1.92677 -0.00000 0.00000 -0.00000 0.00000 1.92677 A56 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A57 2.24879 -0.00000 -0.00000 -0.00000 -0.00000 2.24879 A58 2.21083 0.00000 -0.00000 0.00000 0.00000 2.21083 A59 1.93172 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A60 2.11275 -0.00000 -0.00000 -0.00000 -0.00000 2.11275 A61 2.23539 0.00000 0.00000 0.00000 0.00000 2.23539 A62 2.07094 0.00000 -0.00000 0.00000 0.00000 2.07094 A63 2.09429 -0.00000 -0.00000 0.00000 0.00000 2.09429 A64 2.11795 -0.00000 0.00000 -0.00000 -0.00000 2.11795 A65 2.09301 0.00000 -0.00000 0.00000 0.00000 2.09301 A66 2.10016 0.00000 0.00000 -0.00000 -0.00000 2.10016 A67 2.09001 -0.00000 -0.00000 -0.00000 -0.00000 2.09001 A68 2.13199 -0.00000 -0.00000 -0.00000 -0.00000 2.13199 A69 2.07905 0.00000 0.00000 0.00000 0.00000 2.07905 A70 2.07214 -0.00000 0.00000 -0.00000 -0.00000 2.07214 A71 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 A72 2.11744 -0.00000 -0.00000 -0.00000 -0.00000 2.11744 A73 2.11431 0.00000 -0.00000 0.00000 0.00000 2.11431 D1 -0.01999 0.00000 0.00000 0.00000 0.00000 -0.01999 D2 3.12428 -0.00000 0.00000 -0.00000 -0.00000 3.12428 D3 3.13615 0.00000 0.00000 0.00000 0.00000 3.13615 D4 -0.00277 -0.00000 0.00000 -0.00000 0.00000 -0.00277 D5 0.01183 -0.00000 0.00000 -0.00000 0.00000 0.01183 D6 -3.12861 0.00000 -0.00000 0.00000 0.00000 -3.12861 D7 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D8 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D9 0.00755 0.00000 -0.00000 0.00000 -0.00000 0.00755 D10 -3.11967 -0.00000 -0.00000 -0.00000 -0.00000 -3.11967 D11 -3.13668 0.00000 -0.00000 0.00000 0.00000 -3.13668 D12 0.01928 -0.00000 -0.00000 -0.00000 -0.00000 0.01928 D13 0.01296 -0.00000 0.00000 -0.00000 -0.00000 0.01296 D14 -3.12187 -0.00000 0.00000 -0.00000 -0.00000 -3.12187 D15 3.13988 0.00000 -0.00000 0.00000 0.00000 3.13988 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -2.54969 0.00000 -0.00000 0.00000 0.00000 -2.54969 D18 1.12902 0.00000 0.00000 0.00000 0.00000 1.12902 D19 0.60630 0.00000 -0.00000 0.00000 -0.00000 0.60630 D20 -1.99817 0.00000 0.00000 0.00000 0.00000 -1.99817 D21 -0.02125 0.00000 0.00000 0.00000 0.00000 -0.02125 D22 3.13437 -0.00000 0.00000 -0.00000 -0.00000 3.13437 D23 3.11352 0.00000 -0.00000 0.00000 0.00000 3.11352 D24 -0.01405 -0.00000 -0.00000 0.00000 0.00000 -0.01405 D25 0.00900 -0.00000 -0.00000 -0.00000 -0.00000 0.00900 D26 -3.13375 -0.00000 -0.00000 -0.00000 -0.00000 -3.13375 D27 3.13646 0.00000 -0.00000 0.00000 0.00000 3.13646 D28 -0.00629 -0.00000 -0.00000 -0.00000 -0.00000 -0.00629 D29 -2.79272 -0.00000 0.00000 0.00000 0.00000 -2.79272 D30 0.98950 -0.00000 0.00000 0.00000 0.00000 0.98950 D31 -0.11903 0.00000 0.00000 0.00000 0.00000 -0.11902 D32 -2.62000 0.00000 -0.00000 0.00000 0.00000 -2.61999 D33 -0.36945 -0.00000 -0.00000 -0.00000 -0.00000 -0.36945 D34 2.74037 -0.00000 -0.00000 -0.00000 -0.00000 2.74037 D35 -3.02056 -0.00000 -0.00000 -0.00000 -0.00000 -3.02056 D36 0.08926 -0.00000 -0.00000 -0.00000 -0.00000 0.08926 D37 -3.01949 -0.00000 0.00000 -0.00000 -0.00000 -3.01949 D38 0.10038 -0.00000 0.00000 -0.00000 -0.00000 0.10037 D39 -0.56519 -0.00000 0.00000 -0.00000 -0.00000 -0.56519 D40 2.55467 -0.00000 0.00000 -0.00000 -0.00000 2.55467 D41 -3.02881 -0.00000 0.00000 0.00000 0.00001 -3.02881 D42 1.14837 0.00000 0.00000 0.00000 0.00001 1.14837 D43 -0.96859 0.00000 0.00000 0.00000 0.00001 -0.96859 D44 0.86087 0.00000 0.00000 0.00001 0.00001 0.86088 D45 -1.24513 0.00000 0.00000 0.00001 0.00001 -1.24512 D46 2.92109 0.00000 0.00000 0.00001 0.00001 2.92110 D47 -2.99120 -0.00000 -0.00000 -0.00001 -0.00001 -2.99121 D48 1.21096 -0.00000 -0.00000 -0.00001 -0.00001 1.21095 D49 -0.89166 -0.00000 -0.00000 -0.00001 -0.00001 -0.89167 D50 0.17605 -0.00000 -0.00000 -0.00000 -0.00001 0.17605 D51 -1.90498 0.00000 -0.00000 -0.00000 -0.00001 -1.90498 D52 2.27559 0.00000 -0.00000 -0.00000 -0.00001 2.27559 D53 -0.04519 0.00000 -0.00000 0.00000 0.00000 -0.04519 D54 3.07703 0.00000 -0.00000 0.00000 0.00000 3.07703 D55 3.07322 -0.00000 -0.00000 -0.00000 -0.00000 3.07322 D56 -0.08775 0.00000 -0.00000 0.00000 0.00000 -0.08774 D57 -0.02789 -0.00000 0.00000 -0.00000 0.00000 -0.02789 D58 3.07750 0.00000 0.00000 0.00000 0.00000 3.07750 D59 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D60 -0.04166 -0.00000 0.00000 -0.00000 -0.00000 -0.04166 D61 3.10099 -0.00000 -0.00000 -0.00001 -0.00001 3.10098 D62 -0.06562 -0.00000 0.00000 -0.00000 -0.00000 -0.06562 D63 -3.13907 -0.00000 -0.00000 -0.00000 -0.00000 -3.13907 D64 0.00360 0.00000 -0.00000 0.00000 0.00000 0.00360 D65 0.00943 0.00000 -0.00000 0.00000 0.00000 0.00943 D66 -3.13109 0.00000 -0.00000 0.00000 0.00000 -3.13109 D67 -3.12864 0.00000 0.00000 0.00000 0.00000 -3.12863 D68 0.00417 0.00000 0.00000 0.00000 0.00000 0.00417 D69 -0.01461 -0.00000 0.00000 -0.00000 -0.00000 -0.01461 D70 -3.07540 -0.00000 -0.00000 -0.00000 -0.00000 -3.07540 D71 3.13477 0.00000 0.00000 0.00000 0.00000 3.13477 D72 0.07399 0.00000 -0.00000 0.00000 0.00000 0.07399 D73 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D74 3.13775 -0.00000 0.00000 -0.00000 -0.00000 3.13775 D75 3.13936 -0.00000 0.00000 -0.00000 -0.00000 3.13936 D76 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D77 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00774 D78 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D79 3.13625 -0.00000 0.00000 0.00000 0.00000 3.13625 D80 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D81 -3.13711 -0.00000 -0.00000 -0.00000 -0.00000 -3.13712 D82 0.00323 -0.00000 -0.00000 -0.00000 -0.00000 0.00323 D83 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D84 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D85 0.01447 -0.00000 -0.00000 -0.00000 -0.00000 0.01447 D86 3.06810 0.00000 0.00000 0.00000 0.00000 3.06810 D87 -3.13012 -0.00000 -0.00000 -0.00000 -0.00000 -3.13012 D88 -0.07649 -0.00000 0.00000 -0.00000 -0.00000 -0.07649 D89 0.00171 -0.00000 -0.00000 -0.00000 -0.00000 0.00171 D90 -3.14060 -0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D91 -3.13661 0.00000 -0.00000 0.00000 0.00000 -3.13661 D92 0.00427 0.00000 -0.00000 0.00000 -0.00000 0.00427 D93 0.00057 -0.00000 -0.00000 -0.00000 -0.00000 0.00057 D94 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D95 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D96 0.00115 -0.00000 -0.00000 -0.00000 -0.00000 0.00115 D97 -0.00146 0.00000 -0.00000 0.00000 0.00000 -0.00146 D98 3.14056 0.00000 -0.00000 0.00000 0.00000 3.14056 D99 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D100 -0.00036 0.00000 -0.00000 0.00000 0.00000 -0.00036 D101 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D102 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D103 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D104 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-3.143208D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3947 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3969 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0855 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3983 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0833 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3998 -DE/DX = 0.0 ! ! R7 R(3,12) 1.4266 -DE/DX = 0.0 ! ! R8 R(4,5) 1.395 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0848 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3967 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0855 -DE/DX = 0.0 ! ! R12 R(6,11) 1.0855 -DE/DX = 0.0 ! ! R13 R(12,13) 1.4054 -DE/DX = 0.0 ! ! R14 R(12,19) 1.3996 -DE/DX = 0.0 ! ! R15 R(13,15) 1.3647 -DE/DX = 0.0 ! ! R16 R(13,17) 1.4663 -DE/DX = 0.0 ! ! R17 R(14,19) 1.2433 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4896 -DE/DX = 0.0 ! ! R19 R(15,18) 1.3891 -DE/DX = 0.0 ! ! R20 R(16,24) 1.09 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0958 -DE/DX = 0.0 ! ! R22 R(16,26) 1.0941 -DE/DX = 0.0 ! ! R23 R(17,27) 1.089 -DE/DX = 0.0 ! ! R24 R(17,28) 1.0952 -DE/DX = 0.0 ! ! R25 R(17,29) 1.0891 -DE/DX = 0.0 ! ! R26 R(18,19) 1.4631 -DE/DX = 0.0 ! ! R27 R(18,30) 1.379 -DE/DX = 0.0 ! ! R28 R(20,21) 1.5287 -DE/DX = 0.0 ! ! R29 R(20,30) 1.2862 -DE/DX = 0.0 ! ! R30 R(20,31) 1.3841 -DE/DX = 0.0 ! ! R31 R(21,22) 1.4669 -DE/DX = 0.0 ! ! R32 R(21,32) 1.225 -DE/DX = 0.0 ! ! R33 R(22,23) 1.4129 -DE/DX = 0.0 ! ! R34 R(22,33) 1.3956 -DE/DX = 0.0 ! ! R35 R(23,31) 1.3887 -DE/DX = 0.0 ! ! R36 R(23,36) 1.3955 -DE/DX = 0.0 ! ! R37 R(31,38) 1.0252 -DE/DX = 0.0 ! ! R38 R(33,34) 1.3939 -DE/DX = 0.0 ! ! R39 R(33,40) 1.086 -DE/DX = 0.0 ! ! R40 R(34,35) 1.4057 -DE/DX = 0.0 ! ! R41 R(34,41) 1.0849 -DE/DX = 0.0 ! ! R42 R(35,36) 1.3975 -DE/DX = 0.0 ! ! R43 R(35,39) 1.0862 -DE/DX = 0.0 ! ! R44 R(36,37) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4085 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.4349 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1513 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4166 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.9736 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6096 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.5886 -DE/DX = 0.0 ! ! A8 A(2,3,12) 118.6449 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.7613 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.4274 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8143 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.7572 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.3499 -DE/DX = 0.0 ! ! A14 A(4,5,10) 119.4321 -DE/DX = 0.0 ! ! A15 A(6,5,10) 120.2131 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7929 -DE/DX = 0.0 ! ! A17 A(1,6,11) 120.1181 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.089 -DE/DX = 0.0 ! ! A19 A(3,12,13) 119.9674 -DE/DX = 0.0 ! ! A20 A(3,12,19) 123.9562 -DE/DX = 0.0 ! ! A21 A(13,12,19) 109.7784 -DE/DX = 0.0 ! ! A22 A(12,13,15) 107.3818 -DE/DX = 0.0 ! ! A23 A(12,13,17) 117.1152 -DE/DX = 0.0 ! ! A24 A(15,13,17) 123.0153 -DE/DX = 0.0 ! ! A25 A(13,15,16) 122.1387 -DE/DX = 0.0 ! ! A26 A(13,15,18) 110.3972 -DE/DX = 0.0 ! ! A27 A(16,15,18) 127.4506 -DE/DX = 0.0 ! ! A28 A(15,16,24) 108.4794 -DE/DX = 0.0 ! ! A29 A(15,16,25) 111.3789 -DE/DX = 0.0 ! ! A30 A(15,16,26) 111.4191 -DE/DX = 0.0 ! ! A31 A(24,16,25) 108.408 -DE/DX = 0.0 ! ! A32 A(24,16,26) 109.2472 -DE/DX = 0.0 ! ! A33 A(25,16,26) 107.8468 -DE/DX = 0.0 ! ! A34 A(13,17,27) 108.1033 -DE/DX = 0.0 ! ! A35 A(13,17,28) 111.1697 -DE/DX = 0.0 ! ! A36 A(13,17,29) 109.3967 -DE/DX = 0.0 ! ! A37 A(27,17,28) 109.8672 -DE/DX = 0.0 ! ! A38 A(27,17,29) 108.5595 -DE/DX = 0.0 ! ! A39 A(28,17,29) 109.6903 -DE/DX = 0.0 ! ! A40 A(15,18,19) 106.9274 -DE/DX = 0.0 ! ! A41 A(15,18,30) 120.8792 -DE/DX = 0.0 ! ! A42 A(19,18,30) 132.1815 -DE/DX = 0.0 ! ! A43 A(12,19,14) 122.5708 -DE/DX = 0.0 ! ! A44 A(12,19,18) 105.0925 -DE/DX = 0.0 ! ! A45 A(14,19,18) 132.3048 -DE/DX = 0.0 ! ! A46 A(21,20,30) 121.9304 -DE/DX = 0.0 ! ! A47 A(21,20,31) 106.8234 -DE/DX = 0.0 ! ! A48 A(30,20,31) 131.2447 -DE/DX = 0.0 ! ! A49 A(20,21,22) 104.5799 -DE/DX = 0.0 ! ! A50 A(20,21,32) 125.8267 -DE/DX = 0.0 ! ! A51 A(22,21,32) 129.5934 -DE/DX = 0.0 ! ! A52 A(21,22,23) 107.5142 -DE/DX = 0.0 ! ! A53 A(21,22,33) 131.5128 -DE/DX = 0.0 ! ! A54 A(23,22,33) 120.9728 -DE/DX = 0.0 ! ! A55 A(22,23,31) 110.396 -DE/DX = 0.0 ! ! A56 A(22,23,36) 120.7578 -DE/DX = 0.0 ! ! A57 A(31,23,36) 128.846 -DE/DX = 0.0 ! ! A58 A(18,30,20) 126.6712 -DE/DX = 0.0 ! ! A59 A(20,31,23) 110.6797 -DE/DX = 0.0 ! ! A60 A(20,31,38) 121.0514 -DE/DX = 0.0 ! ! A61 A(23,31,38) 128.0783 -DE/DX = 0.0 ! ! A62 A(22,33,34) 118.656 -DE/DX = 0.0 ! ! A63 A(22,33,40) 119.9941 -DE/DX = 0.0 ! ! A64 A(34,33,40) 121.3499 -DE/DX = 0.0 ! ! A65 A(33,34,35) 119.9206 -DE/DX = 0.0 ! ! A66 A(33,34,41) 120.3305 -DE/DX = 0.0 ! ! A67 A(35,34,41) 119.7489 -DE/DX = 0.0 ! ! A68 A(34,35,36) 122.1539 -DE/DX = 0.0 ! ! A69 A(34,35,39) 119.121 -DE/DX = 0.0 ! ! A70 A(36,35,39) 118.7251 -DE/DX = 0.0 ! ! A71 A(23,36,35) 117.5387 -DE/DX = 0.0 ! ! A72 A(23,36,37) 121.3203 -DE/DX = 0.0 ! ! A73 A(35,36,37) 121.141 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1452 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.0082 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.688 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1586 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6777 -DE/DX = 0.0 ! ! D6 D(2,1,6,11) -179.2559 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.8385 -DE/DX = 0.0 ! ! D8 D(7,1,6,11) -0.0951 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.4325 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -178.7439 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.7188 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) 1.1049 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.7428 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -178.8699 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 179.9016 -DE/DX = 0.0 ! ! D16 D(12,3,4,9) 0.2889 -DE/DX = 0.0 ! ! D17 D(2,3,12,13) -146.0868 -DE/DX = 0.0 ! ! D18 D(2,3,12,19) 64.6881 -DE/DX = 0.0 ! ! D19 D(4,3,12,13) 34.7383 -DE/DX = 0.0 ! ! D20 D(4,3,12,19) -114.4868 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.2173 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) 179.5863 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 178.3917 -DE/DX = 0.0 ! ! D24 D(9,4,5,10) -0.8047 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.5157 -DE/DX = 0.0 ! ! D26 D(4,5,6,11) -179.5507 -DE/DX = 0.0 ! ! D27 D(10,5,6,1) 179.7058 -DE/DX = 0.0 ! ! D28 D(10,5,6,11) -0.3606 -DE/DX = 0.0 ! ! D29 D(3,12,13,15) -160.0109 -DE/DX = 0.0 ! ! D30 D(3,12,13,17) 56.6941 -DE/DX = 0.0 ! ! D31 D(19,12,13,15) -6.8197 -DE/DX = 0.0 ! ! D32 D(19,12,13,17) -150.1148 -DE/DX = 0.0 ! ! D33 D(3,12,19,14) -21.1678 -DE/DX = 0.0 ! ! D34 D(3,12,19,18) 157.0118 -DE/DX = 0.0 ! ! D35 D(13,12,19,14) -173.0654 -DE/DX = 0.0 ! ! D36 D(13,12,19,18) 5.1142 -DE/DX = 0.0 ! ! D37 D(12,13,15,16) -173.0038 -DE/DX = 0.0 ! ! D38 D(12,13,15,18) 5.7511 -DE/DX = 0.0 ! ! D39 D(17,13,15,16) -32.383 -DE/DX = 0.0 ! ! D40 D(17,13,15,18) 146.3719 -DE/DX = 0.0 ! ! D41 D(12,13,17,27) -173.5383 -DE/DX = 0.0 ! ! D42 D(12,13,17,28) 65.7966 -DE/DX = 0.0 ! ! D43 D(12,13,17,29) -55.4963 -DE/DX = 0.0 ! ! D44 D(15,13,17,27) 49.3243 -DE/DX = 0.0 ! ! D45 D(15,13,17,28) -71.3408 -DE/DX = 0.0 ! ! D46 D(15,13,17,29) 167.3663 -DE/DX = 0.0 ! ! D47 D(13,15,16,24) -171.3832 -DE/DX = 0.0 ! ! D48 D(13,15,16,25) 69.3826 -DE/DX = 0.0 ! ! D49 D(13,15,16,26) -51.0884 -DE/DX = 0.0 ! ! D50 D(18,15,16,24) 10.0869 -DE/DX = 0.0 ! ! D51 D(18,15,16,25) -109.1472 -DE/DX = 0.0 ! ! D52 D(18,15,16,26) 130.3817 -DE/DX = 0.0 ! ! D53 D(13,15,18,19) -2.5894 -DE/DX = 0.0 ! ! D54 D(13,15,18,30) 176.3007 -DE/DX = 0.0 ! ! D55 D(16,15,18,19) 176.0825 -DE/DX = 0.0 ! ! D56 D(16,15,18,30) -5.0275 -DE/DX = 0.0 ! ! D57 D(15,18,19,12) -1.5981 -DE/DX = 0.0 ! ! D58 D(15,18,19,14) 176.3275 -DE/DX = 0.0 ! ! D59 D(30,18,19,12) 179.6876 -DE/DX = 0.0 ! ! D60 D(30,18,19,14) -2.3869 -DE/DX = 0.0 ! ! D61 D(15,18,30,20) 177.6735 -DE/DX = 0.0 ! ! D62 D(19,18,30,20) -3.7595 -DE/DX = 0.0 ! ! D63 D(30,20,21,22) -179.8553 -DE/DX = 0.0 ! ! D64 D(30,20,21,32) 0.2063 -DE/DX = 0.0 ! ! D65 D(31,20,21,22) 0.5402 -DE/DX = 0.0 ! ! D66 D(31,20,21,32) -179.3982 -DE/DX = 0.0 ! ! D67 D(21,20,30,18) -179.2576 -DE/DX = 0.0 ! ! D68 D(31,20,30,18) 0.2389 -DE/DX = 0.0 ! ! D69 D(21,20,31,23) -0.8373 -DE/DX = 0.0 ! ! D70 D(21,20,31,38) -176.2073 -DE/DX = 0.0 ! ! D71 D(30,20,31,23) 179.6091 -DE/DX = 0.0 ! ! D72 D(30,20,31,38) 4.2391 -DE/DX = 0.0 ! ! D73 D(20,21,22,23) -0.0628 -DE/DX = 0.0 ! ! D74 D(20,21,22,33) 179.78 -DE/DX = 0.0 ! ! D75 D(32,21,22,23) 179.8723 -DE/DX = 0.0 ! ! D76 D(32,21,22,33) -0.2848 -DE/DX = 0.0 ! ! D77 D(21,22,23,31) -0.4436 -DE/DX = 0.0 ! ! D78 D(21,22,23,36) 179.7123 -DE/DX = 0.0 ! ! D79 D(33,22,23,31) 179.6936 -DE/DX = 0.0 ! ! D80 D(33,22,23,36) -0.1505 -DE/DX = 0.0 ! ! D81 D(21,22,33,34) -179.7434 -DE/DX = 0.0 ! ! D82 D(21,22,33,40) 0.1853 -DE/DX = 0.0 ! ! D83 D(23,22,33,34) 0.0818 -DE/DX = 0.0 ! ! D84 D(23,22,33,40) -179.9895 -DE/DX = 0.0 ! ! D85 D(22,23,31,20) 0.8293 -DE/DX = 0.0 ! ! D86 D(22,23,31,38) 175.7893 -DE/DX = 0.0 ! ! D87 D(36,23,31,20) -179.3427 -DE/DX = 0.0 ! ! D88 D(36,23,31,38) -4.3827 -DE/DX = 0.0 ! ! D89 D(22,23,36,35) 0.0982 -DE/DX = 0.0 ! ! D90 D(22,23,36,37) -179.9431 -DE/DX = 0.0 ! ! D91 D(31,23,36,35) -179.7143 -DE/DX = 0.0 ! ! D92 D(31,23,36,37) 0.2445 -DE/DX = 0.0 ! ! D93 D(22,33,34,35) 0.0325 -DE/DX = 0.0 ! ! D94 D(22,33,34,41) 179.9934 -DE/DX = 0.0 ! ! D95 D(40,33,34,35) -179.8952 -DE/DX = 0.0 ! ! D96 D(40,33,34,41) 0.0657 -DE/DX = 0.0 ! ! D97 D(33,34,35,36) -0.0836 -DE/DX = 0.0 ! ! D98 D(33,34,35,39) 179.9407 -DE/DX = 0.0 ! ! D99 D(41,34,35,36) 179.9553 -DE/DX = 0.0 ! ! D100 D(41,34,35,39) -0.0204 -DE/DX = 0.0 ! ! D101 D(34,35,36,23) 0.017 -DE/DX = 0.0 ! ! D102 D(34,35,36,37) -179.9418 -DE/DX = 0.0 ! ! D103 D(39,35,36,23) 179.9928 -DE/DX = 0.0 ! ! D104 D(39,35,36,37) 0.034 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378261 -3.283265 -0.747458 2 6 0 1.724651 -3.536844 -0.486424 3 6 0 2.161259 -3.632069 0.838525 4 6 0 1.258730 -3.484276 1.898319 5 6 0 -0.089655 -3.255480 1.623434 6 6 0 -0.532561 -3.149070 0.303093 7 1 0 0.039919 -3.204217 -1.775898 8 1 0 2.435942 -3.658369 -1.294424 9 1 0 1.614253 -3.542238 2.921599 10 1 0 -0.790745 -3.147591 2.445170 11 1 0 -1.581484 -2.963748 0.094228 12 7 0 3.546670 -3.864866 1.087015 13 7 0 3.941431 -4.637931 2.192367 14 8 0 4.416830 -2.078698 -0.109151 15 6 0 5.246438 -4.337179 2.455023 16 6 0 6.042874 -5.082888 3.469237 17 6 0 3.400906 -5.997866 2.284034 18 6 0 5.677705 -3.299060 1.639040 19 6 0 4.563274 -2.962800 0.752640 20 6 0 7.470616 -1.842007 1.058340 21 6 0 8.897007 -1.346707 1.296783 22 6 0 9.099974 -0.304367 0.284783 23 6 0 7.908719 -0.205317 -0.468444 24 1 0 6.993517 -4.568082 3.608701 25 1 0 6.249263 -6.107620 3.140430 26 1 0 5.518299 -5.137557 4.427822 27 1 0 3.703921 -6.418613 3.241718 28 1 0 3.771349 -6.626608 1.467336 29 1 0 2.313065 -5.957636 2.251724 30 7 0 6.943767 -2.770013 1.776432 31 7 0 6.969002 -1.119348 -0.010259 32 8 0 9.665532 -1.760655 2.156280 33 6 0 10.196540 0.512387 0.005162 34 6 0 10.095194 1.434452 -1.035281 35 6 0 8.904684 1.526631 -1.776982 36 6 0 7.797965 0.715878 -1.510871 37 1 0 6.887315 0.800299 -2.094516 38 1 0 5.999001 -1.237954 -0.320044 39 1 0 8.839558 2.250355 -2.584298 40 1 0 11.104491 0.422704 0.594191 41 1 0 10.930953 2.082905 -1.275972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394707 0.000000 3 C 2.411657 1.398279 0.000000 4 C 2.795670 2.430401 1.399845 0.000000 5 C 2.416784 2.796851 2.413403 1.395010 0.000000 6 C 1.396876 2.422543 2.788663 2.421948 1.396706 7 H 1.085547 2.147488 3.393869 3.881212 3.402187 8 H 2.161927 1.083313 2.150724 3.407308 3.880059 9 H 3.880300 3.409816 2.155571 1.084831 2.161196 10 H 3.402625 3.882394 3.395638 2.147732 1.085550 11 H 2.156646 3.405308 3.874113 3.404777 2.156184 12 N 3.707070 2.429623 1.426642 2.457180 3.725850 13 N 4.813925 3.647250 2.452276 2.935007 4.299362 14 O 4.262448 3.084859 2.898043 3.997397 4.969415 15 C 5.921635 4.657857 3.553671 4.115723 5.507767 16 C 7.287456 6.056779 4.908408 5.283122 6.659905 17 C 5.069062 4.067173 3.036975 3.325031 4.487883 18 C 5.812033 4.494527 3.621755 4.430448 5.767546 19 C 4.457278 3.150014 2.494990 3.536174 4.742752 20 C 7.459198 6.186669 5.607308 6.479979 7.712000 21 C 8.972080 7.708387 7.127635 7.954516 9.192944 22 C 9.274030 8.089441 7.715309 8.613967 9.744247 23 C 8.139989 7.024393 6.817924 7.783026 8.812119 24 H 8.024244 6.752367 5.648072 6.081761 7.472318 25 H 7.586918 6.343112 5.304611 5.773230 7.114623 26 H 7.526083 6.411230 5.139968 5.222610 6.546446 27 H 6.066626 5.110885 3.989984 4.048952 5.197641 28 H 5.253218 4.189606 3.457609 4.046387 5.127984 29 H 4.459913 3.701881 2.725516 2.711831 3.670076 30 N 7.052611 5.740010 4.949262 5.731027 7.051817 31 N 6.975950 5.794328 5.490774 6.468598 7.553586 32 O 9.849033 8.555485 7.845558 8.585554 9.883426 33 C 10.553294 9.402703 9.079468 9.972051 11.073456 34 C 10.805484 9.750949 9.598338 10.530099 11.523688 35 C 9.843521 8.880157 8.884078 9.852798 10.739160 36 C 8.463330 7.484670 7.496450 8.486782 9.370705 37 H 7.801144 6.931801 7.112258 8.122886 8.885415 38 H 5.996557 4.856196 4.669296 5.695372 6.702182 39 H 10.275626 9.408222 9.535109 10.509462 11.302658 40 H 11.427434 10.238513 9.822539 10.672593 11.827818 41 H 11.850503 10.814849 10.678931 11.602652 12.584066 6 7 8 9 10 6 C 0.000000 7 H 2.157077 0.000000 8 H 3.409319 2.485759 0.000000 9 H 3.408807 4.965810 4.296919 0.000000 10 H 2.157581 4.302398 4.965579 2.483294 0.000000 11 H 1.085453 2.486794 4.307036 4.305974 2.487166 12 N 4.215095 4.574935 2.635832 2.684031 4.601331 13 N 5.079632 5.746691 3.922212 2.673590 4.967748 14 O 5.080563 4.816865 2.797168 4.379708 5.897960 15 C 6.280066 6.803832 4.734767 3.747318 6.153275 16 C 7.549866 8.190013 6.142612 4.720826 7.175824 17 C 5.245181 5.965212 4.382894 3.103019 5.071487 18 C 6.354105 6.592073 4.386723 4.267990 6.520249 19 C 5.119016 5.187729 3.033122 3.706327 5.618214 20 C 8.144302 8.068691 5.846589 6.376481 8.478086 21 C 9.651564 9.557182 7.335087 7.778104 9.920410 22 C 10.043824 9.733454 7.625782 8.571618 10.515585 23 C 8.973080 8.521787 6.523580 7.889724 9.634667 24 H 8.341612 8.899806 6.755716 5.519144 7.997896 25 H 7.924432 8.435400 6.340991 5.302112 7.668564 26 H 7.588173 8.499211 6.665810 4.478317 6.906151 27 H 6.105179 6.995264 5.459240 3.569695 5.615702 28 H 5.654412 6.012894 4.268614 4.035007 5.820002 29 H 4.447785 5.382401 4.228107 2.602156 4.191350 30 N 7.629541 7.776290 5.526284 5.505584 7.772545 31 N 7.777623 7.448245 5.352041 6.568069 8.387883 32 O 10.457682 10.497539 8.232597 8.281477 10.551815 33 C 11.340575 10.960942 8.905672 9.929816 11.835097 34 C 11.651141 11.098392 9.201528 10.599561 12.313096 35 C 10.735478 10.048133 8.304319 10.045919 11.561845 36 C 9.360874 8.696244 6.923307 8.718753 10.214823 37 H 8.740744 7.938796 6.350952 8.474917 9.754342 38 H 6.833883 6.441766 4.416244 5.919796 7.575868 39 H 11.194974 10.384580 8.808127 10.773768 12.131616 40 H 12.176341 11.882618 9.765539 10.545246 12.556662 41 H 12.699574 12.116856 10.253184 11.664594 13.364251 11 12 13 14 15 11 H 0.000000 12 N 5.300528 0.000000 13 N 6.140656 1.405442 0.000000 14 O 6.066667 2.319135 3.474573 0.000000 15 C 7.353922 2.232428 1.364728 3.516244 0.000000 16 C 8.603039 3.659180 2.498890 4.947125 1.489639 17 C 6.230997 2.450263 1.466286 4.703117 2.488595 18 C 7.429313 2.272922 2.261281 2.476945 1.389068 19 C 6.179932 1.399647 2.294681 1.243289 2.292103 20 C 9.172149 4.414762 4.643097 3.277905 3.622647 21 C 10.670508 5.917029 6.015975 4.752310 4.859125 22 C 11.009185 6.645292 7.002086 5.023472 5.985253 23 C 9.898964 5.902476 6.516698 3.978936 5.718975 24 H 9.405107 4.328298 3.365428 5.163213 2.106318 25 H 8.971280 4.068226 2.895668 5.490883 2.147068 26 H 8.597232 4.082653 2.780899 5.581575 2.146265 27 H 7.055373 3.345011 2.080475 5.529143 2.707511 28 H 6.629840 2.796846 2.123543 4.856484 2.897050 29 H 5.365227 2.694071 2.096836 5.004570 3.357363 30 N 8.691791 3.635143 3.560356 3.227808 2.407783 31 N 8.747773 4.522636 5.137915 2.728317 4.404461 32 O 11.497602 6.558315 6.406665 5.725574 5.124073 33 C 12.280606 8.034395 8.392617 6.334969 7.350076 34 C 12.528557 8.687351 9.228235 6.741198 8.306887 35 C 11.559612 8.122747 8.853893 5.993404 8.104128 36 C 10.202453 6.767994 7.566379 4.605057 6.911729 37 H 9.522562 6.560930 7.525286 4.281774 7.055810 38 H 7.785482 3.859327 4.701663 1.804048 4.227592 39 H 11.956566 8.881955 9.708586 6.665401 9.038853 40 H 13.139709 8.703263 8.914797 7.174713 7.774057 41 H 13.561240 9.771761 10.298176 7.817558 9.351551 16 17 18 19 20 16 C 0.000000 17 C 3.036756 0.000000 18 C 2.581669 3.589343 0.000000 19 C 3.750185 3.592755 1.463123 0.000000 20 C 4.284178 5.944411 2.382172 3.130857 0.000000 21 C 5.179255 7.267398 3.780573 4.657155 1.528650 22 C 6.505450 8.300139 4.744905 5.278996 2.370134 23 C 6.540444 7.839013 4.357769 4.504083 2.280736 24 H 1.090044 4.087282 2.687256 4.079227 3.763436 25 H 1.095803 2.976339 3.235562 4.293482 4.901250 26 H 1.094099 3.133578 3.344068 4.375911 5.101529 27 H 2.703077 1.089039 4.024427 4.344725 6.316680 28 H 3.398604 1.095235 3.838783 3.815943 6.061704 29 H 4.019826 1.089065 4.331768 4.034815 6.705438 30 N 3.004428 4.819601 1.379014 2.598473 1.286243 31 N 5.354835 6.464907 3.023041 3.125358 1.384108 32 O 5.087705 7.564114 4.305461 5.426638 2.455555 33 C 7.782021 9.682834 6.133233 6.661031 3.752735 34 C 8.898747 10.539007 7.005164 7.289350 4.691145 35 C 8.910584 10.168651 6.735717 6.738087 4.630694 36 C 7.842673 8.877488 5.526045 5.396238 3.640162 37 H 8.141273 8.805781 5.675151 5.260074 4.154819 38 H 5.398527 6.015652 2.861712 2.487379 2.104869 39 H 9.911770 11.014206 7.657016 7.523214 5.647145 40 H 8.012328 10.169784 6.662825 7.367107 4.306901 41 H 9.887311 11.604917 8.065944 8.373873 5.729562 21 22 23 24 25 21 C 0.000000 22 C 1.466906 0.000000 23 C 2.322824 1.412887 0.000000 24 H 4.398352 5.802143 6.041061 0.000000 25 H 5.751163 7.068169 7.114417 1.772955 0.000000 26 H 5.965703 7.304306 7.349457 1.780878 1.769946 27 H 7.514995 8.674379 8.369628 3.792174 2.566270 28 H 7.360626 8.352449 7.880231 4.382390 3.034576 29 H 8.094497 9.049334 8.473478 5.067433 4.038062 30 N 2.463943 3.599119 3.542353 2.567633 3.671845 31 N 2.340354 2.300497 1.388688 4.999124 5.943713 32 O 1.225038 2.437854 3.520602 4.138942 5.615652 33 C 2.610230 1.395611 2.444079 7.004000 8.320780 34 C 3.822174 2.399275 2.791204 8.198621 9.439840 35 C 4.207631 2.764338 2.388276 8.354859 9.461183 36 C 3.653091 2.441414 1.395537 7.401175 8.401976 37 H 4.488810 3.431794 2.167636 7.833102 8.690864 38 H 3.320301 3.294455 2.176094 5.245365 5.979226 39 H 5.291970 3.850460 3.372481 9.394264 10.456475 40 H 2.915036 2.154635 3.425866 7.134096 8.526529 41 H 4.745339 3.389323 3.875818 9.143253 10.416695 26 27 28 29 30 26 H 0.000000 27 H 2.517919 0.000000 28 H 3.746143 1.787803 0.000000 29 H 3.959982 1.768352 1.785884 0.000000 30 N 3.829764 5.094697 5.003309 5.641830 0.000000 31 N 6.160122 7.022700 6.537445 7.085432 2.432611 32 O 5.810586 7.643007 7.674213 8.466554 2.927643 33 C 8.565496 10.033352 9.715260 10.443056 4.948947 34 C 9.694573 10.991438 10.546790 11.225368 5.959425 35 C 9.714864 10.740679 10.166220 10.756122 5.910422 36 C 8.644516 9.499961 8.887939 9.422157 4.866976 37 H 8.925986 9.524814 8.806530 9.245715 5.266361 38 H 6.162808 6.692739 6.098749 6.517324 2.763150 39 H 10.713628 11.639082 10.995588 11.547871 6.914773 40 H 8.764632 10.420242 10.209317 10.988418 5.376129 41 H 10.675447 12.038078 11.603503 12.302965 6.983240 31 32 33 34 35 31 N 0.000000 32 O 3.518016 0.000000 33 C 3.616600 3.174271 0.000000 34 C 4.164809 4.536449 1.393914 0.000000 35 C 3.724161 5.182247 2.423555 1.405678 0.000000 36 C 2.511388 4.803022 2.844807 2.453527 1.397484 37 H 2.834757 5.687376 3.929696 3.437240 2.167525 38 H 1.025152 4.455205 4.559472 4.942885 4.267153 39 H 4.634604 6.264464 3.401064 2.154477 1.086176 40 H 4.454834 3.045945 1.085989 2.167369 3.417640 41 H 5.249144 5.306090 2.155735 1.084858 2.160143 36 37 38 39 40 36 C 0.000000 37 H 1.084920 0.000000 38 H 2.910637 2.844702 0.000000 39 H 2.142844 2.480686 5.036260 0.000000 40 H 3.930693 5.015605 5.446066 4.309642 0.000000 41 H 3.426303 4.320429 6.022131 2.472588 2.506769 41 41 H 0.000000 Stoichiometry C19H16N4O2 Framework group C1[X(C19H16N4O2)] Deg. of freedom 117 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.554047 -2.693595 -0.552547 2 6 0 3.541299 -1.778471 -0.839070 3 6 0 3.404476 -0.634931 -0.046114 4 6 0 4.278443 -0.399873 1.021826 5 6 0 5.302510 -1.310547 1.282617 6 6 0 5.440239 -2.460352 0.501741 7 1 0 4.657350 -3.584023 -1.164822 8 1 0 2.858964 -1.942304 -1.664385 9 1 0 4.149509 0.482069 1.640221 10 1 0 5.984439 -1.124880 2.106582 11 1 0 6.234163 -3.169764 0.712995 12 7 0 2.346140 0.276435 -0.337050 13 7 0 2.531644 1.654993 -0.135967 14 8 0 0.570446 -1.211576 -0.231601 15 6 0 1.294446 2.224499 -0.049438 16 6 0 1.104095 3.700664 0.011631 17 6 0 3.655017 2.287110 -0.834862 18 6 0 0.309123 1.245431 -0.058148 19 6 0 0.987720 -0.040443 -0.221749 20 6 0 -2.022328 0.772029 0.064194 21 6 0 -3.460213 1.262846 0.232591 22 6 0 -4.278268 0.048930 0.137686 23 6 0 -3.401384 -1.039782 -0.067327 24 1 0 0.056022 3.905115 0.230585 25 1 0 1.357317 4.175902 -0.942733 26 1 0 1.729410 4.152398 0.787499 27 1 0 3.732549 3.316816 -0.488883 28 1 0 3.506367 2.269191 -1.919814 29 1 0 4.577426 1.766157 -0.582215 30 7 0 -1.020295 1.577835 0.096236 31 7 0 -2.085695 -0.598462 -0.118817 32 8 0 -3.805443 2.425462 0.405385 33 6 0 -5.657927 -0.145397 0.218349 34 6 0 -6.158995 -1.440194 0.094143 35 6 0 -5.277805 -2.516710 -0.107222 36 6 0 -3.894157 -2.339518 -0.191373 37 1 0 -3.229092 -3.182245 -0.348062 38 1 0 -1.232577 -1.161484 -0.197135 39 1 0 -5.682238 -3.520384 -0.201298 40 1 0 -6.317365 0.702914 0.376101 41 1 0 -7.226848 -1.622345 0.152706 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4430908 0.1138446 0.0933312 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Beta Orbitals: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14180 -19.12873 -14.42605 -14.41714 -14.36347 Alpha occ. eigenvalues -- -14.34165 -10.29918 -10.27661 -10.26501 -10.25494 Alpha occ. eigenvalues -- -10.24494 -10.24229 -10.23464 -10.22587 -10.20527 Alpha occ. eigenvalues -- -10.20502 -10.20306 -10.20107 -10.20044 -10.19954 Alpha occ. eigenvalues -- -10.19912 -10.19773 -10.19763 -10.19241 -10.19180 Alpha occ. eigenvalues -- -1.08062 -1.03802 -1.02213 -0.98362 -0.92162 Alpha occ. eigenvalues -- -0.89712 -0.85099 -0.84978 -0.81317 -0.77305 Alpha occ. eigenvalues -- -0.76476 -0.75657 -0.74426 -0.72189 -0.70826 Alpha occ. eigenvalues -- -0.68795 -0.64497 -0.62553 -0.61717 -0.60921 Alpha occ. eigenvalues -- -0.58023 -0.57072 -0.55560 -0.54686 -0.53444 Alpha occ. eigenvalues -- -0.51654 -0.50200 -0.49440 -0.48980 -0.47424 Alpha occ. eigenvalues -- -0.46018 -0.45449 -0.44968 -0.44610 -0.44495 Alpha occ. eigenvalues -- -0.44019 -0.43332 -0.43032 -0.42891 -0.42550 Alpha occ. eigenvalues -- -0.42410 -0.41708 -0.41351 -0.39673 -0.38050 Alpha occ. eigenvalues -- -0.37445 -0.37217 -0.36788 -0.36683 -0.35648 Alpha occ. eigenvalues -- -0.35548 -0.34698 -0.32426 -0.30030 -0.28490 Alpha occ. eigenvalues -- -0.26661 -0.26354 -0.25895 -0.25101 -0.24388 Alpha occ. eigenvalues -- -0.23079 -0.19749 Alpha virt. eigenvalues -- -0.08615 -0.02988 -0.01336 -0.01110 -0.00113 Alpha virt. eigenvalues -- 0.02058 0.07315 0.09025 0.09709 0.10271 Alpha virt. eigenvalues -- 0.11449 0.13024 0.13242 0.13984 0.14144 Alpha virt. eigenvalues -- 0.14705 0.15113 0.15502 0.15618 0.16096 Alpha virt. eigenvalues -- 0.17032 0.17096 0.17327 0.17371 0.18391 Alpha virt. eigenvalues -- 0.18753 0.19192 0.19957 0.20583 0.22098 Alpha virt. eigenvalues -- 0.23033 0.23506 0.25079 0.26507 0.26668 Alpha virt. eigenvalues -- 0.28157 0.28919 0.29489 0.29737 0.30250 Alpha virt. eigenvalues -- 0.32904 0.33636 0.34338 0.34414 0.35668 Alpha virt. eigenvalues -- 0.39684 0.40826 0.40948 0.42876 0.45334 Alpha virt. eigenvalues -- 0.45951 0.47726 0.49381 0.50130 0.50190 Alpha virt. eigenvalues -- 0.50357 0.50903 0.51452 0.51917 0.52595 Alpha virt. eigenvalues -- 0.54105 0.54180 0.54697 0.55153 0.55564 Alpha virt. eigenvalues -- 0.56005 0.56500 0.56937 0.57728 0.58241 Alpha virt. eigenvalues -- 0.58545 0.58952 0.59471 0.59708 0.60243 Alpha virt. eigenvalues -- 0.60577 0.60702 0.60743 0.61164 0.61334 Alpha virt. eigenvalues -- 0.62476 0.63367 0.64019 0.64741 0.65639 Alpha virt. eigenvalues -- 0.65978 0.66908 0.67351 0.68660 0.68947 Alpha virt. eigenvalues -- 0.70065 0.70588 0.71476 0.74316 0.75062 Alpha virt. eigenvalues -- 0.76194 0.76803 0.79044 0.79449 0.80297 Alpha virt. eigenvalues -- 0.80565 0.81112 0.81268 0.81718 0.81945 Alpha virt. eigenvalues -- 0.82429 0.82714 0.84191 0.84645 0.84777 Alpha virt. eigenvalues -- 0.85326 0.86226 0.86654 0.87808 0.88388 Alpha virt. eigenvalues -- 0.88793 0.89431 0.90314 0.91100 0.91945 Alpha virt. eigenvalues -- 0.92678 0.93948 0.95407 0.96327 0.97065 Alpha virt. eigenvalues -- 0.97357 0.97447 0.99208 0.99373 1.00627 Alpha virt. eigenvalues -- 1.01190 1.01963 1.02493 1.04628 1.04801 Alpha virt. eigenvalues -- 1.05414 1.06108 1.09343 1.11582 1.11775 Alpha virt. eigenvalues -- 1.12879 1.13570 1.14194 1.15955 1.16813 Alpha virt. eigenvalues -- 1.17671 1.18587 1.21522 1.22684 1.23685 Alpha virt. eigenvalues -- 1.24696 1.26514 1.27653 1.27967 1.29570 Alpha virt. eigenvalues -- 1.30292 1.30801 1.31324 1.33242 1.33873 Alpha virt. eigenvalues -- 1.34898 1.36171 1.36260 1.37209 1.38688 Alpha virt. eigenvalues -- 1.38900 1.39279 1.40259 1.40834 1.40989 Alpha virt. eigenvalues -- 1.41348 1.41537 1.42920 1.44151 1.44561 Alpha virt. eigenvalues -- 1.46121 1.49873 1.53512 1.55064 1.55734 Alpha virt. eigenvalues -- 1.61030 1.64014 1.64531 1.65489 1.66748 Alpha virt. eigenvalues -- 1.68805 1.70109 1.71899 1.72602 1.74468 Alpha virt. eigenvalues -- 1.75356 1.75857 1.76283 1.76889 1.77808 Alpha virt. eigenvalues -- 1.78036 1.79273 1.80719 1.81839 1.82686 Alpha virt. eigenvalues -- 1.84556 1.85206 1.85487 1.86411 1.86886 Alpha virt. eigenvalues -- 1.87422 1.88129 1.89255 1.90159 1.90457 Alpha virt. eigenvalues -- 1.91538 1.92051 1.93686 1.96208 1.96323 Alpha virt. eigenvalues -- 1.96796 1.97507 1.97636 1.98445 1.98630 Alpha virt. eigenvalues -- 1.98937 1.99818 2.00445 2.00807 2.01660 Alpha virt. eigenvalues -- 2.02138 2.02538 2.03425 2.03827 2.04462 Alpha virt. eigenvalues -- 2.05306 2.06672 2.07969 2.09003 2.09398 Alpha virt. eigenvalues -- 2.10108 2.11070 2.12179 2.13710 2.14999 Alpha virt. eigenvalues -- 2.15908 2.16604 2.20433 2.21825 2.24898 Alpha virt. eigenvalues -- 2.25520 2.25729 2.27646 2.28270 2.28913 Alpha virt. eigenvalues -- 2.30679 2.32431 2.32712 2.34219 2.35334 Alpha virt. eigenvalues -- 2.36417 2.37612 2.37819 2.38149 2.38966 Alpha virt. eigenvalues -- 2.40622 2.40896 2.41256 2.41985 2.43614 Alpha virt. eigenvalues -- 2.43694 2.44101 2.45424 2.46062 2.46737 Alpha virt. eigenvalues -- 2.47225 2.48961 2.49530 2.50171 2.50545 Alpha virt. eigenvalues -- 2.50978 2.52517 2.54217 2.56365 2.57255 Alpha virt. eigenvalues -- 2.57340 2.58185 2.59110 2.59607 2.61440 Alpha virt. eigenvalues -- 2.62063 2.62977 2.63675 2.65113 2.65333 Alpha virt. eigenvalues -- 2.67716 2.68911 2.69493 2.71034 2.72629 Alpha virt. eigenvalues -- 2.73867 2.74387 2.76115 2.76512 2.77484 Alpha virt. eigenvalues -- 2.79065 2.80550 2.81401 2.83420 2.84290 Alpha virt. eigenvalues -- 2.85871 2.86813 2.88053 2.89562 2.92390 Alpha virt. eigenvalues -- 2.94000 2.97336 2.98060 3.00811 3.04128 Alpha virt. eigenvalues -- 3.04966 3.07331 3.10532 3.11270 3.13419 Alpha virt. eigenvalues -- 3.17353 3.18903 3.19632 3.20648 3.23544 Alpha virt. eigenvalues -- 3.23826 3.24524 3.24989 3.29349 3.33418 Alpha virt. eigenvalues -- 3.35190 3.38463 3.41167 3.41783 3.42177 Alpha virt. eigenvalues -- 3.44508 3.47170 3.47700 3.47856 3.51034 Alpha virt. eigenvalues -- 3.59433 3.85449 3.88583 3.98971 4.01051 Alpha virt. eigenvalues -- 4.10154 4.12512 4.12866 4.14287 4.15587 Alpha virt. eigenvalues -- 4.17500 4.19618 4.22116 4.26455 4.32629 Alpha virt. eigenvalues -- 4.35177 4.41788 4.43620 4.44480 4.44636 Alpha virt. eigenvalues -- 4.48242 4.51683 4.54967 4.67618 4.79771 Alpha virt. eigenvalues -- 4.83017 4.89899 4.96716 Beta occ. eigenvalues -- -19.14180 -19.12873 -14.42605 -14.41714 -14.36347 Beta occ. eigenvalues -- -14.34165 -10.29918 -10.27661 -10.26501 -10.25494 Beta occ. eigenvalues -- -10.24494 -10.24229 -10.23464 -10.22587 -10.20527 Beta occ. eigenvalues -- -10.20502 -10.20306 -10.20107 -10.20044 -10.19954 Beta occ. eigenvalues -- -10.19912 -10.19773 -10.19763 -10.19241 -10.19180 Beta occ. eigenvalues -- -1.08062 -1.03802 -1.02213 -0.98362 -0.92162 Beta occ. eigenvalues -- -0.89712 -0.85099 -0.84978 -0.81317 -0.77305 Beta occ. eigenvalues -- -0.76476 -0.75657 -0.74426 -0.72189 -0.70826 Beta occ. eigenvalues -- -0.68795 -0.64497 -0.62553 -0.61717 -0.60921 Beta occ. eigenvalues -- -0.58023 -0.57072 -0.55560 -0.54686 -0.53444 Beta occ. eigenvalues -- -0.51654 -0.50200 -0.49440 -0.48980 -0.47424 Beta occ. eigenvalues -- -0.46018 -0.45449 -0.44968 -0.44610 -0.44495 Beta occ. eigenvalues -- -0.44019 -0.43332 -0.43032 -0.42891 -0.42550 Beta occ. eigenvalues -- -0.42410 -0.41708 -0.41351 -0.39673 -0.38050 Beta occ. eigenvalues -- -0.37445 -0.37217 -0.36788 -0.36683 -0.35648 Beta occ. eigenvalues -- -0.35548 -0.34698 -0.32426 -0.30030 -0.28490 Beta occ. eigenvalues -- -0.26661 -0.26354 -0.25895 -0.25101 -0.24388 Beta occ. eigenvalues -- -0.23079 -0.19749 Beta virt. eigenvalues -- -0.08615 -0.02988 -0.01336 -0.01110 -0.00113 Beta virt. eigenvalues -- 0.02058 0.07315 0.09025 0.09709 0.10271 Beta virt. eigenvalues -- 0.11449 0.13024 0.13242 0.13984 0.14144 Beta virt. eigenvalues -- 0.14705 0.15113 0.15502 0.15618 0.16096 Beta virt. eigenvalues -- 0.17032 0.17096 0.17327 0.17371 0.18391 Beta virt. eigenvalues -- 0.18753 0.19192 0.19957 0.20583 0.22098 Beta virt. eigenvalues -- 0.23033 0.23506 0.25079 0.26507 0.26668 Beta virt. eigenvalues -- 0.28157 0.28919 0.29489 0.29737 0.30250 Beta virt. eigenvalues -- 0.32904 0.33636 0.34338 0.34414 0.35668 Beta virt. eigenvalues -- 0.39684 0.40826 0.40948 0.42876 0.45334 Beta virt. eigenvalues -- 0.45951 0.47726 0.49381 0.50130 0.50190 Beta virt. eigenvalues -- 0.50357 0.50903 0.51452 0.51917 0.52595 Beta virt. eigenvalues -- 0.54105 0.54180 0.54697 0.55153 0.55564 Beta virt. eigenvalues -- 0.56005 0.56500 0.56937 0.57728 0.58241 Beta virt. eigenvalues -- 0.58545 0.58952 0.59471 0.59708 0.60243 Beta virt. eigenvalues -- 0.60577 0.60702 0.60743 0.61164 0.61334 Beta virt. eigenvalues -- 0.62476 0.63367 0.64019 0.64741 0.65639 Beta virt. eigenvalues -- 0.65978 0.66908 0.67351 0.68660 0.68947 Beta virt. eigenvalues -- 0.70065 0.70588 0.71476 0.74316 0.75062 Beta virt. eigenvalues -- 0.76194 0.76803 0.79044 0.79449 0.80297 Beta virt. eigenvalues -- 0.80565 0.81112 0.81268 0.81718 0.81945 Beta virt. eigenvalues -- 0.82429 0.82714 0.84191 0.84645 0.84777 Beta virt. eigenvalues -- 0.85326 0.86226 0.86654 0.87808 0.88388 Beta virt. eigenvalues -- 0.88793 0.89431 0.90314 0.91100 0.91945 Beta virt. eigenvalues -- 0.92678 0.93948 0.95407 0.96327 0.97065 Beta virt. eigenvalues -- 0.97357 0.97447 0.99208 0.99373 1.00627 Beta virt. eigenvalues -- 1.01190 1.01963 1.02493 1.04628 1.04801 Beta virt. eigenvalues -- 1.05414 1.06108 1.09343 1.11582 1.11775 Beta virt. eigenvalues -- 1.12879 1.13570 1.14194 1.15955 1.16813 Beta virt. eigenvalues -- 1.17671 1.18587 1.21522 1.22684 1.23685 Beta virt. eigenvalues -- 1.24696 1.26514 1.27653 1.27967 1.29570 Beta virt. eigenvalues -- 1.30292 1.30801 1.31324 1.33242 1.33873 Beta virt. eigenvalues -- 1.34898 1.36171 1.36260 1.37209 1.38688 Beta virt. eigenvalues -- 1.38900 1.39279 1.40259 1.40834 1.40989 Beta virt. eigenvalues -- 1.41348 1.41537 1.42920 1.44151 1.44561 Beta virt. eigenvalues -- 1.46121 1.49873 1.53512 1.55064 1.55734 Beta virt. eigenvalues -- 1.61030 1.64014 1.64531 1.65489 1.66748 Beta virt. eigenvalues -- 1.68805 1.70109 1.71899 1.72602 1.74468 Beta virt. eigenvalues -- 1.75356 1.75857 1.76283 1.76889 1.77808 Beta virt. eigenvalues -- 1.78036 1.79273 1.80719 1.81839 1.82686 Beta virt. eigenvalues -- 1.84556 1.85206 1.85487 1.86411 1.86886 Beta virt. eigenvalues -- 1.87422 1.88129 1.89255 1.90159 1.90457 Beta virt. eigenvalues -- 1.91538 1.92051 1.93686 1.96208 1.96323 Beta virt. eigenvalues -- 1.96796 1.97507 1.97636 1.98445 1.98630 Beta virt. eigenvalues -- 1.98937 1.99818 2.00445 2.00807 2.01660 Beta virt. eigenvalues -- 2.02138 2.02538 2.03425 2.03827 2.04462 Beta virt. eigenvalues -- 2.05306 2.06672 2.07969 2.09003 2.09398 Beta virt. eigenvalues -- 2.10108 2.11070 2.12179 2.13710 2.14999 Beta virt. eigenvalues -- 2.15908 2.16604 2.20433 2.21825 2.24898 Beta virt. eigenvalues -- 2.25520 2.25729 2.27646 2.28270 2.28913 Beta virt. eigenvalues -- 2.30679 2.32431 2.32712 2.34219 2.35334 Beta virt. eigenvalues -- 2.36417 2.37612 2.37819 2.38149 2.38966 Beta virt. eigenvalues -- 2.40622 2.40896 2.41256 2.41985 2.43614 Beta virt. eigenvalues -- 2.43694 2.44101 2.45424 2.46062 2.46737 Beta virt. eigenvalues -- 2.47225 2.48961 2.49530 2.50171 2.50545 Beta virt. eigenvalues -- 2.50978 2.52517 2.54217 2.56365 2.57255 Beta virt. eigenvalues -- 2.57340 2.58185 2.59110 2.59607 2.61440 Beta virt. eigenvalues -- 2.62063 2.62977 2.63675 2.65113 2.65333 Beta virt. eigenvalues -- 2.67716 2.68911 2.69493 2.71034 2.72629 Beta virt. eigenvalues -- 2.73867 2.74387 2.76115 2.76512 2.77484 Beta virt. eigenvalues -- 2.79065 2.80550 2.81401 2.83420 2.84290 Beta virt. eigenvalues -- 2.85871 2.86813 2.88053 2.89562 2.92390 Beta virt. eigenvalues -- 2.94000 2.97336 2.98060 3.00811 3.04128 Beta virt. eigenvalues -- 3.04966 3.07331 3.10532 3.11270 3.13419 Beta virt. eigenvalues -- 3.17353 3.18903 3.19632 3.20648 3.23544 Beta virt. eigenvalues -- 3.23826 3.24524 3.24989 3.29349 3.33418 Beta virt. eigenvalues -- 3.35190 3.38463 3.41167 3.41783 3.42177 Beta virt. eigenvalues -- 3.44508 3.47170 3.47700 3.47856 3.51034 Beta virt. eigenvalues -- 3.59433 3.85449 3.88583 3.98971 4.01051 Beta virt. eigenvalues -- 4.10154 4.12512 4.12866 4.14287 4.15587 Beta virt. eigenvalues -- 4.17500 4.19618 4.22116 4.26455 4.32629 Beta virt. eigenvalues -- 4.35177 4.41788 4.43620 4.44480 4.44636 Beta virt. eigenvalues -- 4.48242 4.51683 4.54967 4.67618 4.79771 Beta virt. eigenvalues -- 4.83017 4.89899 4.96716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.838613 0.519331 -0.016726 -0.041577 -0.028606 0.539130 2 C 0.519331 4.878991 0.542389 -0.061794 -0.041362 -0.043456 3 C -0.016726 0.542389 4.676195 0.530855 -0.018388 -0.036307 4 C -0.041577 -0.061794 0.530855 4.905478 0.521551 -0.044778 5 C -0.028606 -0.041362 -0.018388 0.521551 4.832016 0.542764 6 C 0.539130 -0.043456 -0.036307 -0.044778 0.542764 4.824820 7 H 0.371195 -0.035105 0.003621 0.000793 0.004393 -0.039369 8 H -0.037817 0.370632 -0.038863 0.005549 0.000122 0.004735 9 H 0.000226 0.005155 -0.039117 0.369729 -0.036073 0.004442 10 H 0.004292 0.000873 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0.000000 0.000000 -0.000000 35 C 0.000000 0.000000 0.000000 -0.000000 0.000000 36 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 41 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C -0.112604 -0.000000 2 C -0.086543 0.000000 3 C 0.226931 0.000000 4 C -0.089448 -0.000000 5 C -0.111464 0.000000 6 C -0.088458 -0.000000 7 H 0.112691 -0.000000 8 H 0.116110 0.000000 9 H 0.122178 0.000000 10 H 0.113504 0.000000 11 H 0.109257 0.000000 12 N -0.417454 -0.000000 13 N -0.331042 0.000000 14 O -0.613152 -0.000000 15 C 0.358063 0.000000 16 C -0.385304 -0.000000 17 C -0.188382 0.000000 18 C 0.080208 0.000000 19 C 0.637751 0.000000 20 C 0.468938 0.000000 21 C 0.330505 -0.000000 22 C 0.032255 0.000000 23 C 0.316813 0.000000 24 H 0.153204 0.000000 25 H 0.155223 -0.000000 26 H 0.151998 0.000000 27 H 0.160246 0.000000 28 H 0.152721 -0.000000 29 H 0.151996 -0.000000 30 N -0.590795 -0.000000 31 N -0.696874 -0.000000 32 O -0.523263 -0.000000 33 C -0.127026 -0.000000 34 C -0.115988 -0.000000 35 C -0.095787 -0.000000 36 C -0.126701 0.000000 37 H 0.115729 -0.000000 38 H 0.301756 0.000000 39 H 0.113404 0.000000 40 H 0.113646 -0.000000 41 H 0.105159 -0.000000 Sum of Mulliken charges = -0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.000087 -0.000000 2 C 0.029566 0.000000 3 C 0.226931 0.000000 4 C 0.032730 -0.000000 5 C 0.002039 0.000000 6 C 0.020799 -0.000000 12 N -0.417454 -0.000000 13 N -0.331042 0.000000 14 O -0.613152 -0.000000 15 C 0.358063 0.000000 16 C 0.075122 -0.000000 17 C 0.276581 -0.000000 18 C 0.080208 0.000000 19 C 0.637751 0.000000 20 C 0.468938 0.000000 21 C 0.330505 -0.000000 22 C 0.032255 0.000000 23 C 0.316813 0.000000 30 N -0.590795 -0.000000 31 N -0.395118 -0.000000 32 O -0.523263 -0.000000 33 C -0.013380 -0.000000 34 C -0.010829 -0.000000 35 C 0.017617 -0.000000 36 C -0.010972 0.000000 Electronic spatial extent (au): = 10905.4442 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.8007 Y= -0.7216 Z= -1.3199 Tot= 8.9283 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.8074 YY= -130.8888 ZZ= -140.1914 XY= 27.6181 XZ= 2.4107 YZ= -1.4916 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.8218 YY= -2.2596 ZZ= -11.5622 XY= 27.6181 XZ= 2.4107 YZ= -1.4916 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 83.1891 YYY= -3.2461 ZZZ= -1.8863 XYY= 78.6701 XXY= -79.8323 XXZ= 14.2308 XZZ= 28.6346 YZZ= 9.2646 YYZ= -21.8022 XYZ= 0.2032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10273.3341 YYYY= -2700.6226 ZZZZ= -363.6732 XXXY= 237.0290 XXXZ= 150.4716 YYYX= 238.8222 YYYZ= 12.8564 ZZZX= 0.8786 ZZZY= 3.6400 XXYY= -2166.8129 XXZZ= -1989.9323 YYZZ= -545.6844 XXYZ= -39.9710 YYXZ= -12.8121 ZZXY= -21.1541 N-N= 2.025983768506D+03 E-N=-6.616852108409D+03 KE= 1.092784525809D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 C(13) -0.00000 -0.00000 -0.00000 -0.00000 3 C(13) -0.00000 -0.00000 -0.00000 -0.00000 4 C(13) 0.00000 0.00000 0.00000 0.00000 5 C(13) 0.00000 0.00000 0.00000 0.00000 6 C(13) -0.00000 -0.00000 -0.00000 -0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 H(1) 0.00000 0.00000 0.00000 0.00000 10 H(1) -0.00000 -0.00000 -0.00000 -0.00000 11 H(1) 0.00000 0.00000 0.00000 0.00000 12 N(14) -0.00000 -0.00000 -0.00000 -0.00000 13 N(14) 0.00000 0.00000 0.00000 0.00000 14 O(17) 0.00000 -0.00000 -0.00000 -0.00000 15 C(13) 0.00000 0.00000 0.00000 0.00000 16 C(13) 0.00000 0.00000 0.00000 0.00000 17 C(13) -0.00000 -0.00000 -0.00000 -0.00000 18 C(13) -0.00000 -0.00000 -0.00000 -0.00000 19 C(13) -0.00000 -0.00000 -0.00000 -0.00000 20 C(13) -0.00000 -0.00000 -0.00000 -0.00000 21 C(13) 0.00000 0.00000 0.00000 0.00000 22 C(13) 0.00000 0.00000 0.00000 0.00000 23 C(13) -0.00000 -0.00000 -0.00000 -0.00000 24 H(1) 0.00000 0.00000 0.00000 0.00000 25 H(1) -0.00000 -0.00000 -0.00000 -0.00000 26 H(1) 0.00000 0.00000 0.00000 0.00000 27 H(1) -0.00000 -0.00000 -0.00000 -0.00000 28 H(1) -0.00000 -0.00000 -0.00000 -0.00000 29 H(1) -0.00000 -0.00000 -0.00000 -0.00000 30 N(14) -0.00000 -0.00000 -0.00000 -0.00000 31 N(14) -0.00000 -0.00000 -0.00000 -0.00000 32 O(17) -0.00000 0.00000 0.00000 0.00000 33 C(13) -0.00000 -0.00000 -0.00000 -0.00000 34 C(13) -0.00000 -0.00000 -0.00000 -0.00000 35 C(13) -0.00000 -0.00000 -0.00000 -0.00000 36 C(13) -0.00000 -0.00000 -0.00000 -0.00000 37 H(1) -0.00000 -0.00000 -0.00000 -0.00000 38 H(1) -0.00000 -0.00000 -0.00000 -0.00000 39 H(1) 0.00000 0.00000 0.00000 0.00000 40 H(1) -0.00000 -0.00000 -0.00000 -0.00000 41 H(1) -0.00000 -0.00000 -0.00000 -0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 18 Atom 0.000000 0.000000 0.000000 19 Atom 0.000000 0.000000 0.000000 20 Atom 0.000000 0.000000 0.000000 21 Atom 0.000000 0.000000 0.000000 22 Atom 0.000000 0.000000 0.000000 23 Atom 0.000000 0.000000 0.000000 24 Atom 0.000000 0.000000 0.000000 25 Atom 0.000000 0.000000 0.000000 26 Atom 0.000000 0.000000 0.000000 27 Atom 0.000000 0.000000 0.000000 28 Atom 0.000000 0.000000 0.000000 29 Atom 0.000000 0.000000 0.000000 30 Atom 0.000000 0.000000 0.000000 31 Atom 0.000000 0.000000 0.000000 32 Atom 0.000000 0.000000 0.000000 33 Atom 0.000000 0.000000 0.000000 34 Atom 0.000000 0.000000 0.000000 35 Atom 0.000000 0.000000 0.000000 36 Atom 0.000000 0.000000 0.000000 37 Atom 0.000000 0.000000 0.000000 38 Atom 0.000000 0.000000 0.000000 39 Atom 0.000000 0.000000 0.000000 40 Atom 0.000000 0.000000 0.000000 41 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 18 Atom 0.000000 0.000000 0.000000 19 Atom 0.000000 0.000000 0.000000 20 Atom 0.000000 0.000000 0.000000 21 Atom 0.000000 0.000000 0.000000 22 Atom 0.000000 0.000000 0.000000 23 Atom 0.000000 0.000000 0.000000 24 Atom 0.000000 0.000000 0.000000 25 Atom 0.000000 0.000000 0.000000 26 Atom 0.000000 0.000000 0.000000 27 Atom 0.000000 0.000000 0.000000 28 Atom 0.000000 0.000000 0.000000 29 Atom 0.000000 0.000000 0.000000 30 Atom 0.000000 0.000000 0.000000 31 Atom 0.000000 0.000000 0.000000 32 Atom 0.000000 0.000000 0.000000 33 Atom 0.000000 0.000000 0.000000 34 Atom 0.000000 0.000000 0.000000 35 Atom 0.000000 0.000000 0.000000 36 Atom 0.000000 0.000000 0.000000 37 Atom 0.000000 0.000000 0.000000 38 Atom 0.000000 0.000000 0.000000 39 Atom 0.000000 0.000000 0.000000 40 Atom 0.000000 0.000000 0.000000 41 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 10 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 11 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 12 N(14) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 13 N(14) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 -0.000 -0.000 -0.000 1.0000 0.0000 0.0000 14 O(17) Bbb 0.0000 -0.000 -0.000 -0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 -0.000 -0.000 -0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 15 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 16 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 17 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 18 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 19 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 20 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 21 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 22 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 23 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 24 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 25 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 26 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 27 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 28 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 29 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 30 N(14) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 31 N(14) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 -0.000 -0.000 -0.000 1.0000 0.0000 0.0000 32 O(17) Bbb 0.0000 -0.000 -0.000 -0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 -0.000 -0.000 -0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 33 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 34 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 35 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 36 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 37 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 38 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 39 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 40 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 41 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- 1\1\GINC-PHOSPHORUS\FOpt\UB3LYP\6-31G(d,p)\C19H16N4O2\ROOT\01-Aug-2024 \0\\# opt=readfc freq ub3lyp/6-31g(d,p) scrf=(cpcm,solvent=ethanol) gu ess=read scf=qc geom=allcheck\\L6_sob\\0,1\C,0.3782605201,-3.283264829 ,-0.7474579543\C,1.7246507478,-3.5368437299,-0.4864244685\C,2.16125890 1,-3.632068535,0.8385247618\C,1.2587301188,-3.4842756893,1.8983194665\ C,-0.0896554869,-3.2554802976,1.6234337119\C,-0.5325611079,-3.14906996 2,0.3030934844\H,0.039919443,-3.2042172876,-1.7758983192\H,2.435942140 9,-3.6583693231,-1.2944239131\H,1.6142527816,-3.542237907,2.9215993996 \H,-0.7907454539,-3.1475905461,2.4451704344\H,-1.5814836014,-2.9637478 237,0.0942281507\N,3.5466702267,-3.8648655548,1.0870152699\N,3.9414311 112,-4.6379305921,2.1923667497\O,4.4168304626,-2.0786984454,-0.1091514 577\C,5.2464376918,-4.3371788596,2.4550226362\C,6.0428743695,-5.082888 498,3.4692371236\C,3.4009061506,-5.9978657343,2.284033688\C,5.67770494 14,-3.2990598422,1.639039512\C,4.5632741436,-2.9628002374,0.7526403827 \C,7.4706156567,-1.8420074516,1.0583397808\C,8.8970073631,-1.346706821 6,1.2967834083\C,9.0999742232,-0.3043673188,0.2847828096\C,7.908719427 3,-0.2053174993,-0.468443632\H,6.9935166941,-4.5680819929,3.6087012896 \H,6.2492626588,-6.1076195827,3.1404299143\H,5.5182991549,-5.137556801 6,4.4278221383\H,3.7039211953,-6.418612993,3.2417177455\H,3.7713487396 ,-6.6266078931,1.4673357763\H,2.313064559,-5.9576355729,2.2517242989\N ,6.9437668417,-2.770013464,1.7764315845\N,6.9690021277,-1.119347638,-0 .0102586858\O,9.6655322665,-1.7606548774,2.1562796669\C,10.1965396657, 0.5123866387,0.0051618504\C,10.0951938093,1.4344516352,-1.0352806789\C ,8.9046841111,1.5266306967,-1.7769815789\C,7.797965002,0.715878431,-1. 5108711123\H,6.88731453,0.8002990959,-2.0945159622\H,5.9990007167,-1.2 37954455,-0.3200437835\H,8.8395581556,2.2503549808,-2.5842976484\H,11. 1044905004,0.4227044652,0.594191065\H,10.9309532106,2.0829051422,-1.27 5971735\\Version=ES64L-G09RevE.01\State=1-A\HF=-1103.144046\S2=0.\S2-1 =0.\S2A=0.\RMSD=0.000e+00\RMSF=1.113e-06\Dipole=-3.0163674,-1.7994564, -0.0487403\Quadrupole=-7.6659773,9.2155065,-1.5495292,11.0039723,-12.5 138339,-12.9031602\PG=C01 [X(C19H16N4O2)]\\@ It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 0 days 0 hours 38 minutes 17.8 seconds. File lengths (MBytes): RWF= 247 Int= 0 D2E= 0 Chk= 42 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 1 11:33:18 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=4,74=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,8=3,38=6,53=4,98=1/8; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "L6_sob.chk" ------ L6_sob ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3782605201,-3.283264829,-0.7474579543 C,0,1.7246507478,-3.5368437299,-0.4864244685 C,0,2.161258901,-3.632068535,0.8385247618 C,0,1.2587301188,-3.4842756893,1.8983194665 C,0,-0.0896554869,-3.2554802976,1.6234337119 C,0,-0.5325611079,-3.149069962,0.3030934844 H,0,0.039919443,-3.2042172876,-1.7758983192 H,0,2.4359421409,-3.6583693231,-1.2944239131 H,0,1.6142527816,-3.542237907,2.9215993996 H,0,-0.7907454539,-3.1475905461,2.4451704344 H,0,-1.5814836014,-2.9637478237,0.0942281507 N,0,3.5466702267,-3.8648655548,1.0870152699 N,0,3.9414311112,-4.6379305921,2.1923667497 O,0,4.4168304626,-2.0786984454,-0.1091514577 C,0,5.2464376918,-4.3371788596,2.4550226362 C,0,6.0428743695,-5.082888498,3.4692371236 C,0,3.4009061506,-5.9978657343,2.284033688 C,0,5.6777049414,-3.2990598422,1.639039512 C,0,4.5632741436,-2.9628002374,0.7526403827 C,0,7.4706156567,-1.8420074516,1.0583397808 C,0,8.8970073631,-1.3467068216,1.2967834083 C,0,9.0999742232,-0.3043673188,0.2847828096 C,0,7.9087194273,-0.2053174993,-0.468443632 H,0,6.9935166941,-4.5680819929,3.6087012896 H,0,6.2492626588,-6.1076195827,3.1404299143 H,0,5.5182991549,-5.1375568016,4.4278221383 H,0,3.7039211953,-6.418612993,3.2417177455 H,0,3.7713487396,-6.6266078931,1.4673357763 H,0,2.313064559,-5.9576355729,2.2517242989 N,0,6.9437668417,-2.770013464,1.7764315845 N,0,6.9690021277,-1.119347638,-0.0102586858 O,0,9.6655322665,-1.7606548774,2.1562796669 C,0,10.1965396657,0.5123866387,0.0051618504 C,0,10.0951938093,1.4344516352,-1.0352806789 C,0,8.9046841111,1.5266306967,-1.7769815789 C,0,7.797965002,0.715878431,-1.5108711123 H,0,6.88731453,0.8002990959,-2.0945159622 H,0,5.9990007167,-1.237954455,-0.3200437835 H,0,8.8395581556,2.2503549808,-2.5842976484 H,0,11.1044905004,0.4227044652,0.594191065 H,0,10.9309532106,2.0829051422,-1.275971735 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3947 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3969 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0855 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3983 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0833 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3998 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.4266 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.395 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0848 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3967 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0855 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.0855 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.4054 calculate D2E/DX2 analytically ! ! R14 R(12,19) 1.3996 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.3647 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.4663 calculate D2E/DX2 analytically ! ! R17 R(14,19) 1.2433 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4896 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.3891 calculate D2E/DX2 analytically ! ! R20 R(16,24) 1.09 calculate D2E/DX2 analytically ! ! R21 R(16,25) 1.0958 calculate D2E/DX2 analytically ! ! R22 R(16,26) 1.0941 calculate D2E/DX2 analytically ! ! R23 R(17,27) 1.089 calculate D2E/DX2 analytically ! ! R24 R(17,28) 1.0952 calculate D2E/DX2 analytically ! ! R25 R(17,29) 1.0891 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.4631 calculate D2E/DX2 analytically ! ! R27 R(18,30) 1.379 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.5287 calculate D2E/DX2 analytically ! ! R29 R(20,30) 1.2862 calculate D2E/DX2 analytically ! ! R30 R(20,31) 1.3841 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.4669 calculate D2E/DX2 analytically ! ! R32 R(21,32) 1.225 calculate D2E/DX2 analytically ! ! R33 R(22,23) 1.4129 calculate D2E/DX2 analytically ! ! R34 R(22,33) 1.3956 calculate D2E/DX2 analytically ! ! R35 R(23,31) 1.3887 calculate D2E/DX2 analytically ! ! R36 R(23,36) 1.3955 calculate D2E/DX2 analytically ! ! R37 R(31,38) 1.0252 calculate D2E/DX2 analytically ! ! R38 R(33,34) 1.3939 calculate D2E/DX2 analytically ! ! R39 R(33,40) 1.086 calculate D2E/DX2 analytically ! ! R40 R(34,35) 1.4057 calculate D2E/DX2 analytically ! ! R41 R(34,41) 1.0849 calculate D2E/DX2 analytically ! ! R42 R(35,36) 1.3975 calculate D2E/DX2 analytically ! ! R43 R(35,39) 1.0862 calculate D2E/DX2 analytically ! ! R44 R(36,37) 1.0849 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4085 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.4349 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1513 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.4166 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.9736 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.6096 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.5886 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 118.6449 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.7613 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.4274 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 119.8143 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 120.7572 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.3499 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 119.4321 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 120.2131 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7929 calculate D2E/DX2 analytically ! ! A17 A(1,6,11) 120.1181 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 120.089 calculate D2E/DX2 analytically ! ! A19 A(3,12,13) 119.9674 calculate D2E/DX2 analytically ! ! A20 A(3,12,19) 123.9562 calculate D2E/DX2 analytically ! ! A21 A(13,12,19) 109.7784 calculate D2E/DX2 analytically ! ! A22 A(12,13,15) 107.3818 calculate D2E/DX2 analytically ! ! A23 A(12,13,17) 117.1152 calculate D2E/DX2 analytically ! ! A24 A(15,13,17) 123.0153 calculate D2E/DX2 analytically ! ! A25 A(13,15,16) 122.1387 calculate D2E/DX2 analytically ! ! A26 A(13,15,18) 110.3972 calculate D2E/DX2 analytically ! ! A27 A(16,15,18) 127.4506 calculate D2E/DX2 analytically ! ! A28 A(15,16,24) 108.4794 calculate D2E/DX2 analytically ! ! A29 A(15,16,25) 111.3789 calculate D2E/DX2 analytically ! ! A30 A(15,16,26) 111.4191 calculate D2E/DX2 analytically ! ! A31 A(24,16,25) 108.408 calculate D2E/DX2 analytically ! ! A32 A(24,16,26) 109.2472 calculate D2E/DX2 analytically ! ! A33 A(25,16,26) 107.8468 calculate D2E/DX2 analytically ! ! A34 A(13,17,27) 108.1033 calculate D2E/DX2 analytically ! ! A35 A(13,17,28) 111.1697 calculate D2E/DX2 analytically ! ! A36 A(13,17,29) 109.3967 calculate D2E/DX2 analytically ! ! A37 A(27,17,28) 109.8672 calculate D2E/DX2 analytically ! ! A38 A(27,17,29) 108.5595 calculate D2E/DX2 analytically ! ! A39 A(28,17,29) 109.6903 calculate D2E/DX2 analytically ! ! A40 A(15,18,19) 106.9274 calculate D2E/DX2 analytically ! ! A41 A(15,18,30) 120.8792 calculate D2E/DX2 analytically ! ! A42 A(19,18,30) 132.1815 calculate D2E/DX2 analytically ! ! A43 A(12,19,14) 122.5708 calculate D2E/DX2 analytically ! ! A44 A(12,19,18) 105.0925 calculate D2E/DX2 analytically ! ! A45 A(14,19,18) 132.3048 calculate D2E/DX2 analytically ! ! A46 A(21,20,30) 121.9304 calculate D2E/DX2 analytically ! ! A47 A(21,20,31) 106.8234 calculate D2E/DX2 analytically ! ! A48 A(30,20,31) 131.2447 calculate D2E/DX2 analytically ! ! A49 A(20,21,22) 104.5799 calculate D2E/DX2 analytically ! ! A50 A(20,21,32) 125.8267 calculate D2E/DX2 analytically ! ! A51 A(22,21,32) 129.5934 calculate D2E/DX2 analytically ! ! A52 A(21,22,23) 107.5142 calculate D2E/DX2 analytically ! ! A53 A(21,22,33) 131.5128 calculate D2E/DX2 analytically ! ! A54 A(23,22,33) 120.9728 calculate D2E/DX2 analytically ! ! A55 A(22,23,31) 110.396 calculate D2E/DX2 analytically ! ! A56 A(22,23,36) 120.7578 calculate D2E/DX2 analytically ! ! A57 A(31,23,36) 128.846 calculate D2E/DX2 analytically ! ! A58 A(18,30,20) 126.6712 calculate D2E/DX2 analytically ! ! A59 A(20,31,23) 110.6797 calculate D2E/DX2 analytically ! ! A60 A(20,31,38) 121.0514 calculate D2E/DX2 analytically ! ! A61 A(23,31,38) 128.0783 calculate D2E/DX2 analytically ! ! A62 A(22,33,34) 118.656 calculate D2E/DX2 analytically ! ! A63 A(22,33,40) 119.9941 calculate D2E/DX2 analytically ! ! A64 A(34,33,40) 121.3499 calculate D2E/DX2 analytically ! ! A65 A(33,34,35) 119.9206 calculate D2E/DX2 analytically ! ! A66 A(33,34,41) 120.3305 calculate D2E/DX2 analytically ! ! A67 A(35,34,41) 119.7489 calculate D2E/DX2 analytically ! ! A68 A(34,35,36) 122.1539 calculate D2E/DX2 analytically ! ! A69 A(34,35,39) 119.121 calculate D2E/DX2 analytically ! ! A70 A(36,35,39) 118.7251 calculate D2E/DX2 analytically ! ! A71 A(23,36,35) 117.5387 calculate D2E/DX2 analytically ! ! A72 A(23,36,37) 121.3203 calculate D2E/DX2 analytically ! ! A73 A(35,36,37) 121.141 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1452 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.0082 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.688 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.1586 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6777 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,11) -179.2559 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.8385 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,11) -0.0951 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.4325 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -178.7439 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.7188 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) 1.1049 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.7428 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) -178.8699 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 179.9016 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,9) 0.2889 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,13) -146.0868 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,19) 64.6881 calculate D2E/DX2 analytically ! ! D19 D(4,3,12,13) 34.7383 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,19) -114.4868 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.2173 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,10) 179.5863 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,6) 178.3917 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,10) -0.8047 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.5157 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,11) -179.5507 calculate D2E/DX2 analytically ! ! D27 D(10,5,6,1) 179.7058 calculate D2E/DX2 analytically ! ! D28 D(10,5,6,11) -0.3606 calculate D2E/DX2 analytically ! ! D29 D(3,12,13,15) -160.0109 calculate D2E/DX2 analytically ! ! D30 D(3,12,13,17) 56.6941 calculate D2E/DX2 analytically ! ! D31 D(19,12,13,15) -6.8197 calculate D2E/DX2 analytically ! ! D32 D(19,12,13,17) -150.1148 calculate D2E/DX2 analytically ! ! D33 D(3,12,19,14) -21.1678 calculate D2E/DX2 analytically ! ! D34 D(3,12,19,18) 157.0118 calculate D2E/DX2 analytically ! ! D35 D(13,12,19,14) -173.0654 calculate D2E/DX2 analytically ! ! D36 D(13,12,19,18) 5.1142 calculate D2E/DX2 analytically ! ! D37 D(12,13,15,16) -173.0038 calculate D2E/DX2 analytically ! ! D38 D(12,13,15,18) 5.7511 calculate D2E/DX2 analytically ! ! D39 D(17,13,15,16) -32.383 calculate D2E/DX2 analytically ! ! D40 D(17,13,15,18) 146.3719 calculate D2E/DX2 analytically ! ! D41 D(12,13,17,27) -173.5383 calculate D2E/DX2 analytically ! ! D42 D(12,13,17,28) 65.7966 calculate D2E/DX2 analytically ! ! D43 D(12,13,17,29) -55.4963 calculate D2E/DX2 analytically ! ! D44 D(15,13,17,27) 49.3243 calculate D2E/DX2 analytically ! ! D45 D(15,13,17,28) -71.3408 calculate D2E/DX2 analytically ! ! D46 D(15,13,17,29) 167.3663 calculate D2E/DX2 analytically ! ! D47 D(13,15,16,24) -171.3832 calculate D2E/DX2 analytically ! ! D48 D(13,15,16,25) 69.3826 calculate D2E/DX2 analytically ! ! D49 D(13,15,16,26) -51.0884 calculate D2E/DX2 analytically ! ! D50 D(18,15,16,24) 10.0869 calculate D2E/DX2 analytically ! ! D51 D(18,15,16,25) -109.1472 calculate D2E/DX2 analytically ! ! D52 D(18,15,16,26) 130.3817 calculate D2E/DX2 analytically ! ! D53 D(13,15,18,19) -2.5894 calculate D2E/DX2 analytically ! ! D54 D(13,15,18,30) 176.3007 calculate D2E/DX2 analytically ! ! D55 D(16,15,18,19) 176.0825 calculate D2E/DX2 analytically ! ! D56 D(16,15,18,30) -5.0275 calculate D2E/DX2 analytically ! ! D57 D(15,18,19,12) -1.5981 calculate D2E/DX2 analytically ! ! D58 D(15,18,19,14) 176.3275 calculate D2E/DX2 analytically ! ! D59 D(30,18,19,12) 179.6876 calculate D2E/DX2 analytically ! ! D60 D(30,18,19,14) -2.3869 calculate D2E/DX2 analytically ! ! D61 D(15,18,30,20) 177.6735 calculate D2E/DX2 analytically ! ! D62 D(19,18,30,20) -3.7595 calculate D2E/DX2 analytically ! ! D63 D(30,20,21,22) -179.8553 calculate D2E/DX2 analytically ! ! D64 D(30,20,21,32) 0.2063 calculate D2E/DX2 analytically ! ! D65 D(31,20,21,22) 0.5402 calculate D2E/DX2 analytically ! ! D66 D(31,20,21,32) -179.3982 calculate D2E/DX2 analytically ! ! D67 D(21,20,30,18) -179.2576 calculate D2E/DX2 analytically ! ! D68 D(31,20,30,18) 0.2389 calculate D2E/DX2 analytically ! ! D69 D(21,20,31,23) -0.8373 calculate D2E/DX2 analytically ! ! D70 D(21,20,31,38) -176.2073 calculate D2E/DX2 analytically ! ! D71 D(30,20,31,23) 179.6091 calculate D2E/DX2 analytically ! ! D72 D(30,20,31,38) 4.2391 calculate D2E/DX2 analytically ! ! D73 D(20,21,22,23) -0.0628 calculate D2E/DX2 analytically ! ! D74 D(20,21,22,33) 179.78 calculate D2E/DX2 analytically ! ! D75 D(32,21,22,23) 179.8723 calculate D2E/DX2 analytically ! ! D76 D(32,21,22,33) -0.2848 calculate D2E/DX2 analytically ! ! D77 D(21,22,23,31) -0.4436 calculate D2E/DX2 analytically ! ! D78 D(21,22,23,36) 179.7123 calculate D2E/DX2 analytically ! ! D79 D(33,22,23,31) 179.6936 calculate D2E/DX2 analytically ! ! D80 D(33,22,23,36) -0.1505 calculate D2E/DX2 analytically ! ! D81 D(21,22,33,34) -179.7434 calculate D2E/DX2 analytically ! ! D82 D(21,22,33,40) 0.1853 calculate D2E/DX2 analytically ! ! D83 D(23,22,33,34) 0.0818 calculate D2E/DX2 analytically ! ! D84 D(23,22,33,40) -179.9895 calculate D2E/DX2 analytically ! ! D85 D(22,23,31,20) 0.8293 calculate D2E/DX2 analytically ! ! D86 D(22,23,31,38) 175.7893 calculate D2E/DX2 analytically ! ! D87 D(36,23,31,20) -179.3427 calculate D2E/DX2 analytically ! ! D88 D(36,23,31,38) -4.3827 calculate D2E/DX2 analytically ! ! D89 D(22,23,36,35) 0.0982 calculate D2E/DX2 analytically ! ! D90 D(22,23,36,37) -179.9431 calculate D2E/DX2 analytically ! ! D91 D(31,23,36,35) -179.7143 calculate D2E/DX2 analytically ! ! D92 D(31,23,36,37) 0.2445 calculate D2E/DX2 analytically ! ! D93 D(22,33,34,35) 0.0325 calculate D2E/DX2 analytically ! ! D94 D(22,33,34,41) 179.9934 calculate D2E/DX2 analytically ! ! D95 D(40,33,34,35) -179.8952 calculate D2E/DX2 analytically ! ! D96 D(40,33,34,41) 0.0657 calculate D2E/DX2 analytically ! ! D97 D(33,34,35,36) -0.0836 calculate D2E/DX2 analytically ! ! D98 D(33,34,35,39) 179.9407 calculate D2E/DX2 analytically ! ! D99 D(41,34,35,36) 179.9553 calculate D2E/DX2 analytically ! ! D100 D(41,34,35,39) -0.0204 calculate D2E/DX2 analytically ! ! D101 D(34,35,36,23) 0.017 calculate D2E/DX2 analytically ! ! D102 D(34,35,36,37) -179.9418 calculate D2E/DX2 analytically ! ! D103 D(39,35,36,23) 179.9928 calculate D2E/DX2 analytically ! ! D104 D(39,35,36,37) 0.034 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 6 0 0.378261 -3.283265 -0.747458 2 6 0 1.724651 -3.536844 -0.486424 3 6 0 2.161259 -3.632069 0.838525 4 6 0 1.258730 -3.484276 1.898319 5 6 0 -0.089655 -3.255480 1.623434 6 6 0 -0.532561 -3.149070 0.303093 7 1 0 0.039919 -3.204217 -1.775898 8 1 0 2.435942 -3.658369 -1.294424 9 1 0 1.614253 -3.542238 2.921599 10 1 0 -0.790745 -3.147591 2.445170 11 1 0 -1.581484 -2.963748 0.094228 12 7 0 3.546670 -3.864866 1.087015 13 7 0 3.941431 -4.637931 2.192367 14 8 0 4.416830 -2.078698 -0.109151 15 6 0 5.246438 -4.337179 2.455023 16 6 0 6.042874 -5.082888 3.469237 17 6 0 3.400906 -5.997866 2.284034 18 6 0 5.677705 -3.299060 1.639040 19 6 0 4.563274 -2.962800 0.752640 20 6 0 7.470616 -1.842007 1.058340 21 6 0 8.897007 -1.346707 1.296783 22 6 0 9.099974 -0.304367 0.284783 23 6 0 7.908719 -0.205317 -0.468444 24 1 0 6.993517 -4.568082 3.608701 25 1 0 6.249263 -6.107620 3.140430 26 1 0 5.518299 -5.137557 4.427822 27 1 0 3.703921 -6.418613 3.241718 28 1 0 3.771349 -6.626608 1.467336 29 1 0 2.313065 -5.957636 2.251724 30 7 0 6.943767 -2.770013 1.776432 31 7 0 6.969002 -1.119348 -0.010259 32 8 0 9.665532 -1.760655 2.156280 33 6 0 10.196540 0.512387 0.005162 34 6 0 10.095194 1.434452 -1.035281 35 6 0 8.904684 1.526631 -1.776982 36 6 0 7.797965 0.715878 -1.510871 37 1 0 6.887315 0.800299 -2.094516 38 1 0 5.999001 -1.237954 -0.320044 39 1 0 8.839558 2.250355 -2.584298 40 1 0 11.104491 0.422704 0.594191 41 1 0 10.930953 2.082905 -1.275972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394707 0.000000 3 C 2.411657 1.398279 0.000000 4 C 2.795670 2.430401 1.399845 0.000000 5 C 2.416784 2.796851 2.413403 1.395010 0.000000 6 C 1.396876 2.422543 2.788663 2.421948 1.396706 7 H 1.085547 2.147488 3.393869 3.881212 3.402187 8 H 2.161927 1.083313 2.150724 3.407308 3.880059 9 H 3.880300 3.409816 2.155571 1.084831 2.161196 10 H 3.402625 3.882394 3.395638 2.147732 1.085550 11 H 2.156646 3.405308 3.874113 3.404777 2.156184 12 N 3.707070 2.429623 1.426642 2.457180 3.725850 13 N 4.813925 3.647250 2.452276 2.935007 4.299362 14 O 4.262448 3.084859 2.898043 3.997397 4.969415 15 C 5.921635 4.657857 3.553671 4.115723 5.507767 16 C 7.287456 6.056779 4.908408 5.283122 6.659905 17 C 5.069062 4.067173 3.036975 3.325031 4.487883 18 C 5.812033 4.494527 3.621755 4.430448 5.767546 19 C 4.457278 3.150014 2.494990 3.536174 4.742752 20 C 7.459198 6.186669 5.607308 6.479979 7.712000 21 C 8.972080 7.708387 7.127635 7.954516 9.192944 22 C 9.274030 8.089441 7.715309 8.613967 9.744247 23 C 8.139989 7.024393 6.817924 7.783026 8.812119 24 H 8.024244 6.752367 5.648072 6.081761 7.472318 25 H 7.586918 6.343112 5.304611 5.773230 7.114623 26 H 7.526083 6.411230 5.139968 5.222610 6.546446 27 H 6.066626 5.110885 3.989984 4.048952 5.197641 28 H 5.253218 4.189606 3.457609 4.046387 5.127984 29 H 4.459913 3.701881 2.725516 2.711831 3.670076 30 N 7.052611 5.740010 4.949262 5.731027 7.051817 31 N 6.975950 5.794328 5.490774 6.468598 7.553586 32 O 9.849033 8.555485 7.845558 8.585554 9.883426 33 C 10.553294 9.402703 9.079468 9.972051 11.073456 34 C 10.805484 9.750949 9.598338 10.530099 11.523688 35 C 9.843521 8.880157 8.884078 9.852798 10.739160 36 C 8.463330 7.484670 7.496450 8.486782 9.370705 37 H 7.801144 6.931801 7.112258 8.122886 8.885415 38 H 5.996557 4.856196 4.669296 5.695372 6.702182 39 H 10.275626 9.408222 9.535109 10.509462 11.302658 40 H 11.427434 10.238513 9.822539 10.672593 11.827818 41 H 11.850503 10.814849 10.678931 11.602652 12.584066 6 7 8 9 10 6 C 0.000000 7 H 2.157077 0.000000 8 H 3.409319 2.485759 0.000000 9 H 3.408807 4.965810 4.296919 0.000000 10 H 2.157581 4.302398 4.965579 2.483294 0.000000 11 H 1.085453 2.486794 4.307036 4.305974 2.487166 12 N 4.215095 4.574935 2.635832 2.684031 4.601331 13 N 5.079632 5.746691 3.922212 2.673590 4.967748 14 O 5.080563 4.816865 2.797168 4.379708 5.897960 15 C 6.280066 6.803832 4.734767 3.747318 6.153275 16 C 7.549866 8.190013 6.142612 4.720826 7.175824 17 C 5.245181 5.965212 4.382894 3.103019 5.071487 18 C 6.354105 6.592073 4.386723 4.267990 6.520249 19 C 5.119016 5.187729 3.033122 3.706327 5.618214 20 C 8.144302 8.068691 5.846589 6.376481 8.478086 21 C 9.651564 9.557182 7.335087 7.778104 9.920410 22 C 10.043824 9.733454 7.625782 8.571618 10.515585 23 C 8.973080 8.521787 6.523580 7.889724 9.634667 24 H 8.341612 8.899806 6.755716 5.519144 7.997896 25 H 7.924432 8.435400 6.340991 5.302112 7.668564 26 H 7.588173 8.499211 6.665810 4.478317 6.906151 27 H 6.105179 6.995264 5.459240 3.569695 5.615702 28 H 5.654412 6.012894 4.268614 4.035007 5.820002 29 H 4.447785 5.382401 4.228107 2.602156 4.191350 30 N 7.629541 7.776290 5.526284 5.505584 7.772545 31 N 7.777623 7.448245 5.352041 6.568069 8.387883 32 O 10.457682 10.497539 8.232597 8.281477 10.551815 33 C 11.340575 10.960942 8.905672 9.929816 11.835097 34 C 11.651141 11.098392 9.201528 10.599561 12.313096 35 C 10.735478 10.048133 8.304319 10.045919 11.561845 36 C 9.360874 8.696244 6.923307 8.718753 10.214823 37 H 8.740744 7.938796 6.350952 8.474917 9.754342 38 H 6.833883 6.441766 4.416244 5.919796 7.575868 39 H 11.194974 10.384580 8.808127 10.773768 12.131616 40 H 12.176341 11.882618 9.765539 10.545246 12.556662 41 H 12.699574 12.116856 10.253184 11.664594 13.364251 11 12 13 14 15 11 H 0.000000 12 N 5.300528 0.000000 13 N 6.140656 1.405442 0.000000 14 O 6.066667 2.319135 3.474573 0.000000 15 C 7.353922 2.232428 1.364728 3.516244 0.000000 16 C 8.603039 3.659180 2.498890 4.947125 1.489639 17 C 6.230997 2.450263 1.466286 4.703117 2.488595 18 C 7.429313 2.272922 2.261281 2.476945 1.389068 19 C 6.179932 1.399647 2.294681 1.243289 2.292103 20 C 9.172149 4.414762 4.643097 3.277905 3.622647 21 C 10.670508 5.917029 6.015975 4.752310 4.859125 22 C 11.009185 6.645292 7.002086 5.023472 5.985253 23 C 9.898964 5.902476 6.516698 3.978936 5.718975 24 H 9.405107 4.328298 3.365428 5.163213 2.106318 25 H 8.971280 4.068226 2.895668 5.490883 2.147068 26 H 8.597232 4.082653 2.780899 5.581575 2.146265 27 H 7.055373 3.345011 2.080475 5.529143 2.707511 28 H 6.629840 2.796846 2.123543 4.856484 2.897050 29 H 5.365227 2.694071 2.096836 5.004570 3.357363 30 N 8.691791 3.635143 3.560356 3.227808 2.407783 31 N 8.747773 4.522636 5.137915 2.728317 4.404461 32 O 11.497602 6.558315 6.406665 5.725574 5.124073 33 C 12.280606 8.034395 8.392617 6.334969 7.350076 34 C 12.528557 8.687351 9.228235 6.741198 8.306887 35 C 11.559612 8.122747 8.853893 5.993404 8.104128 36 C 10.202453 6.767994 7.566379 4.605057 6.911729 37 H 9.522562 6.560930 7.525286 4.281774 7.055810 38 H 7.785482 3.859327 4.701663 1.804048 4.227592 39 H 11.956566 8.881955 9.708586 6.665401 9.038853 40 H 13.139709 8.703263 8.914797 7.174713 7.774057 41 H 13.561240 9.771761 10.298176 7.817558 9.351551 16 17 18 19 20 16 C 0.000000 17 C 3.036756 0.000000 18 C 2.581669 3.589343 0.000000 19 C 3.750185 3.592755 1.463123 0.000000 20 C 4.284178 5.944411 2.382172 3.130857 0.000000 21 C 5.179255 7.267398 3.780573 4.657155 1.528650 22 C 6.505450 8.300139 4.744905 5.278996 2.370134 23 C 6.540444 7.839013 4.357769 4.504083 2.280736 24 H 1.090044 4.087282 2.687256 4.079227 3.763436 25 H 1.095803 2.976339 3.235562 4.293482 4.901250 26 H 1.094099 3.133578 3.344068 4.375911 5.101529 27 H 2.703077 1.089039 4.024427 4.344725 6.316680 28 H 3.398604 1.095235 3.838783 3.815943 6.061704 29 H 4.019826 1.089065 4.331768 4.034815 6.705438 30 N 3.004428 4.819601 1.379014 2.598473 1.286243 31 N 5.354835 6.464907 3.023041 3.125358 1.384108 32 O 5.087705 7.564114 4.305461 5.426638 2.455555 33 C 7.782021 9.682834 6.133233 6.661031 3.752735 34 C 8.898747 10.539007 7.005164 7.289350 4.691145 35 C 8.910584 10.168651 6.735717 6.738087 4.630694 36 C 7.842673 8.877488 5.526045 5.396238 3.640162 37 H 8.141273 8.805781 5.675151 5.260074 4.154819 38 H 5.398527 6.015652 2.861712 2.487379 2.104869 39 H 9.911770 11.014206 7.657016 7.523214 5.647145 40 H 8.012328 10.169784 6.662825 7.367107 4.306901 41 H 9.887311 11.604917 8.065944 8.373873 5.729562 21 22 23 24 25 21 C 0.000000 22 C 1.466906 0.000000 23 C 2.322824 1.412887 0.000000 24 H 4.398352 5.802143 6.041061 0.000000 25 H 5.751163 7.068169 7.114417 1.772955 0.000000 26 H 5.965703 7.304306 7.349457 1.780878 1.769946 27 H 7.514995 8.674379 8.369628 3.792174 2.566270 28 H 7.360626 8.352449 7.880231 4.382390 3.034576 29 H 8.094497 9.049334 8.473478 5.067433 4.038062 30 N 2.463943 3.599119 3.542353 2.567633 3.671845 31 N 2.340354 2.300497 1.388688 4.999124 5.943713 32 O 1.225038 2.437854 3.520602 4.138942 5.615652 33 C 2.610230 1.395611 2.444079 7.004000 8.320780 34 C 3.822174 2.399275 2.791204 8.198621 9.439840 35 C 4.207631 2.764338 2.388276 8.354859 9.461183 36 C 3.653091 2.441414 1.395537 7.401175 8.401976 37 H 4.488810 3.431794 2.167636 7.833102 8.690864 38 H 3.320301 3.294455 2.176094 5.245365 5.979226 39 H 5.291970 3.850460 3.372481 9.394264 10.456475 40 H 2.915036 2.154635 3.425866 7.134096 8.526529 41 H 4.745339 3.389323 3.875818 9.143253 10.416695 26 27 28 29 30 26 H 0.000000 27 H 2.517919 0.000000 28 H 3.746143 1.787803 0.000000 29 H 3.959982 1.768352 1.785884 0.000000 30 N 3.829764 5.094697 5.003309 5.641830 0.000000 31 N 6.160122 7.022700 6.537445 7.085432 2.432611 32 O 5.810586 7.643007 7.674213 8.466554 2.927643 33 C 8.565496 10.033352 9.715260 10.443056 4.948947 34 C 9.694573 10.991438 10.546790 11.225368 5.959425 35 C 9.714864 10.740679 10.166220 10.756122 5.910422 36 C 8.644516 9.499961 8.887939 9.422157 4.866976 37 H 8.925986 9.524814 8.806530 9.245715 5.266361 38 H 6.162808 6.692739 6.098749 6.517324 2.763150 39 H 10.713628 11.639082 10.995588 11.547871 6.914773 40 H 8.764632 10.420242 10.209317 10.988418 5.376129 41 H 10.675447 12.038078 11.603503 12.302965 6.983240 31 32 33 34 35 31 N 0.000000 32 O 3.518016 0.000000 33 C 3.616600 3.174271 0.000000 34 C 4.164809 4.536449 1.393914 0.000000 35 C 3.724161 5.182247 2.423555 1.405678 0.000000 36 C 2.511388 4.803022 2.844807 2.453527 1.397484 37 H 2.834757 5.687376 3.929696 3.437240 2.167525 38 H 1.025152 4.455205 4.559472 4.942885 4.267153 39 H 4.634604 6.264464 3.401064 2.154477 1.086176 40 H 4.454834 3.045945 1.085989 2.167369 3.417640 41 H 5.249144 5.306090 2.155735 1.084858 2.160143 36 37 38 39 40 36 C 0.000000 37 H 1.084920 0.000000 38 H 2.910637 2.844702 0.000000 39 H 2.142844 2.480686 5.036260 0.000000 40 H 3.930693 5.015605 5.446066 4.309642 0.000000 41 H 3.426303 4.320429 6.022131 2.472588 2.506769 41 41 H 0.000000 Stoichiometry C19H16N4O2 Framework group C1[X(C19H16N4O2)] Deg. of freedom 117 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.554047 -2.693595 -0.552547 2 6 0 3.541299 -1.778471 -0.839070 3 6 0 3.404476 -0.634931 -0.046114 4 6 0 4.278443 -0.399873 1.021826 5 6 0 5.302510 -1.310547 1.282617 6 6 0 5.440239 -2.460352 0.501741 7 1 0 4.657350 -3.584023 -1.164822 8 1 0 2.858964 -1.942304 -1.664385 9 1 0 4.149509 0.482069 1.640221 10 1 0 5.984439 -1.124880 2.106582 11 1 0 6.234163 -3.169764 0.712995 12 7 0 2.346140 0.276435 -0.337050 13 7 0 2.531644 1.654993 -0.135967 14 8 0 0.570446 -1.211576 -0.231601 15 6 0 1.294446 2.224499 -0.049438 16 6 0 1.104095 3.700664 0.011631 17 6 0 3.655017 2.287110 -0.834862 18 6 0 0.309123 1.245431 -0.058148 19 6 0 0.987720 -0.040443 -0.221749 20 6 0 -2.022328 0.772029 0.064194 21 6 0 -3.460213 1.262846 0.232591 22 6 0 -4.278268 0.048930 0.137686 23 6 0 -3.401384 -1.039782 -0.067327 24 1 0 0.056022 3.905115 0.230585 25 1 0 1.357317 4.175902 -0.942733 26 1 0 1.729410 4.152398 0.787499 27 1 0 3.732549 3.316816 -0.488883 28 1 0 3.506367 2.269191 -1.919814 29 1 0 4.577426 1.766157 -0.582215 30 7 0 -1.020295 1.577835 0.096236 31 7 0 -2.085695 -0.598462 -0.118817 32 8 0 -3.805443 2.425462 0.405385 33 6 0 -5.657927 -0.145397 0.218349 34 6 0 -6.158995 -1.440194 0.094143 35 6 0 -5.277805 -2.516710 -0.107222 36 6 0 -3.894157 -2.339518 -0.191373 37 1 0 -3.229092 -3.182245 -0.348062 38 1 0 -1.232577 -1.161484 -0.197135 39 1 0 -5.682238 -3.520384 -0.201298 40 1 0 -6.317365 0.702914 0.376101 41 1 0 -7.226848 -1.622345 0.152706 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4430908 0.1138446 0.0933312 Standard basis: 6-31G(d,p) (6D, 7F) There are 455 symmetry adapted cartesian basis functions of A symmetry. There are 455 symmetry adapted basis functions of A symmetry. 455 basis functions, 812 primitive gaussians, 455 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 2025.9837685056 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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 on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 41. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 455 RedAO= T EigKep= 3.83D-04 NBF= 455 NBsUse= 455 1.00D-06 EigRej= -1.00D+00 NBFU= 455 Initial guess from the checkpoint file: "L6_sob.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 Inv3: Mode=1 IEnd= 30432675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 3158 1773. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3147. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2236 480. Error on total polarization charges = 0.01065 SCF Done: E(UB3LYP) = -1103.14404604 a.u. after 1 cycles Convg = 0.4533D-07 1 Fock formations. S**2 = -0.0000 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation -0.0000, after -0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 455 NBasis= 455 NAE= 87 NBE= 87 NFC= 0 NFV= 0 NROrb= 455 NOA= 87 NOB= 87 NVA= 368 NVB= 368 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 42 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 6.40D-14 1.00D-09 XBig12= 1.41D+03 1.92D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 6.40D-14 1.00D-09 XBig12= 1.62D+02 1.33D+00. 123 vectors produced by pass 2 Test12= 6.40D-14 1.00D-09 XBig12= 1.33D+00 9.21D-02. 123 vectors produced by pass 3 Test12= 6.40D-14 1.00D-09 XBig12= 4.74D-03 6.68D-03. 123 vectors produced by pass 4 Test12= 6.40D-14 1.00D-09 XBig12= 1.01D-05 1.74D-04. 103 vectors produced by pass 5 Test12= 6.40D-14 1.00D-09 XBig12= 1.32D-08 6.78D-06. 22 vectors produced by pass 6 Test12= 6.40D-14 1.00D-09 XBig12= 1.26D-11 2.32D-07. 3 vectors produced by pass 7 Test12= 6.40D-14 1.00D-09 XBig12= 1.41D-14 8.25D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 743 with 126 vectors. Isotropic polarizability for W= 0.000000 360.22 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. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Beta Orbitals: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14180 -19.12873 -14.42605 -14.41714 -14.36347 Alpha occ. eigenvalues -- -14.34165 -10.29918 -10.27661 -10.26501 -10.25494 Alpha occ. eigenvalues -- -10.24494 -10.24229 -10.23464 -10.22587 -10.20527 Alpha occ. eigenvalues -- -10.20502 -10.20306 -10.20107 -10.20044 -10.19954 Alpha occ. eigenvalues -- -10.19912 -10.19773 -10.19763 -10.19241 -10.19180 Alpha occ. eigenvalues -- -1.08062 -1.03802 -1.02213 -0.98362 -0.92162 Alpha occ. eigenvalues -- -0.89712 -0.85099 -0.84978 -0.81317 -0.77305 Alpha occ. eigenvalues -- -0.76476 -0.75657 -0.74426 -0.72189 -0.70826 Alpha occ. eigenvalues -- -0.68795 -0.64497 -0.62553 -0.61717 -0.60921 Alpha occ. eigenvalues -- -0.58023 -0.57072 -0.55560 -0.54686 -0.53444 Alpha occ. eigenvalues -- -0.51654 -0.50200 -0.49440 -0.48980 -0.47424 Alpha occ. eigenvalues -- -0.46018 -0.45449 -0.44968 -0.44610 -0.44495 Alpha occ. eigenvalues -- -0.44019 -0.43332 -0.43032 -0.42891 -0.42550 Alpha occ. eigenvalues -- -0.42410 -0.41708 -0.41351 -0.39673 -0.38050 Alpha occ. eigenvalues -- -0.37445 -0.37217 -0.36788 -0.36683 -0.35648 Alpha occ. eigenvalues -- -0.35548 -0.34698 -0.32426 -0.30030 -0.28490 Alpha occ. eigenvalues -- -0.26661 -0.26354 -0.25895 -0.25101 -0.24388 Alpha occ. eigenvalues -- -0.23079 -0.19749 Alpha virt. eigenvalues -- -0.08615 -0.02988 -0.01336 -0.01110 -0.00113 Alpha virt. eigenvalues -- 0.02058 0.07315 0.09025 0.09709 0.10271 Alpha virt. eigenvalues -- 0.11449 0.13024 0.13242 0.13984 0.14144 Alpha virt. eigenvalues -- 0.14705 0.15113 0.15502 0.15618 0.16096 Alpha virt. eigenvalues -- 0.17032 0.17096 0.17327 0.17371 0.18391 Alpha virt. eigenvalues -- 0.18753 0.19192 0.19957 0.20583 0.22098 Alpha virt. eigenvalues -- 0.23033 0.23506 0.25079 0.26507 0.26668 Alpha virt. eigenvalues -- 0.28157 0.28919 0.29489 0.29737 0.30250 Alpha virt. eigenvalues -- 0.32904 0.33636 0.34338 0.34414 0.35668 Alpha virt. eigenvalues -- 0.39684 0.40826 0.40948 0.42876 0.45334 Alpha virt. eigenvalues -- 0.45951 0.47726 0.49381 0.50130 0.50190 Alpha virt. eigenvalues -- 0.50357 0.50903 0.51452 0.51917 0.52595 Alpha virt. eigenvalues -- 0.54105 0.54180 0.54697 0.55153 0.55564 Alpha virt. eigenvalues -- 0.56005 0.56500 0.56937 0.57728 0.58241 Alpha virt. eigenvalues -- 0.58545 0.58952 0.59471 0.59708 0.60243 Alpha virt. eigenvalues -- 0.60577 0.60702 0.60743 0.61164 0.61334 Alpha virt. eigenvalues -- 0.62476 0.63367 0.64019 0.64741 0.65639 Alpha virt. eigenvalues -- 0.65978 0.66908 0.67351 0.68660 0.68947 Alpha virt. eigenvalues -- 0.70065 0.70588 0.71476 0.74316 0.75062 Alpha virt. eigenvalues -- 0.76194 0.76803 0.79044 0.79449 0.80297 Alpha virt. eigenvalues -- 0.80565 0.81112 0.81268 0.81718 0.81945 Alpha virt. eigenvalues -- 0.82429 0.82714 0.84191 0.84645 0.84777 Alpha virt. eigenvalues -- 0.85326 0.86226 0.86654 0.87808 0.88388 Alpha virt. eigenvalues -- 0.88793 0.89431 0.90314 0.91100 0.91945 Alpha virt. eigenvalues -- 0.92678 0.93948 0.95407 0.96327 0.97065 Alpha virt. eigenvalues -- 0.97357 0.97447 0.99208 0.99373 1.00627 Alpha virt. eigenvalues -- 1.01190 1.01963 1.02493 1.04628 1.04801 Alpha virt. eigenvalues -- 1.05414 1.06108 1.09343 1.11582 1.11775 Alpha virt. eigenvalues -- 1.12879 1.13570 1.14194 1.15955 1.16813 Alpha virt. eigenvalues -- 1.17671 1.18587 1.21522 1.22684 1.23685 Alpha virt. eigenvalues -- 1.24696 1.26514 1.27653 1.27967 1.29570 Alpha virt. eigenvalues -- 1.30292 1.30801 1.31324 1.33242 1.33873 Alpha virt. eigenvalues -- 1.34898 1.36171 1.36260 1.37209 1.38688 Alpha virt. eigenvalues -- 1.38900 1.39279 1.40259 1.40834 1.40989 Alpha virt. eigenvalues -- 1.41348 1.41537 1.42920 1.44151 1.44561 Alpha virt. eigenvalues -- 1.46121 1.49873 1.53512 1.55064 1.55734 Alpha virt. eigenvalues -- 1.61030 1.64014 1.64531 1.65489 1.66748 Alpha virt. eigenvalues -- 1.68805 1.70109 1.71899 1.72602 1.74468 Alpha virt. eigenvalues -- 1.75356 1.75857 1.76283 1.76889 1.77808 Alpha virt. eigenvalues -- 1.78036 1.79273 1.80719 1.81839 1.82686 Alpha virt. eigenvalues -- 1.84556 1.85206 1.85487 1.86411 1.86886 Alpha virt. eigenvalues -- 1.87422 1.88129 1.89255 1.90159 1.90457 Alpha virt. eigenvalues -- 1.91538 1.92051 1.93686 1.96208 1.96323 Alpha virt. eigenvalues -- 1.96796 1.97507 1.97636 1.98445 1.98630 Alpha virt. eigenvalues -- 1.98937 1.99818 2.00445 2.00807 2.01660 Alpha virt. eigenvalues -- 2.02138 2.02538 2.03425 2.03827 2.04462 Alpha virt. eigenvalues -- 2.05306 2.06672 2.07969 2.09003 2.09398 Alpha virt. eigenvalues -- 2.10108 2.11070 2.12179 2.13710 2.14999 Alpha virt. eigenvalues -- 2.15908 2.16604 2.20433 2.21825 2.24898 Alpha virt. eigenvalues -- 2.25520 2.25729 2.27646 2.28270 2.28913 Alpha virt. eigenvalues -- 2.30679 2.32431 2.32712 2.34219 2.35334 Alpha virt. eigenvalues -- 2.36417 2.37612 2.37819 2.38149 2.38966 Alpha virt. eigenvalues -- 2.40622 2.40896 2.41256 2.41985 2.43614 Alpha virt. eigenvalues -- 2.43694 2.44101 2.45424 2.46062 2.46737 Alpha virt. eigenvalues -- 2.47225 2.48961 2.49530 2.50171 2.50545 Alpha virt. eigenvalues -- 2.50978 2.52517 2.54217 2.56365 2.57255 Alpha virt. eigenvalues -- 2.57340 2.58185 2.59110 2.59607 2.61440 Alpha virt. eigenvalues -- 2.62063 2.62977 2.63675 2.65113 2.65333 Alpha virt. eigenvalues -- 2.67716 2.68911 2.69493 2.71034 2.72629 Alpha virt. eigenvalues -- 2.73867 2.74387 2.76115 2.76512 2.77484 Alpha virt. eigenvalues -- 2.79065 2.80550 2.81401 2.83420 2.84290 Alpha virt. eigenvalues -- 2.85871 2.86813 2.88053 2.89562 2.92390 Alpha virt. eigenvalues -- 2.94000 2.97336 2.98060 3.00811 3.04128 Alpha virt. eigenvalues -- 3.04966 3.07331 3.10532 3.11270 3.13419 Alpha virt. eigenvalues -- 3.17353 3.18903 3.19632 3.20648 3.23544 Alpha virt. eigenvalues -- 3.23826 3.24524 3.24989 3.29349 3.33418 Alpha virt. eigenvalues -- 3.35190 3.38463 3.41167 3.41783 3.42177 Alpha virt. eigenvalues -- 3.44508 3.47170 3.47700 3.47856 3.51034 Alpha virt. eigenvalues -- 3.59433 3.85449 3.88583 3.98971 4.01051 Alpha virt. eigenvalues -- 4.10154 4.12512 4.12866 4.14287 4.15587 Alpha virt. eigenvalues -- 4.17500 4.19618 4.22116 4.26455 4.32629 Alpha virt. eigenvalues -- 4.35177 4.41788 4.43620 4.44480 4.44636 Alpha virt. eigenvalues -- 4.48242 4.51683 4.54967 4.67618 4.79771 Alpha virt. eigenvalues -- 4.83017 4.89899 4.96716 Beta occ. eigenvalues -- -19.14180 -19.12873 -14.42605 -14.41714 -14.36347 Beta occ. eigenvalues -- -14.34165 -10.29918 -10.27661 -10.26501 -10.25494 Beta occ. eigenvalues -- -10.24494 -10.24229 -10.23464 -10.22587 -10.20527 Beta occ. eigenvalues -- -10.20502 -10.20306 -10.20107 -10.20044 -10.19954 Beta occ. eigenvalues -- -10.19912 -10.19773 -10.19763 -10.19241 -10.19180 Beta occ. eigenvalues -- -1.08062 -1.03802 -1.02213 -0.98362 -0.92162 Beta occ. eigenvalues -- -0.89712 -0.85099 -0.84978 -0.81317 -0.77305 Beta occ. eigenvalues -- -0.76476 -0.75657 -0.74426 -0.72189 -0.70826 Beta occ. eigenvalues -- -0.68795 -0.64497 -0.62553 -0.61717 -0.60921 Beta occ. eigenvalues -- -0.58023 -0.57072 -0.55560 -0.54686 -0.53444 Beta occ. eigenvalues -- -0.51654 -0.50200 -0.49440 -0.48980 -0.47424 Beta occ. eigenvalues -- -0.46018 -0.45449 -0.44968 -0.44610 -0.44495 Beta occ. eigenvalues -- -0.44019 -0.43332 -0.43032 -0.42891 -0.42550 Beta occ. eigenvalues -- -0.42410 -0.41708 -0.41351 -0.39673 -0.38050 Beta occ. eigenvalues -- -0.37445 -0.37217 -0.36788 -0.36683 -0.35648 Beta occ. eigenvalues -- -0.35548 -0.34698 -0.32426 -0.30030 -0.28490 Beta occ. eigenvalues -- -0.26661 -0.26354 -0.25895 -0.25101 -0.24388 Beta occ. eigenvalues -- -0.23079 -0.19749 Beta virt. eigenvalues -- -0.08615 -0.02988 -0.01336 -0.01110 -0.00113 Beta virt. eigenvalues -- 0.02058 0.07315 0.09025 0.09709 0.10271 Beta virt. eigenvalues -- 0.11449 0.13024 0.13242 0.13984 0.14144 Beta virt. eigenvalues -- 0.14705 0.15113 0.15502 0.15618 0.16096 Beta virt. eigenvalues -- 0.17032 0.17096 0.17327 0.17371 0.18391 Beta virt. eigenvalues -- 0.18753 0.19192 0.19957 0.20583 0.22098 Beta virt. eigenvalues -- 0.23033 0.23506 0.25079 0.26507 0.26668 Beta virt. eigenvalues -- 0.28157 0.28919 0.29489 0.29737 0.30250 Beta virt. eigenvalues -- 0.32904 0.33636 0.34338 0.34414 0.35668 Beta virt. eigenvalues -- 0.39684 0.40826 0.40948 0.42876 0.45334 Beta virt. eigenvalues -- 0.45951 0.47726 0.49381 0.50130 0.50190 Beta virt. eigenvalues -- 0.50357 0.50903 0.51452 0.51917 0.52595 Beta virt. eigenvalues -- 0.54105 0.54180 0.54697 0.55153 0.55564 Beta virt. eigenvalues -- 0.56005 0.56500 0.56937 0.57728 0.58241 Beta virt. eigenvalues -- 0.58545 0.58952 0.59471 0.59708 0.60243 Beta virt. eigenvalues -- 0.60577 0.60702 0.60743 0.61164 0.61334 Beta virt. eigenvalues -- 0.62476 0.63367 0.64019 0.64741 0.65639 Beta virt. eigenvalues -- 0.65978 0.66908 0.67351 0.68660 0.68947 Beta virt. eigenvalues -- 0.70065 0.70588 0.71476 0.74316 0.75062 Beta virt. eigenvalues -- 0.76194 0.76803 0.79044 0.79449 0.80297 Beta virt. eigenvalues -- 0.80565 0.81112 0.81268 0.81718 0.81945 Beta virt. eigenvalues -- 0.82429 0.82714 0.84191 0.84645 0.84777 Beta virt. eigenvalues -- 0.85326 0.86226 0.86654 0.87808 0.88388 Beta virt. eigenvalues -- 0.88793 0.89431 0.90314 0.91100 0.91945 Beta virt. eigenvalues -- 0.92678 0.93948 0.95407 0.96327 0.97065 Beta virt. eigenvalues -- 0.97357 0.97447 0.99208 0.99373 1.00627 Beta virt. eigenvalues -- 1.01190 1.01963 1.02493 1.04628 1.04801 Beta virt. eigenvalues -- 1.05414 1.06108 1.09343 1.11582 1.11775 Beta virt. eigenvalues -- 1.12879 1.13570 1.14194 1.15955 1.16813 Beta virt. eigenvalues -- 1.17671 1.18587 1.21522 1.22684 1.23685 Beta virt. eigenvalues -- 1.24696 1.26514 1.27653 1.27967 1.29570 Beta virt. eigenvalues -- 1.30292 1.30801 1.31324 1.33242 1.33873 Beta virt. eigenvalues -- 1.34898 1.36171 1.36260 1.37209 1.38688 Beta virt. eigenvalues -- 1.38900 1.39279 1.40259 1.40834 1.40989 Beta virt. eigenvalues -- 1.41348 1.41537 1.42920 1.44151 1.44561 Beta virt. eigenvalues -- 1.46121 1.49873 1.53512 1.55064 1.55734 Beta virt. eigenvalues -- 1.61030 1.64014 1.64531 1.65489 1.66748 Beta virt. eigenvalues -- 1.68805 1.70109 1.71899 1.72602 1.74468 Beta virt. eigenvalues -- 1.75356 1.75857 1.76283 1.76889 1.77808 Beta virt. eigenvalues -- 1.78036 1.79273 1.80719 1.81839 1.82686 Beta virt. eigenvalues -- 1.84556 1.85206 1.85487 1.86411 1.86886 Beta virt. eigenvalues -- 1.87422 1.88129 1.89255 1.90159 1.90457 Beta virt. eigenvalues -- 1.91538 1.92051 1.93686 1.96208 1.96323 Beta virt. eigenvalues -- 1.96796 1.97507 1.97636 1.98445 1.98630 Beta virt. eigenvalues -- 1.98937 1.99818 2.00445 2.00807 2.01660 Beta virt. eigenvalues -- 2.02138 2.02538 2.03425 2.03827 2.04462 Beta virt. eigenvalues -- 2.05306 2.06672 2.07969 2.09003 2.09398 Beta virt. eigenvalues -- 2.10108 2.11070 2.12179 2.13710 2.14999 Beta virt. eigenvalues -- 2.15908 2.16604 2.20433 2.21825 2.24898 Beta virt. eigenvalues -- 2.25520 2.25729 2.27646 2.28270 2.28913 Beta virt. eigenvalues -- 2.30679 2.32431 2.32712 2.34219 2.35334 Beta virt. eigenvalues -- 2.36417 2.37612 2.37819 2.38149 2.38966 Beta virt. eigenvalues -- 2.40622 2.40896 2.41256 2.41985 2.43614 Beta virt. eigenvalues -- 2.43694 2.44101 2.45424 2.46062 2.46737 Beta virt. eigenvalues -- 2.47225 2.48961 2.49530 2.50171 2.50545 Beta virt. eigenvalues -- 2.50978 2.52517 2.54217 2.56365 2.57255 Beta virt. eigenvalues -- 2.57340 2.58185 2.59110 2.59607 2.61440 Beta virt. eigenvalues -- 2.62063 2.62977 2.63675 2.65113 2.65333 Beta virt. eigenvalues -- 2.67716 2.68911 2.69493 2.71034 2.72629 Beta virt. eigenvalues -- 2.73867 2.74387 2.76115 2.76512 2.77484 Beta virt. eigenvalues -- 2.79065 2.80550 2.81401 2.83420 2.84290 Beta virt. eigenvalues -- 2.85871 2.86813 2.88053 2.89562 2.92390 Beta virt. eigenvalues -- 2.94000 2.97336 2.98060 3.00811 3.04128 Beta virt. eigenvalues -- 3.04966 3.07331 3.10532 3.11270 3.13419 Beta virt. eigenvalues -- 3.17353 3.18903 3.19632 3.20648 3.23544 Beta virt. eigenvalues -- 3.23826 3.24524 3.24989 3.29349 3.33418 Beta virt. eigenvalues -- 3.35190 3.38463 3.41167 3.41783 3.42177 Beta virt. eigenvalues -- 3.44508 3.47170 3.47700 3.47856 3.51034 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H 0.155223 -0.000000 26 H 0.151998 0.000000 27 H 0.160246 0.000000 28 H 0.152721 -0.000000 29 H 0.151996 -0.000000 30 N -0.590795 -0.000000 31 N -0.696874 -0.000000 32 O -0.523263 -0.000000 33 C -0.127026 -0.000000 34 C -0.115988 -0.000000 35 C -0.095787 -0.000000 36 C -0.126701 0.000000 37 H 0.115729 -0.000000 38 H 0.301756 0.000000 39 H 0.113404 0.000000 40 H 0.113646 -0.000000 41 H 0.105159 -0.000000 Sum of Mulliken charges = -0.00000 -0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.000087 -0.000000 2 C 0.029566 0.000000 3 C 0.226931 0.000000 4 C 0.032730 -0.000000 5 C 0.002039 0.000000 6 C 0.020799 -0.000000 12 N -0.417454 -0.000000 13 N -0.331042 0.000000 14 O -0.613152 -0.000000 15 C 0.358063 0.000000 16 C 0.075122 -0.000000 17 C 0.276581 -0.000000 18 C 0.080208 0.000000 19 C 0.637751 0.000000 20 C 0.468938 0.000000 21 C 0.330505 -0.000000 22 C 0.032255 0.000000 23 C 0.316813 0.000000 30 N -0.590795 -0.000000 31 N -0.395118 -0.000000 32 O -0.523263 -0.000000 33 C -0.013380 -0.000000 34 C -0.010829 -0.000000 35 C 0.017617 -0.000000 36 C -0.010972 0.000000 APT charges: 1 1 C 0.017565 2 C -0.103255 3 C 0.593647 4 C -0.150860 5 C 0.004662 6 C -0.061141 7 H 0.024355 8 H 0.068824 9 H 0.071232 10 H 0.022126 11 H 0.026340 12 N -0.793962 13 N -1.034306 14 O -1.059731 15 C 1.096563 16 C -0.025018 17 C 0.562606 18 C -0.679791 19 C 1.235055 20 C 0.151214 21 C 1.650548 22 C -0.509082 23 C 1.141716 24 H 0.067666 25 H -0.006770 26 H -0.004832 27 H 0.027991 28 H -0.091359 29 H 0.022857 30 N -0.162528 31 N -1.349918 32 O -1.107076 33 C 0.196982 34 C -0.318346 35 C 0.333068 36 C -0.454700 37 H 0.045286 38 H 0.469710 39 H 0.021407 40 H 0.045435 41 H 0.015820 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.041920 2 C -0.034431 3 C 0.593647 4 C -0.079628 5 C 0.026787 6 C -0.034801 12 N -0.793962 13 N -1.034306 14 O -1.059731 15 C 1.096563 16 C 0.031046 17 C 0.522094 18 C -0.679791 19 C 1.235055 20 C 0.151214 21 C 1.650548 22 C -0.509082 23 C 1.141716 30 N -0.162528 31 N -0.880208 32 O -1.107076 33 C 0.242417 34 C -0.302527 35 C 0.354475 36 C -0.409414 Electronic spatial extent (au): = 10905.4442 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.8007 Y= -0.7216 Z= -1.3199 Tot= 8.9283 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.8074 YY= -130.8888 ZZ= -140.1914 XY= 27.6181 XZ= 2.4107 YZ= -1.4916 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.8218 YY= -2.2596 ZZ= -11.5622 XY= 27.6181 XZ= 2.4107 YZ= -1.4916 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 83.1891 YYY= -3.2461 ZZZ= -1.8863 XYY= 78.6701 XXY= -79.8323 XXZ= 14.2308 XZZ= 28.6346 YZZ= 9.2646 YYZ= -21.8022 XYZ= 0.2032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10273.3341 YYYY= -2700.6226 ZZZZ= -363.6732 XXXY= 237.0290 XXXZ= 150.4716 YYYX= 238.8222 YYYZ= 12.8564 ZZZX= 0.8786 ZZZY= 3.6400 XXYY= -2166.8129 XXZZ= -1989.9323 YYZZ= -545.6844 XXYZ= -39.9710 YYXZ= -12.8121 ZZXY= -21.1541 N-N= 2.025983768506D+03 E-N=-6.616852108409D+03 KE= 1.092784525809D+03 Exact polarizability: 554.840 38.280 369.720 6.455 27.907 156.106 Approx polarizability: 579.664 37.705 459.606 13.147 42.769 199.504 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 C(13) -0.00000 -0.00000 -0.00000 -0.00000 3 C(13) -0.00000 -0.00000 -0.00000 -0.00000 4 C(13) -0.00000 -0.00000 -0.00000 -0.00000 5 C(13) 0.00000 0.00000 0.00000 0.00000 6 C(13) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 H(1) 0.00000 0.00000 0.00000 0.00000 10 H(1) -0.00000 -0.00000 -0.00000 -0.00000 11 H(1) 0.00000 0.00000 0.00000 0.00000 12 N(14) -0.00000 -0.00000 -0.00000 -0.00000 13 N(14) 0.00000 0.00000 0.00000 0.00000 14 O(17) -0.00000 0.00000 0.00000 0.00000 15 C(13) 0.00000 0.00000 0.00000 0.00000 16 C(13) -0.00000 -0.00000 -0.00000 -0.00000 17 C(13) -0.00000 -0.00000 -0.00000 -0.00000 18 C(13) 0.00000 0.00000 0.00000 0.00000 19 C(13) 0.00000 0.00000 0.00000 0.00000 20 C(13) -0.00000 -0.00000 -0.00000 -0.00000 21 C(13) -0.00000 -0.00000 -0.00000 -0.00000 22 C(13) 0.00000 0.00000 0.00000 0.00000 23 C(13) -0.00000 -0.00000 -0.00000 -0.00000 24 H(1) 0.00000 0.00000 0.00000 0.00000 25 H(1) -0.00000 -0.00000 -0.00000 -0.00000 26 H(1) 0.00000 0.00000 0.00000 0.00000 27 H(1) -0.00000 -0.00000 -0.00000 -0.00000 28 H(1) -0.00000 -0.00000 -0.00000 -0.00000 29 H(1) -0.00000 -0.00000 -0.00000 -0.00000 30 N(14) -0.00000 -0.00000 -0.00000 -0.00000 31 N(14) 0.00000 0.00000 0.00000 0.00000 32 O(17) -0.00000 0.00000 0.00000 0.00000 33 C(13) -0.00000 -0.00000 -0.00000 -0.00000 34 C(13) -0.00000 -0.00000 -0.00000 -0.00000 35 C(13) -0.00000 -0.00000 -0.00000 -0.00000 36 C(13) -0.00000 -0.00000 -0.00000 -0.00000 37 H(1) -0.00000 -0.00000 -0.00000 -0.00000 38 H(1) -0.00000 -0.00000 -0.00000 -0.00000 39 H(1) 0.00000 0.00000 0.00000 0.00000 40 H(1) -0.00000 -0.00000 -0.00000 -0.00000 41 H(1) -0.00000 -0.00000 -0.00000 -0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 18 Atom 0.000000 0.000000 0.000000 19 Atom 0.000000 0.000000 0.000000 20 Atom 0.000000 0.000000 0.000000 21 Atom 0.000000 0.000000 0.000000 22 Atom 0.000000 0.000000 0.000000 23 Atom 0.000000 0.000000 0.000000 24 Atom 0.000000 0.000000 0.000000 25 Atom 0.000000 0.000000 0.000000 26 Atom 0.000000 0.000000 0.000000 27 Atom 0.000000 0.000000 0.000000 28 Atom 0.000000 0.000000 0.000000 29 Atom 0.000000 0.000000 0.000000 30 Atom 0.000000 0.000000 0.000000 31 Atom 0.000000 0.000000 0.000000 32 Atom 0.000000 0.000000 0.000000 33 Atom 0.000000 0.000000 0.000000 34 Atom 0.000000 0.000000 0.000000 35 Atom 0.000000 0.000000 0.000000 36 Atom 0.000000 0.000000 0.000000 37 Atom 0.000000 0.000000 0.000000 38 Atom 0.000000 0.000000 0.000000 39 Atom 0.000000 0.000000 0.000000 40 Atom 0.000000 0.000000 0.000000 41 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 18 Atom 0.000000 0.000000 0.000000 19 Atom 0.000000 0.000000 0.000000 20 Atom 0.000000 0.000000 0.000000 21 Atom 0.000000 0.000000 0.000000 22 Atom 0.000000 0.000000 0.000000 23 Atom 0.000000 0.000000 0.000000 24 Atom 0.000000 0.000000 0.000000 25 Atom 0.000000 0.000000 0.000000 26 Atom 0.000000 0.000000 0.000000 27 Atom 0.000000 0.000000 0.000000 28 Atom 0.000000 0.000000 0.000000 29 Atom 0.000000 0.000000 0.000000 30 Atom 0.000000 0.000000 0.000000 31 Atom 0.000000 0.000000 0.000000 32 Atom 0.000000 0.000000 0.000000 33 Atom 0.000000 0.000000 0.000000 34 Atom 0.000000 0.000000 0.000000 35 Atom 0.000000 0.000000 0.000000 36 Atom 0.000000 0.000000 0.000000 37 Atom 0.000000 0.000000 0.000000 38 Atom 0.000000 0.000000 0.000000 39 Atom 0.000000 0.000000 0.000000 40 Atom 0.000000 0.000000 0.000000 41 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 10 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 11 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 12 N(14) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 13 N(14) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 -0.000 -0.000 -0.000 1.0000 0.0000 0.0000 14 O(17) Bbb 0.0000 -0.000 -0.000 -0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 -0.000 -0.000 -0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 15 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 16 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 17 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 18 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 19 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 20 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 21 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 22 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 23 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 24 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 25 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 26 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 27 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 28 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 29 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 30 N(14) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 31 N(14) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 -0.000 -0.000 -0.000 1.0000 0.0000 0.0000 32 O(17) Bbb 0.0000 -0.000 -0.000 -0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 -0.000 -0.000 -0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 33 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 34 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 35 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 36 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 37 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 38 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 39 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 40 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 41 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.9078 -8.0267 -3.2314 -0.0004 0.0005 0.0006 Low frequencies --- 23.0095 29.2363 49.3434 Diagonal vibrational polarizability: 315.0164996 46.9010162 471.1013560 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 -- 22.9659 29.1447 49.3214 Red. masses -- 5.5964 6.0390 4.0877 Frc consts -- 0.0017 0.0030 0.0059 IR Inten -- 8.3978 0.7181 5.4123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.13 -0.01 0.01 -0.08 0.20 0.13 -0.14 2 6 -0.03 -0.06 0.09 -0.06 -0.01 0.03 0.17 0.10 -0.13 3 6 0.01 -0.00 0.01 0.02 -0.01 0.03 0.01 -0.01 0.00 4 6 0.05 0.09 -0.05 0.13 0.01 -0.07 -0.12 -0.09 0.13 5 6 0.06 0.11 -0.02 0.18 0.03 -0.18 -0.09 -0.05 0.12 6 6 0.03 0.04 0.07 0.11 0.03 -0.19 0.07 0.06 -0.02 7 1 -0.04 -0.09 0.19 -0.06 0.00 -0.09 0.33 0.22 -0.25 8 1 -0.06 -0.13 0.13 -0.15 -0.03 0.10 0.26 0.17 -0.22 9 1 0.07 0.13 -0.11 0.19 0.01 -0.05 -0.24 -0.16 0.21 10 1 0.09 0.18 -0.06 0.27 0.04 -0.26 -0.19 -0.11 0.22 11 1 0.04 0.06 0.10 0.15 0.04 -0.28 0.10 0.09 -0.03 12 7 -0.01 -0.02 -0.02 -0.02 -0.02 0.13 -0.01 -0.03 0.00 13 7 -0.00 -0.01 -0.09 -0.01 -0.01 0.05 -0.01 -0.02 -0.05 14 8 -0.00 -0.02 0.13 -0.01 -0.02 0.25 0.00 -0.04 0.12 15 6 -0.00 -0.01 -0.05 -0.01 -0.01 0.04 -0.01 -0.02 -0.06 16 6 -0.00 -0.01 -0.10 -0.02 -0.01 -0.04 -0.01 -0.02 -0.12 17 6 -0.04 -0.04 -0.19 -0.04 -0.04 -0.03 0.02 -0.05 -0.02 18 6 0.00 -0.02 0.03 -0.01 -0.01 0.11 -0.01 -0.03 0.00 19 6 -0.00 -0.02 0.05 -0.01 -0.02 0.18 -0.01 -0.03 0.05 20 6 0.00 -0.01 0.06 -0.01 -0.00 0.06 -0.01 -0.01 0.03 21 6 0.01 -0.02 0.15 -0.02 0.01 -0.06 0.00 0.00 0.03 22 6 0.00 0.00 0.04 -0.02 0.02 -0.07 -0.01 0.01 0.01 23 6 -0.01 0.01 -0.09 -0.02 -0.00 0.05 -0.03 0.00 0.01 24 1 0.02 -0.01 -0.02 -0.01 0.00 -0.03 -0.01 -0.01 -0.12 25 1 -0.09 -0.05 -0.15 -0.04 -0.06 -0.07 -0.02 -0.06 -0.15 26 1 0.07 0.03 -0.18 -0.00 0.04 -0.08 -0.01 0.02 -0.15 27 1 -0.03 -0.02 -0.24 -0.04 -0.02 -0.10 -0.01 -0.03 -0.07 28 1 -0.10 -0.09 -0.18 -0.08 -0.11 -0.02 0.07 -0.11 -0.03 29 1 -0.03 -0.03 -0.21 -0.03 -0.01 -0.03 0.01 -0.03 0.05 30 7 0.01 -0.02 0.10 -0.01 -0.00 0.07 -0.00 -0.02 0.02 31 7 -0.01 0.01 -0.08 -0.01 -0.01 0.14 -0.02 -0.01 0.02 32 8 0.03 -0.03 0.28 -0.03 0.03 -0.15 0.01 0.01 0.04 33 6 -0.00 0.01 0.04 -0.03 0.03 -0.17 -0.02 0.04 -0.00 34 6 -0.01 0.02 -0.08 -0.03 0.03 -0.16 -0.04 0.05 -0.02 35 6 -0.03 0.04 -0.20 -0.02 0.01 -0.03 -0.05 0.03 -0.02 36 6 -0.03 0.03 -0.21 -0.02 -0.00 0.08 -0.05 0.01 -0.00 37 1 -0.04 0.04 -0.30 -0.01 -0.02 0.17 -0.06 0.00 -0.00 38 1 -0.02 -0.00 -0.05 -0.01 -0.02 0.20 -0.03 -0.02 0.05 39 1 -0.04 0.05 -0.29 -0.02 0.01 -0.02 -0.07 0.04 -0.04 40 1 0.01 -0.00 0.14 -0.04 0.04 -0.27 -0.01 0.04 -0.00 41 1 -0.02 0.03 -0.08 -0.04 0.04 -0.24 -0.04 0.06 -0.04 4 5 6 A A A Frequencies -- 53.3476 59.4328 96.4934 Red. masses -- 5.7119 6.0072 3.9240 Frc consts -- 0.0096 0.0125 0.0215 IR Inten -- 5.6049 0.3153 1.8072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.03 -0.06 -0.02 -0.02 0.04 0.05 0.01 0.00 2 6 -0.09 0.04 -0.05 0.02 -0.00 -0.05 0.04 -0.01 -0.04 3 6 -0.05 0.01 0.01 -0.00 0.02 -0.09 -0.01 -0.02 -0.05 4 6 -0.06 -0.09 0.04 -0.06 0.03 -0.04 -0.06 0.01 -0.02 5 6 -0.13 -0.16 0.02 -0.11 0.01 0.05 -0.06 0.03 0.03 6 6 -0.18 -0.14 -0.02 -0.09 -0.02 0.10 -0.00 0.03 0.04 7 1 -0.19 -0.01 -0.10 -0.01 -0.04 0.07 0.10 0.01 0.01 8 1 -0.08 0.12 -0.07 0.06 -0.01 -0.09 0.08 -0.03 -0.07 9 1 -0.03 -0.11 0.07 -0.08 0.05 -0.07 -0.10 0.02 -0.04 10 1 -0.14 -0.25 0.05 -0.16 0.01 0.09 -0.10 0.05 0.06 11 1 -0.23 -0.20 -0.03 -0.13 -0.04 0.17 -0.00 0.04 0.08 12 7 -0.02 0.05 0.04 0.01 0.02 -0.15 -0.02 -0.03 -0.08 13 7 0.00 0.05 -0.03 0.01 0.01 -0.09 0.01 -0.03 -0.04 14 8 -0.01 0.06 0.19 0.02 0.01 -0.12 -0.02 -0.02 0.10 15 6 0.01 0.07 -0.05 0.01 0.00 -0.00 0.02 -0.03 0.09 16 6 0.03 0.08 -0.14 0.01 0.00 0.06 0.05 -0.03 0.25 17 6 0.02 -0.01 -0.04 -0.02 0.04 -0.11 -0.10 -0.03 -0.21 18 6 -0.00 0.08 0.02 0.02 -0.00 0.02 0.01 -0.01 0.09 19 6 -0.01 0.07 0.09 0.01 0.01 -0.08 -0.01 -0.02 0.04 20 6 0.01 0.07 0.01 0.03 -0.02 0.18 0.00 0.03 -0.01 21 6 -0.01 0.01 0.02 0.02 -0.01 0.08 -0.01 0.03 -0.07 22 6 0.04 -0.03 -0.00 0.02 -0.01 0.02 0.00 0.02 -0.05 23 6 0.09 0.01 -0.01 0.03 -0.02 0.17 0.01 0.03 -0.06 24 1 0.04 0.11 -0.13 0.01 -0.01 0.09 0.09 -0.03 0.40 25 1 0.02 0.01 -0.17 -0.01 0.04 0.07 -0.07 0.06 0.26 26 1 0.05 0.12 -0.18 0.03 -0.03 0.06 0.17 -0.12 0.20 27 1 0.04 0.01 -0.10 0.01 0.02 -0.05 0.00 -0.05 -0.18 28 1 0.05 -0.06 -0.05 -0.08 0.11 -0.11 -0.29 0.02 -0.19 29 1 0.01 -0.01 0.00 -0.02 0.01 -0.19 -0.07 -0.08 -0.40 30 7 -0.00 0.09 0.03 0.02 -0.01 0.08 0.01 0.01 0.10 31 7 0.07 0.07 -0.02 0.04 -0.04 0.32 0.01 0.04 -0.10 32 8 -0.06 -0.01 0.03 0.01 -0.01 0.02 -0.02 0.03 -0.13 33 6 0.05 -0.10 -0.01 0.00 0.02 -0.18 0.01 -0.01 0.01 34 6 0.12 -0.13 -0.02 -0.00 0.02 -0.24 0.03 -0.02 0.07 35 6 0.17 -0.08 -0.03 0.01 0.00 -0.08 0.04 -0.01 0.05 36 6 0.16 -0.01 -0.03 0.03 -0.02 0.13 0.03 0.01 -0.02 37 1 0.21 0.03 -0.03 0.04 -0.03 0.24 0.05 0.02 -0.02 38 1 0.10 0.10 0.05 0.04 -0.03 0.20 0.01 0.03 0.00 39 1 0.22 -0.10 -0.04 0.01 0.01 -0.13 0.06 -0.02 0.10 40 1 0.01 -0.14 0.00 -0.01 0.03 -0.30 0.00 -0.02 0.02 41 1 0.13 -0.18 -0.02 -0.01 0.04 -0.41 0.04 -0.04 0.13 7 8 9 A A A Frequencies -- 105.9703 139.3286 146.2632 Red. masses -- 5.5776 3.4197 5.6854 Frc consts -- 0.0369 0.0391 0.0717 IR Inten -- 5.8234 25.6439 2.1000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.02 -0.00 0.01 -0.03 0.03 -0.00 0.01 -0.01 2 6 0.02 0.09 -0.06 -0.00 -0.06 -0.04 -0.00 0.01 0.01 3 6 0.09 0.10 -0.06 -0.03 -0.02 -0.10 0.00 0.00 0.01 4 6 0.08 0.03 -0.03 -0.05 0.05 -0.10 0.01 -0.01 0.01 5 6 -0.04 -0.09 0.02 -0.04 0.09 -0.04 0.00 -0.01 0.00 6 6 -0.14 -0.12 0.05 -0.01 0.05 0.02 0.00 -0.00 -0.01 7 1 -0.17 -0.04 0.01 0.03 -0.06 0.08 -0.00 0.01 -0.01 8 1 0.04 0.16 -0.08 0.01 -0.11 -0.04 -0.00 0.02 0.01 9 1 0.14 0.04 -0.04 -0.08 0.07 -0.14 0.01 -0.01 0.02 10 1 -0.06 -0.16 0.06 -0.05 0.14 -0.04 0.01 -0.02 0.00 11 1 -0.25 -0.22 0.11 0.00 0.07 0.07 0.00 -0.01 -0.01 12 7 0.08 0.09 -0.04 -0.02 -0.03 -0.16 0.00 0.00 0.02 13 7 0.01 0.10 -0.03 -0.02 -0.03 -0.12 0.00 0.00 0.02 14 8 0.14 -0.00 0.15 -0.01 -0.03 0.18 0.00 0.01 0.02 15 6 -0.02 0.03 0.01 0.01 -0.02 -0.05 -0.00 0.01 -0.00 16 6 -0.12 0.02 0.01 0.03 -0.02 0.03 0.00 0.00 0.05 17 6 -0.03 0.18 -0.02 0.13 0.04 0.22 -0.02 -0.01 -0.04 18 6 0.04 -0.03 0.03 -0.01 -0.02 -0.01 -0.00 0.01 -0.04 19 6 0.10 0.01 0.05 -0.02 -0.02 0.02 0.00 0.00 -0.01 20 6 0.04 -0.12 -0.02 -0.01 0.01 0.01 -0.00 0.00 -0.09 21 6 0.06 -0.06 -0.04 -0.01 0.01 0.00 0.00 -0.00 -0.02 22 6 0.01 -0.02 -0.02 -0.00 0.01 -0.02 -0.01 0.02 -0.22 23 6 -0.04 -0.07 -0.04 0.00 0.01 -0.01 -0.01 0.01 -0.08 24 1 -0.13 -0.06 0.05 -0.01 -0.02 -0.17 0.01 -0.00 0.11 25 1 -0.19 0.04 -0.00 0.26 0.06 0.13 -0.05 0.04 0.05 26 1 -0.13 0.07 -0.01 -0.13 -0.11 0.21 0.04 -0.02 0.04 27 1 -0.09 0.18 0.01 0.10 -0.03 0.42 -0.02 0.01 -0.08 28 1 -0.03 0.20 -0.02 0.35 0.24 0.19 -0.06 -0.05 -0.03 29 1 0.00 0.23 -0.04 0.06 -0.03 0.31 -0.01 0.01 -0.05 30 7 0.03 -0.11 0.03 0.00 0.00 0.02 -0.00 0.00 -0.06 31 7 -0.01 -0.12 -0.07 -0.00 0.01 -0.03 -0.01 0.01 -0.14 32 8 0.12 -0.05 -0.06 -0.01 0.01 0.01 0.03 -0.05 0.33 33 6 0.01 0.06 0.02 -0.00 -0.00 -0.02 -0.02 0.04 -0.26 34 6 -0.07 0.09 0.05 0.01 -0.01 -0.00 -0.01 0.01 -0.06 35 6 -0.13 0.04 0.03 0.01 -0.01 0.02 0.01 -0.03 0.23 36 6 -0.12 -0.04 -0.02 0.01 0.00 0.01 0.01 -0.03 0.21 37 1 -0.18 -0.08 -0.03 0.02 0.00 0.03 0.02 -0.06 0.42 38 1 -0.04 -0.15 0.01 0.00 0.01 0.06 -0.01 0.00 -0.05 39 1 -0.19 0.06 0.05 0.02 -0.01 0.04 0.03 -0.05 0.47 40 1 0.07 0.10 0.03 -0.01 -0.01 -0.03 -0.03 0.06 -0.41 41 1 -0.08 0.14 0.09 0.01 -0.01 -0.00 -0.01 0.02 -0.09 10 11 12 A A A Frequencies -- 161.4573 174.7153 190.3303 Red. masses -- 1.1201 2.2133 1.5061 Frc consts -- 0.0172 0.0398 0.0321 IR Inten -- 3.6885 0.6779 0.4360 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 2 6 -0.00 0.01 0.01 -0.02 0.01 0.01 -0.02 -0.00 0.01 3 6 -0.00 -0.00 0.02 -0.01 0.01 0.02 -0.02 -0.01 0.01 4 6 0.00 -0.01 0.02 -0.00 0.00 0.02 -0.02 -0.00 0.01 5 6 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.00 6 6 0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.00 0.02 -0.02 7 1 0.00 0.01 -0.02 -0.02 0.01 -0.01 0.00 0.01 -0.01 8 1 -0.00 0.01 0.01 -0.02 0.02 0.02 -0.03 -0.01 0.01 9 1 0.01 -0.01 0.02 -0.00 -0.01 0.02 -0.03 -0.00 0.01 10 1 0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.00 0.02 -0.01 11 1 0.01 -0.00 -0.02 0.00 0.01 -0.03 0.02 0.04 -0.03 12 7 0.00 0.00 0.02 -0.00 0.01 0.02 -0.00 0.01 -0.01 13 7 0.01 0.00 0.02 0.01 0.01 -0.02 0.01 0.00 0.01 14 8 -0.00 0.01 0.02 -0.00 0.02 0.08 -0.01 0.03 0.05 15 6 0.00 0.01 -0.00 0.00 0.03 -0.06 0.02 0.02 -0.01 16 6 0.03 0.01 -0.00 0.03 0.02 0.16 0.09 0.03 0.02 17 6 -0.03 0.01 -0.04 0.03 -0.05 -0.05 0.02 0.00 0.02 18 6 0.00 0.01 -0.02 -0.00 0.03 -0.12 0.00 0.03 -0.05 19 6 0.00 0.01 0.00 0.00 0.02 -0.01 -0.00 0.03 -0.01 20 6 0.00 -0.01 -0.02 0.00 -0.01 -0.05 0.01 -0.02 -0.03 21 6 0.00 -0.01 0.00 0.01 -0.02 0.01 0.01 -0.03 0.00 22 6 -0.00 -0.01 0.01 0.01 -0.02 0.06 0.00 -0.03 0.03 23 6 -0.00 -0.01 0.01 -0.00 -0.02 0.05 -0.01 -0.03 0.03 24 1 -0.05 0.04 -0.41 0.01 0.01 0.06 0.19 0.09 0.44 25 1 0.45 0.06 0.14 0.18 0.21 0.29 -0.29 -0.02 -0.11 26 1 -0.27 -0.07 0.28 -0.06 -0.15 0.34 0.44 0.04 -0.26 27 1 0.21 -0.10 0.22 -0.20 0.08 -0.40 0.24 -0.10 0.27 28 1 -0.24 0.31 -0.02 0.19 -0.45 -0.07 -0.11 0.30 0.03 29 1 -0.07 -0.21 -0.35 0.07 0.19 0.27 -0.04 -0.22 -0.23 30 7 -0.00 0.00 -0.04 -0.01 0.01 -0.14 -0.01 0.00 -0.08 31 7 -0.00 -0.01 0.01 0.00 -0.03 0.03 -0.00 -0.03 0.01 32 8 0.00 -0.01 0.01 0.01 -0.02 0.01 0.01 -0.03 0.00 33 6 -0.00 -0.00 0.01 0.00 -0.00 0.03 -0.00 -0.00 0.02 34 6 -0.01 0.00 -0.01 -0.01 0.01 -0.03 -0.02 0.01 -0.02 35 6 -0.01 0.00 -0.01 -0.02 0.00 -0.05 -0.03 -0.00 -0.02 36 6 -0.01 -0.01 -0.00 -0.02 -0.01 0.01 -0.03 -0.02 0.01 37 1 -0.01 -0.01 -0.01 -0.03 -0.02 -0.01 -0.04 -0.03 0.00 38 1 -0.00 -0.01 0.00 0.00 -0.02 0.03 -0.00 -0.03 0.01 39 1 -0.01 0.00 -0.02 -0.04 0.01 -0.10 -0.05 0.01 -0.05 40 1 0.00 0.00 0.01 0.01 0.00 0.04 0.01 0.01 0.02 41 1 -0.01 0.01 -0.01 -0.02 0.02 -0.07 -0.03 0.02 -0.04 13 14 15 A A A Frequencies -- 197.8678 203.9186 258.9992 Red. masses -- 4.5110 5.9534 5.1275 Frc consts -- 0.1041 0.1459 0.2027 IR Inten -- 4.7368 0.3231 1.3383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 -0.01 -0.06 0.04 -0.02 -0.01 -0.01 0.00 2 6 -0.11 0.01 0.03 -0.13 -0.03 0.04 -0.06 -0.04 0.10 3 6 -0.09 0.00 0.02 -0.12 -0.03 0.04 -0.02 -0.02 0.09 4 6 -0.10 0.02 0.03 -0.15 -0.01 0.04 -0.02 -0.08 0.11 5 6 -0.06 0.07 -0.02 -0.08 0.06 -0.02 0.03 -0.06 0.01 6 6 -0.02 0.10 -0.05 -0.01 0.11 -0.07 0.08 0.01 -0.07 7 1 -0.04 0.06 -0.02 -0.03 0.05 -0.03 -0.02 0.01 -0.03 8 1 -0.13 -0.00 0.05 -0.16 -0.05 0.07 -0.09 -0.04 0.13 9 1 -0.13 0.01 0.03 -0.19 -0.02 0.05 -0.01 -0.11 0.15 10 1 -0.04 0.08 -0.03 -0.06 0.08 -0.04 0.06 -0.07 -0.00 11 1 0.03 0.14 -0.10 0.07 0.18 -0.14 0.16 0.06 -0.18 12 7 -0.04 0.03 0.01 -0.08 -0.02 0.01 0.03 0.01 -0.02 13 7 0.02 0.01 -0.02 -0.07 -0.03 0.04 -0.00 0.04 -0.13 14 8 -0.06 0.08 -0.07 -0.02 -0.07 0.03 0.04 0.01 0.01 15 6 0.05 0.06 0.04 -0.08 -0.04 0.01 -0.01 0.02 -0.12 16 6 0.17 0.08 -0.05 -0.23 -0.07 0.01 -0.08 0.01 0.07 17 6 0.09 -0.11 -0.01 -0.11 0.01 0.03 0.05 0.06 -0.03 18 6 0.02 0.07 0.12 -0.04 -0.05 -0.04 0.00 0.00 -0.08 19 6 -0.03 0.07 0.01 -0.06 -0.05 -0.00 0.02 0.01 -0.04 20 6 0.05 -0.10 0.06 0.07 -0.04 -0.04 0.01 -0.01 0.12 21 6 0.07 -0.09 -0.02 0.15 -0.00 -0.01 -0.02 0.01 -0.04 22 6 0.03 -0.05 -0.08 0.13 0.03 0.03 -0.03 0.03 -0.24 23 6 0.00 -0.08 -0.06 0.10 -0.00 0.02 -0.01 0.02 -0.12 24 1 0.15 0.21 -0.26 -0.24 -0.20 0.05 -0.07 -0.10 0.20 25 1 0.40 0.02 -0.02 -0.32 -0.04 -0.00 -0.19 0.17 0.12 26 1 0.06 0.05 0.05 -0.25 0.01 -0.02 -0.04 -0.07 0.09 27 1 0.04 -0.04 -0.21 -0.07 -0.03 0.13 0.11 0.01 0.11 28 1 0.20 -0.32 -0.03 -0.18 0.13 0.04 0.09 0.21 -0.04 29 1 0.07 -0.05 0.18 -0.10 -0.04 -0.08 0.01 -0.03 -0.07 30 7 0.01 -0.04 0.17 0.01 -0.00 -0.07 0.01 -0.00 -0.00 31 7 0.02 -0.10 -0.03 0.10 -0.04 -0.01 0.01 -0.02 0.26 32 8 0.10 -0.07 -0.05 0.27 0.04 -0.01 -0.03 -0.00 0.04 33 6 0.03 0.02 -0.03 0.13 0.06 0.01 -0.01 0.01 -0.06 34 6 -0.03 0.03 0.05 0.11 0.08 -0.02 0.01 -0.03 0.19 35 6 -0.07 -0.00 0.05 0.08 0.05 -0.02 0.00 -0.01 0.03 36 6 -0.06 -0.06 -0.02 0.09 0.01 0.01 -0.02 0.03 -0.19 37 1 -0.11 -0.10 -0.01 0.07 0.00 0.00 -0.02 0.03 -0.22 38 1 0.02 -0.10 -0.04 0.11 -0.04 0.01 0.00 -0.01 0.11 39 1 -0.11 0.01 0.11 0.05 0.07 -0.04 0.01 -0.02 0.13 40 1 0.08 0.06 -0.03 0.15 0.07 0.01 -0.01 -0.00 -0.03 41 1 -0.03 0.08 0.10 0.10 0.10 -0.05 0.03 -0.06 0.44 16 17 18 A A A Frequencies -- 265.9420 280.6536 282.9905 Red. masses -- 5.4131 4.4670 4.5710 Frc consts -- 0.2256 0.2073 0.2157 IR Inten -- 3.5753 3.1010 27.6282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.01 -0.06 0.06 -0.02 0.08 -0.07 0.02 2 6 0.08 0.10 -0.14 -0.00 0.12 0.02 0.01 -0.13 0.01 3 6 0.03 0.06 -0.10 0.04 0.08 0.07 -0.02 -0.08 -0.04 4 6 0.06 0.13 -0.14 0.08 0.06 0.05 -0.05 -0.09 -0.02 5 6 -0.03 0.08 -0.02 0.04 -0.00 0.00 -0.01 -0.04 0.01 6 6 -0.14 -0.02 0.11 -0.06 -0.01 -0.01 0.09 -0.02 -0.00 7 1 -0.01 0.01 0.03 -0.11 0.07 -0.04 0.11 -0.07 0.03 8 1 0.13 0.13 -0.19 -0.02 0.20 0.02 0.03 -0.20 0.02 9 1 0.07 0.17 -0.19 0.13 0.05 0.07 -0.08 -0.09 -0.02 10 1 -0.05 0.08 -0.00 0.07 -0.06 -0.01 -0.04 0.01 0.02 11 1 -0.27 -0.12 0.26 -0.10 -0.07 -0.01 0.15 0.04 -0.02 12 7 -0.05 -0.03 0.08 -0.01 0.00 0.06 0.02 0.01 -0.07 13 7 -0.02 -0.06 0.15 -0.03 0.01 -0.13 0.03 0.02 0.07 14 8 -0.05 -0.04 0.02 -0.02 -0.02 -0.04 -0.06 0.09 0.04 15 6 -0.02 -0.03 0.07 -0.02 0.00 -0.10 0.01 0.03 0.06 16 6 0.09 -0.02 -0.03 -0.03 -0.01 0.06 0.08 0.05 -0.05 17 6 -0.05 -0.13 0.05 0.12 -0.13 -0.01 -0.10 0.18 0.00 18 6 -0.02 -0.01 -0.01 -0.01 -0.03 -0.03 0.01 0.05 0.01 19 6 -0.04 -0.04 0.04 -0.01 -0.02 -0.01 0.00 0.06 -0.00 20 6 -0.00 -0.02 -0.01 -0.02 -0.03 0.04 -0.01 -0.03 -0.02 21 6 0.02 0.01 -0.07 0.01 0.05 0.04 0.02 0.04 -0.01 22 6 -0.01 0.03 -0.15 -0.09 0.06 0.05 -0.09 0.05 0.00 23 6 -0.01 0.01 -0.05 -0.08 0.06 0.01 -0.09 0.04 0.01 24 1 0.11 0.10 -0.04 -0.02 -0.05 0.16 0.08 0.12 -0.11 25 1 0.12 -0.13 -0.08 -0.10 0.12 0.11 0.14 -0.05 -0.08 26 1 0.14 -0.00 -0.08 0.02 -0.11 0.08 0.06 0.09 -0.06 27 1 -0.01 -0.10 -0.05 0.35 -0.20 0.14 -0.35 0.24 -0.12 28 1 -0.12 -0.22 0.06 0.16 0.05 -0.02 -0.09 0.03 0.00 29 1 -0.04 -0.12 0.03 -0.01 -0.39 -0.06 0.03 0.43 0.07 30 7 -0.03 0.02 -0.14 0.00 -0.06 0.08 -0.02 -0.02 -0.03 31 7 0.01 -0.04 0.23 -0.08 0.01 -0.07 -0.07 -0.02 0.03 32 8 0.11 0.02 0.07 0.21 0.13 -0.04 0.24 0.10 0.01 33 6 -0.00 -0.01 -0.02 -0.10 -0.08 -0.01 -0.10 -0.09 -0.00 34 6 0.03 -0.03 0.13 -0.01 -0.12 -0.05 -0.02 -0.13 -0.00 35 6 0.02 -0.01 -0.01 0.04 -0.09 0.00 0.01 -0.10 -0.02 36 6 0.00 0.02 -0.13 0.01 0.02 0.03 -0.01 0.01 -0.01 37 1 0.02 0.04 -0.17 0.10 0.09 0.05 0.07 0.07 -0.01 38 1 0.01 -0.03 0.09 -0.11 -0.04 -0.05 -0.10 -0.05 0.02 39 1 0.03 -0.02 0.02 0.10 -0.12 0.00 0.07 -0.12 -0.03 40 1 -0.02 -0.02 0.01 -0.20 -0.16 -0.02 -0.19 -0.16 -0.00 41 1 0.04 -0.06 0.30 -0.01 -0.17 -0.09 -0.01 -0.17 0.00 19 20 21 A A A Frequencies -- 307.6556 326.9694 375.1090 Red. masses -- 5.7792 3.5530 8.0180 Frc consts -- 0.3223 0.2238 0.6647 IR Inten -- 36.7079 44.5962 61.8174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.08 -0.03 0.00 0.02 -0.01 -0.02 0.02 -0.00 2 6 -0.15 0.06 0.05 0.03 0.06 0.03 -0.00 0.05 0.05 3 6 -0.03 0.05 0.05 0.02 0.03 0.07 0.03 0.04 0.05 4 6 -0.10 0.05 0.09 0.08 0.01 0.04 0.04 0.01 0.06 5 6 -0.08 0.06 0.00 0.05 -0.04 0.01 0.03 -0.03 0.02 6 6 -0.07 0.13 -0.10 -0.01 -0.05 0.01 0.01 -0.01 -0.03 7 1 -0.15 0.08 -0.04 -0.03 0.04 -0.05 -0.06 0.04 -0.03 8 1 -0.21 0.11 0.09 0.03 0.11 0.02 -0.03 0.10 0.06 9 1 -0.13 0.03 0.11 0.14 0.01 0.06 0.09 -0.00 0.09 10 1 -0.04 0.01 -0.02 0.08 -0.07 -0.00 0.05 -0.08 0.01 11 1 -0.01 0.17 -0.20 -0.04 -0.09 0.01 0.01 -0.02 -0.07 12 7 0.06 0.02 -0.06 -0.05 -0.04 0.04 -0.02 -0.03 -0.05 13 7 0.05 -0.03 0.05 -0.12 -0.03 -0.11 -0.03 -0.01 -0.30 14 8 0.29 -0.17 0.00 -0.08 -0.06 -0.02 -0.13 0.01 -0.09 15 6 0.04 -0.10 0.06 -0.08 -0.04 -0.10 0.04 -0.03 0.13 16 6 0.19 -0.09 -0.04 0.20 -0.01 -0.00 0.00 -0.04 0.02 17 6 -0.03 0.07 -0.01 -0.15 0.15 0.04 0.07 0.08 -0.05 18 6 0.04 -0.12 0.01 -0.08 -0.03 -0.06 0.02 -0.04 0.39 19 6 0.10 -0.10 -0.02 -0.07 -0.06 -0.02 -0.05 -0.02 0.17 20 6 -0.02 0.03 -0.04 -0.01 -0.01 0.06 -0.02 0.04 -0.30 21 6 -0.04 0.05 -0.01 0.02 -0.02 0.03 -0.00 0.02 -0.22 22 6 -0.05 0.04 0.01 0.04 -0.01 -0.00 0.00 0.00 -0.07 23 6 -0.04 0.04 0.02 0.04 -0.01 -0.02 0.01 -0.02 0.07 24 1 0.22 0.09 -0.09 0.26 0.24 0.06 -0.01 -0.06 -0.02 25 1 0.29 -0.21 -0.07 0.29 0.02 0.04 0.01 -0.11 -0.01 26 1 0.23 -0.12 -0.06 0.33 -0.23 0.03 -0.03 0.05 -0.00 27 1 -0.18 0.11 -0.11 -0.36 0.14 0.10 -0.02 0.04 0.08 28 1 -0.05 -0.06 -0.01 -0.03 0.19 0.02 0.28 0.20 -0.08 29 1 0.04 0.22 0.03 -0.08 0.31 0.11 0.05 0.08 0.06 30 7 0.04 -0.05 -0.05 -0.04 0.01 0.06 -0.02 0.03 -0.14 31 7 -0.04 0.03 0.02 0.03 -0.00 -0.03 0.01 -0.02 0.11 32 8 -0.04 0.05 0.03 0.02 -0.01 -0.03 0.02 -0.02 0.12 33 6 -0.06 -0.03 0.01 0.05 0.04 -0.01 0.02 -0.02 0.12 34 6 -0.02 -0.05 -0.00 0.03 0.05 -0.00 0.00 0.00 0.01 35 6 0.01 -0.02 -0.01 0.02 0.03 0.02 -0.02 0.01 -0.13 36 6 -0.00 0.03 0.00 0.03 -0.01 -0.01 0.00 -0.02 0.09 37 1 0.04 0.06 0.00 0.01 -0.02 -0.00 -0.00 -0.04 0.14 38 1 -0.07 -0.02 0.03 0.04 0.01 -0.02 0.02 -0.00 0.09 39 1 0.04 -0.03 -0.03 0.00 0.04 0.05 -0.04 0.04 -0.31 40 1 -0.10 -0.06 0.01 0.08 0.06 -0.02 0.03 -0.03 0.23 41 1 -0.01 -0.07 -0.00 0.03 0.06 -0.00 0.00 0.01 0.02 22 23 24 A A A Frequencies -- 408.5502 420.9759 424.5584 Red. masses -- 6.1169 3.0294 3.6371 Frc consts -- 0.6016 0.3163 0.3863 IR Inten -- 0.8177 1.1502 7.7449 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.07 0.04 -0.13 -0.11 0.13 -0.00 -0.02 0.02 2 6 0.02 -0.11 -0.03 0.14 0.10 -0.13 0.01 -0.00 -0.01 3 6 -0.03 -0.04 -0.10 0.00 -0.00 0.00 0.00 0.00 -0.01 4 6 -0.04 -0.08 -0.09 -0.13 -0.11 0.14 -0.02 -0.02 0.00 5 6 -0.01 -0.02 -0.01 0.13 0.10 -0.13 0.01 0.00 -0.01 6 6 0.08 -0.03 0.03 0.00 -0.00 -0.00 0.01 -0.00 0.00 7 1 0.09 -0.10 0.09 -0.27 -0.23 0.28 -0.02 -0.03 0.04 8 1 0.03 -0.26 -0.00 0.29 0.23 -0.28 0.02 -0.02 -0.02 9 1 -0.10 -0.10 -0.07 -0.26 -0.23 0.27 -0.04 -0.04 0.02 10 1 -0.09 0.04 0.04 0.28 0.22 -0.28 0.01 0.02 -0.01 11 1 0.10 -0.01 0.07 0.01 0.00 -0.01 0.02 0.00 0.00 12 7 -0.06 0.07 0.14 0.00 -0.00 -0.02 -0.02 0.01 0.02 13 7 -0.15 0.10 -0.06 -0.00 0.00 0.01 -0.02 0.02 -0.07 14 8 0.32 -0.12 -0.07 -0.00 0.01 0.00 0.04 -0.02 -0.03 15 6 -0.15 0.11 -0.07 -0.00 0.00 0.00 -0.01 0.01 0.04 16 6 0.04 0.17 0.02 0.00 0.01 -0.00 0.00 0.02 0.01 17 6 -0.03 -0.08 0.02 -0.01 -0.00 -0.00 0.02 0.00 -0.01 18 6 -0.11 0.03 0.08 -0.00 0.00 -0.00 -0.01 -0.00 0.11 19 6 0.01 -0.00 0.07 -0.00 0.00 -0.01 -0.01 -0.00 0.07 20 6 -0.06 0.02 -0.04 -0.00 -0.00 0.00 -0.01 0.01 -0.07 21 6 -0.01 0.00 -0.06 -0.00 0.00 -0.01 0.01 -0.01 0.06 22 6 -0.00 -0.00 -0.06 -0.00 0.00 -0.02 0.02 -0.03 0.23 23 6 0.02 -0.01 -0.01 0.00 0.00 -0.01 0.01 -0.02 0.09 24 1 0.09 0.36 0.10 0.00 0.01 -0.00 0.01 0.04 0.00 25 1 0.09 0.22 0.06 0.01 -0.00 -0.00 0.01 -0.00 -0.00 26 1 0.16 -0.02 0.04 0.00 0.01 -0.00 0.01 0.03 0.00 27 1 0.17 -0.10 0.01 -0.01 0.00 -0.01 0.03 -0.00 0.01 28 1 0.05 -0.08 0.01 -0.02 -0.01 -0.00 0.07 0.03 -0.02 29 1 -0.15 -0.27 0.08 -0.01 -0.00 -0.00 -0.01 -0.02 0.02 30 7 -0.11 0.07 0.03 -0.00 0.00 0.01 -0.03 0.03 -0.08 31 7 0.03 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 32 8 0.07 0.02 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 33 6 0.01 -0.01 0.07 0.00 -0.00 0.02 -0.01 0.02 -0.21 34 6 -0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.04 35 6 -0.01 0.02 -0.06 -0.00 0.00 -0.01 0.01 -0.02 0.16 36 6 0.00 -0.01 0.07 0.00 -0.00 0.02 -0.02 0.02 -0.22 37 1 -0.01 -0.03 0.14 0.00 -0.01 0.04 -0.05 0.06 -0.54 38 1 0.03 -0.00 0.01 0.00 0.00 0.01 0.01 0.01 -0.02 39 1 -0.02 0.03 -0.12 -0.00 0.00 -0.02 0.01 -0.04 0.29 40 1 0.03 -0.01 0.17 0.00 -0.00 0.04 -0.04 0.07 -0.59 41 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 25 26 27 A A A Frequencies -- 450.8648 491.5973 517.4895 Red. masses -- 5.6791 5.9719 3.8169 Frc consts -- 0.6802 0.8503 0.6022 IR Inten -- 26.3868 21.6723 9.4354 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.03 0.04 0.04 -0.05 -0.09 -0.04 0.09 2 6 -0.04 -0.07 -0.14 0.02 0.02 0.01 -0.01 0.02 -0.02 3 6 -0.03 -0.11 -0.05 -0.11 -0.08 0.13 0.19 0.14 -0.19 4 6 -0.08 -0.00 -0.07 0.01 0.02 0.01 0.02 -0.01 0.00 5 6 -0.05 0.11 -0.01 0.05 0.03 -0.05 -0.06 -0.06 0.10 6 6 -0.09 0.08 0.04 -0.07 -0.06 0.06 0.11 0.10 -0.11 7 1 0.09 -0.05 0.05 0.13 0.13 -0.17 -0.27 -0.20 0.29 8 1 -0.04 -0.11 -0.13 0.11 0.13 -0.09 -0.19 -0.13 0.16 9 1 -0.25 0.00 -0.12 0.13 0.10 -0.07 -0.16 -0.14 0.15 10 1 -0.07 0.14 -0.01 0.16 0.10 -0.17 -0.25 -0.22 0.29 11 1 -0.12 0.07 0.12 -0.11 -0.09 0.10 0.15 0.13 -0.18 12 7 0.01 -0.06 0.39 -0.03 -0.03 -0.03 0.02 0.00 0.03 13 7 0.10 0.01 -0.06 0.06 -0.06 -0.01 -0.02 -0.01 0.01 14 8 -0.05 -0.01 -0.07 0.10 -0.04 -0.00 -0.07 -0.01 -0.01 15 6 0.08 -0.01 -0.17 0.07 -0.04 0.01 -0.00 -0.02 -0.01 16 6 0.01 -0.04 0.01 -0.03 -0.08 -0.00 0.00 -0.04 -0.00 17 6 0.06 0.18 -0.05 0.02 0.04 -0.01 -0.02 -0.02 0.01 18 6 0.09 -0.02 0.00 -0.03 0.07 -0.02 -0.00 -0.01 0.00 19 6 0.04 -0.03 0.16 -0.05 0.02 -0.03 0.00 -0.03 0.05 20 6 0.05 -0.00 0.01 0.03 0.16 0.04 0.01 0.06 0.06 21 6 0.01 0.01 0.01 0.03 -0.00 0.02 0.02 0.02 0.05 22 6 -0.01 0.01 -0.00 0.04 -0.10 -0.02 0.04 -0.04 -0.01 23 6 -0.02 0.01 -0.02 0.08 -0.06 -0.04 0.04 -0.02 -0.10 24 1 -0.00 -0.18 0.12 -0.06 -0.21 -0.03 0.01 -0.03 0.00 25 1 -0.09 0.21 0.11 -0.07 -0.06 -0.01 0.01 -0.03 0.00 26 1 -0.00 -0.16 0.10 -0.09 0.00 0.00 0.01 -0.06 0.00 27 1 -0.11 0.15 0.09 -0.09 0.04 0.03 0.00 -0.03 0.01 28 1 0.06 0.32 -0.05 0.01 0.08 -0.01 -0.03 -0.02 0.01 29 1 0.14 0.30 -0.10 0.07 0.13 -0.04 -0.03 -0.04 0.00 30 7 0.09 -0.04 -0.01 -0.02 0.29 0.03 0.01 0.09 -0.04 31 7 -0.01 -0.00 -0.01 0.12 0.13 0.00 0.04 0.05 0.02 32 8 -0.04 0.00 -0.00 0.11 0.02 -0.01 0.03 0.03 -0.02 33 6 -0.02 -0.02 0.01 0.02 -0.14 -0.01 0.04 -0.06 0.03 34 6 -0.02 -0.02 -0.01 -0.18 -0.08 -0.01 -0.06 -0.02 -0.07 35 6 -0.01 -0.02 -0.00 -0.20 -0.08 0.01 -0.08 -0.05 0.05 36 6 -0.02 0.01 0.01 -0.15 -0.05 0.01 -0.06 -0.03 -0.01 37 1 -0.00 0.01 0.04 -0.26 -0.14 0.04 -0.10 -0.08 0.10 38 1 -0.02 -0.00 -0.08 0.17 0.19 0.00 0.07 0.11 -0.09 39 1 0.00 -0.03 0.01 -0.14 -0.10 0.03 -0.06 -0.07 0.17 40 1 -0.03 -0.03 0.04 0.09 -0.09 0.02 0.08 -0.05 0.13 41 1 -0.02 -0.02 -0.02 -0.20 0.04 0.01 -0.08 0.05 -0.06 28 29 30 A A A Frequencies -- 524.8285 555.5107 582.8180 Red. masses -- 3.9468 7.8979 6.3473 Frc consts -- 0.6405 1.4360 1.2703 IR Inten -- 6.6886 137.3720 14.3818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.02 0.03 0.01 -0.03 -0.00 -0.02 -0.02 2 6 -0.01 0.00 -0.01 -0.00 -0.02 0.01 0.01 0.00 0.02 3 6 0.06 0.03 -0.05 -0.04 -0.04 0.04 0.02 -0.00 0.03 4 6 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.04 0.03 5 6 -0.02 -0.01 0.03 0.01 0.02 -0.03 -0.01 0.00 -0.01 6 6 0.02 0.04 -0.03 -0.03 -0.03 0.03 -0.02 -0.00 -0.01 7 1 -0.08 -0.06 0.08 0.08 0.05 -0.08 -0.00 -0.01 -0.04 8 1 -0.06 -0.04 0.04 0.04 0.02 -0.04 0.00 0.04 0.03 9 1 -0.05 -0.03 0.04 0.03 0.03 -0.04 0.02 0.04 0.03 10 1 -0.07 -0.06 0.09 0.06 0.06 -0.08 0.01 -0.02 -0.03 11 1 0.03 0.04 -0.05 -0.03 -0.02 0.04 -0.01 0.01 -0.00 12 7 0.02 -0.00 0.02 -0.01 -0.00 -0.01 -0.04 -0.07 -0.05 13 7 0.00 -0.01 0.06 -0.05 0.02 -0.02 -0.07 -0.04 -0.01 14 8 -0.03 0.01 0.01 -0.03 -0.01 0.01 -0.06 -0.14 0.01 15 6 -0.01 -0.01 -0.09 -0.02 0.07 0.05 0.02 0.15 -0.02 16 6 0.00 -0.02 -0.01 -0.00 0.13 0.01 -0.04 0.31 0.01 17 6 -0.03 -0.01 0.02 -0.04 -0.02 0.01 -0.13 -0.06 0.06 18 6 0.01 -0.00 -0.06 0.05 -0.04 -0.00 0.15 -0.00 -0.00 19 6 0.01 -0.01 -0.05 0.03 -0.03 -0.03 0.00 -0.13 -0.04 20 6 0.00 0.04 -0.08 -0.04 0.03 -0.00 0.18 0.02 -0.09 21 6 -0.00 0.04 -0.12 0.01 0.29 0.04 0.08 -0.02 -0.06 22 6 0.02 -0.01 -0.03 0.19 0.07 0.00 -0.02 0.02 0.03 23 6 0.04 -0.05 0.26 -0.02 -0.14 -0.03 0.03 0.12 -0.01 24 1 0.01 -0.02 0.04 -0.00 0.17 -0.02 -0.05 0.22 0.02 25 1 -0.01 0.07 0.03 0.02 0.07 -0.02 -0.08 0.36 0.02 26 1 0.02 -0.09 0.02 0.00 0.15 -0.01 -0.08 0.33 0.03 27 1 -0.02 -0.01 0.01 -0.01 -0.02 -0.00 -0.20 -0.06 0.09 28 1 -0.07 -0.02 0.03 -0.02 -0.04 0.01 -0.12 -0.01 0.06 29 1 -0.02 -0.01 -0.01 -0.06 -0.05 0.03 -0.09 0.01 0.04 30 7 0.03 0.01 0.16 0.10 -0.16 -0.03 0.22 -0.05 0.04 31 7 0.02 0.03 -0.07 -0.07 -0.04 0.01 0.09 0.01 0.04 32 8 0.01 0.01 0.05 -0.13 0.31 0.05 -0.06 -0.09 0.01 33 6 0.01 -0.02 -0.13 0.27 -0.06 -0.02 -0.07 -0.10 0.03 34 6 -0.02 -0.05 0.21 0.13 -0.01 -0.03 -0.14 -0.08 -0.05 35 6 -0.06 -0.01 -0.15 -0.14 -0.22 -0.00 -0.04 0.00 0.05 36 6 -0.03 -0.02 0.05 -0.13 -0.20 -0.03 -0.06 0.17 -0.01 37 1 -0.08 0.00 -0.26 -0.12 -0.20 -0.00 -0.05 0.18 -0.00 38 1 0.06 0.04 0.21 -0.02 0.04 0.00 0.03 -0.08 0.03 39 1 -0.08 0.04 -0.55 -0.28 -0.17 0.05 0.14 -0.08 0.11 40 1 -0.00 0.03 -0.42 0.25 -0.08 0.00 -0.09 -0.12 0.05 41 1 -0.02 -0.01 0.25 0.09 0.26 0.00 -0.15 -0.08 -0.09 31 32 33 A A A Frequencies -- 584.7371 612.2541 627.6515 Red. masses -- 5.7853 6.1620 6.3826 Frc consts -- 1.1655 1.3609 1.4814 IR Inten -- 62.4994 39.1031 8.0936 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.02 0.03 -0.10 -0.06 -0.06 0.26 0.08 2 6 -0.00 0.01 -0.01 0.07 -0.02 0.07 -0.20 0.01 -0.13 3 6 -0.00 0.02 -0.02 0.02 -0.00 0.06 -0.05 -0.07 -0.07 4 6 0.00 -0.02 -0.01 -0.03 0.10 0.06 0.06 -0.23 -0.07 5 6 0.01 -0.01 0.01 -0.08 0.02 -0.07 0.23 -0.01 0.15 6 6 0.02 -0.00 0.00 -0.04 -0.02 -0.04 0.01 0.03 0.12 7 1 -0.03 -0.01 0.04 0.04 -0.05 -0.13 0.10 0.28 0.08 8 1 -0.02 -0.04 0.02 0.08 0.10 0.04 -0.10 -0.08 -0.20 9 1 -0.02 -0.04 0.02 0.06 0.14 0.03 0.00 -0.17 -0.17 10 1 -0.03 -0.02 0.04 0.01 -0.02 -0.13 0.22 0.16 0.12 11 1 0.00 -0.02 0.00 0.03 0.08 0.03 -0.08 -0.15 -0.14 12 7 -0.06 -0.02 0.08 0.04 -0.02 -0.17 0.03 0.04 -0.05 13 7 -0.01 0.00 -0.14 -0.01 -0.03 0.09 -0.09 -0.01 -0.06 14 8 -0.01 -0.11 0.00 0.01 0.07 -0.08 0.03 0.14 -0.00 15 6 0.05 0.04 0.29 -0.03 0.01 -0.25 -0.05 -0.04 -0.03 16 6 -0.01 0.10 0.03 -0.01 0.00 -0.02 0.01 -0.10 -0.01 17 6 0.06 0.04 -0.05 -0.11 -0.06 0.07 -0.12 -0.07 0.05 18 6 0.01 0.01 -0.06 0.04 -0.01 0.20 0.02 -0.03 0.07 19 6 -0.06 -0.06 -0.03 0.07 0.02 0.28 0.07 0.09 0.02 20 6 0.04 -0.04 0.25 0.04 -0.03 0.17 0.06 -0.04 0.04 21 6 0.03 -0.03 0.18 0.02 -0.01 0.13 0.02 0.02 0.04 22 6 -0.01 0.02 -0.09 0.00 0.02 -0.04 0.03 0.02 -0.01 23 6 -0.00 0.01 0.05 -0.00 0.01 -0.00 0.06 0.07 -0.00 24 1 -0.05 0.10 -0.15 0.02 -0.04 0.16 0.03 -0.04 0.02 25 1 0.02 -0.21 -0.12 -0.05 0.34 0.14 0.04 -0.08 0.01 26 1 -0.11 0.43 -0.08 0.07 -0.31 0.10 0.06 -0.18 0.01 27 1 0.00 0.02 0.00 -0.08 -0.06 0.03 -0.07 -0.08 0.05 28 1 0.14 0.08 -0.06 -0.16 -0.09 0.07 -0.05 -0.07 0.04 29 1 0.05 0.04 0.01 -0.09 -0.05 0.02 -0.16 -0.12 0.10 30 7 0.01 0.02 -0.21 0.01 0.02 -0.19 0.05 -0.07 -0.08 31 7 -0.01 0.00 -0.15 -0.00 0.01 -0.09 0.09 -0.03 -0.03 32 8 -0.02 -0.01 -0.05 -0.02 0.01 -0.04 -0.04 0.02 -0.01 33 6 -0.02 0.01 -0.11 0.00 -0.00 -0.07 0.01 -0.08 -0.03 34 6 0.00 -0.03 0.16 0.00 -0.02 0.09 -0.08 -0.05 0.02 35 6 -0.01 0.02 -0.14 -0.02 -0.00 -0.08 -0.03 0.01 -0.01 36 6 0.00 0.01 0.11 -0.01 0.01 0.07 -0.04 0.12 0.03 37 1 0.01 0.02 0.09 0.00 0.01 0.11 -0.05 0.11 0.05 38 1 -0.03 -0.05 -0.02 -0.02 0.00 -0.21 0.10 -0.02 0.01 39 1 -0.00 0.04 -0.36 -0.01 0.01 -0.18 0.10 -0.03 -0.04 40 1 -0.04 0.00 -0.14 -0.00 -0.01 -0.07 0.02 -0.07 -0.01 41 1 0.01 -0.05 0.28 0.01 -0.02 0.18 -0.09 -0.02 0.05 34 35 36 A A A Frequencies -- 636.2907 643.7896 661.0400 Red. masses -- 6.5688 5.7921 6.1766 Frc consts -- 1.5669 1.4144 1.5902 IR Inten -- 73.4185 14.7230 6.1236 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.18 -0.09 0.06 0.04 0.07 0.01 0.04 0.10 2 6 0.11 -0.06 0.06 0.03 0.06 0.11 0.06 0.11 0.07 3 6 0.05 0.01 0.05 -0.13 0.12 -0.02 -0.11 0.12 -0.03 4 6 -0.05 0.14 0.05 -0.08 -0.04 -0.07 -0.04 -0.01 -0.10 5 6 -0.14 0.04 -0.11 -0.05 -0.05 -0.12 -0.07 -0.07 -0.09 6 6 -0.04 -0.01 -0.06 0.11 -0.13 0.04 0.14 -0.09 -0.00 7 1 0.02 -0.20 -0.07 -0.05 0.12 -0.06 -0.20 0.04 0.07 8 1 0.03 -0.01 0.12 0.12 -0.05 0.05 0.06 -0.04 0.10 9 1 -0.07 0.10 0.10 0.07 -0.06 -0.01 0.05 -0.09 0.04 10 1 -0.12 -0.07 -0.10 -0.10 0.11 -0.13 -0.21 0.00 0.01 11 1 0.00 0.10 0.15 0.13 -0.09 0.07 0.12 -0.10 0.05 12 7 0.04 0.03 0.16 -0.06 0.13 -0.02 -0.12 0.04 0.06 13 7 -0.12 -0.00 -0.16 0.05 0.19 0.14 -0.01 -0.07 -0.04 14 8 0.06 0.21 0.03 -0.12 -0.10 -0.00 0.11 0.03 -0.01 15 6 -0.06 -0.06 0.15 -0.08 -0.03 -0.05 0.09 -0.03 -0.03 16 6 0.02 -0.16 0.01 0.02 -0.08 -0.01 0.02 -0.15 -0.01 17 6 -0.10 -0.06 0.03 0.19 0.10 -0.08 -0.08 -0.03 0.03 18 6 -0.02 -0.02 -0.06 -0.02 -0.12 0.02 0.02 0.09 -0.01 19 6 0.09 0.16 -0.09 -0.07 -0.08 0.03 -0.10 0.09 0.01 20 6 0.01 -0.05 -0.02 0.02 -0.04 0.00 0.16 -0.03 -0.03 21 6 -0.02 0.04 -0.00 -0.02 0.03 0.01 0.18 0.01 -0.03 22 6 0.03 0.01 -0.00 0.04 0.00 -0.01 0.02 0.14 0.02 23 6 0.11 0.07 0.00 0.10 0.06 -0.00 -0.18 0.08 0.03 24 1 0.03 -0.04 -0.08 0.08 0.16 0.03 -0.01 -0.31 -0.00 25 1 0.09 -0.38 -0.08 0.13 -0.09 0.02 -0.06 -0.08 0.01 26 1 0.03 -0.05 -0.07 0.16 -0.27 -0.01 -0.05 -0.10 0.02 27 1 -0.04 -0.08 0.07 0.37 0.14 -0.22 -0.18 -0.05 0.10 28 1 0.06 -0.02 0.01 0.08 -0.06 -0.06 -0.07 0.03 0.03 29 1 -0.16 -0.13 0.13 0.10 -0.04 -0.06 -0.03 0.04 0.01 30 7 0.01 -0.11 -0.01 0.01 -0.09 -0.03 0.07 0.11 0.03 31 7 0.13 -0.05 -0.01 0.11 -0.03 -0.02 -0.09 -0.07 0.00 32 8 -0.04 0.05 0.01 -0.03 0.04 0.01 -0.08 -0.10 -0.00 33 6 0.01 -0.10 -0.00 0.03 -0.10 -0.01 0.05 0.03 0.00 34 6 -0.12 -0.05 -0.01 -0.10 -0.05 -0.00 0.13 -0.03 -0.02 35 6 -0.02 0.04 0.02 -0.03 0.03 0.01 -0.04 -0.16 -0.01 36 6 -0.03 0.15 0.01 -0.04 0.13 0.02 -0.09 0.04 0.01 37 1 -0.07 0.12 0.01 -0.07 0.11 0.02 0.09 0.18 -0.00 38 1 0.20 0.00 0.16 0.14 -0.02 0.10 -0.24 -0.25 -0.07 39 1 0.14 -0.02 0.02 0.11 -0.02 -0.00 -0.06 -0.15 -0.02 40 1 0.04 -0.08 0.01 0.07 -0.07 -0.00 -0.10 -0.09 -0.01 41 1 -0.12 -0.03 -0.01 -0.11 -0.00 0.01 0.11 0.08 -0.01 37 38 39 A A A Frequencies -- 684.6867 697.8473 704.9376 Red. masses -- 1.3851 3.5312 5.1006 Frc consts -- 0.3826 1.0132 1.4934 IR Inten -- 127.3494 26.9125 7.7025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.08 0.03 -0.09 -0.04 -0.11 -0.06 2 6 0.01 0.01 -0.02 -0.05 -0.07 0.05 -0.00 -0.09 -0.10 3 6 -0.00 -0.01 0.01 0.07 0.04 -0.06 0.07 -0.11 0.05 4 6 0.02 0.01 -0.00 -0.06 -0.04 0.06 0.08 0.04 0.07 5 6 -0.00 -0.01 0.02 0.06 0.07 -0.08 0.04 0.02 0.13 6 6 0.01 0.02 -0.02 -0.07 -0.04 0.06 -0.09 0.11 -0.04 7 1 -0.02 -0.02 0.02 0.08 0.01 -0.06 0.18 -0.10 -0.03 8 1 0.02 0.03 -0.03 -0.17 -0.15 0.16 0.05 0.10 -0.18 9 1 0.03 0.02 -0.02 -0.18 -0.12 0.15 0.07 0.16 -0.10 10 1 -0.01 -0.03 0.03 0.05 0.04 -0.07 0.19 -0.06 0.03 11 1 0.02 0.02 -0.04 -0.18 -0.11 0.20 0.02 0.19 -0.15 12 7 -0.01 -0.02 -0.01 0.06 0.06 0.02 0.05 -0.01 -0.04 13 7 0.02 -0.03 0.01 -0.06 0.10 -0.01 0.01 0.08 0.05 14 8 0.01 -0.01 -0.03 -0.06 0.01 0.00 -0.03 -0.03 0.01 15 6 0.02 0.01 -0.02 -0.09 -0.02 0.02 -0.10 -0.02 0.02 16 6 -0.00 0.01 -0.00 -0.00 -0.04 0.00 -0.02 -0.01 0.01 17 6 0.01 0.00 -0.00 -0.02 -0.01 0.01 0.10 0.06 -0.05 18 6 -0.01 0.03 0.01 0.03 -0.09 0.02 -0.11 -0.00 -0.01 19 6 -0.02 0.01 0.01 0.07 -0.04 -0.04 -0.02 -0.03 -0.01 20 6 -0.01 -0.04 0.04 0.04 0.09 0.05 0.02 -0.07 -0.02 21 6 -0.02 0.02 -0.01 0.09 -0.06 -0.02 0.11 -0.02 -0.01 22 6 0.00 0.02 -0.03 -0.01 0.01 -0.03 0.08 0.12 0.02 23 6 0.01 -0.00 0.05 -0.07 -0.00 0.04 -0.08 0.13 0.01 24 1 -0.01 -0.04 0.01 0.04 0.15 -0.00 0.02 0.21 -0.01 25 1 -0.03 0.06 0.01 0.10 -0.13 -0.01 0.09 -0.11 -0.01 26 1 -0.03 0.02 0.01 0.10 -0.13 -0.02 0.08 -0.09 -0.03 27 1 -0.04 0.00 0.01 0.15 0.00 -0.07 0.23 0.07 -0.13 28 1 -0.01 0.02 0.00 0.03 -0.08 0.00 0.10 -0.03 -0.04 29 1 0.04 0.04 -0.03 -0.11 -0.14 0.07 0.03 -0.05 -0.01 30 7 -0.04 0.01 -0.02 0.08 0.06 -0.03 -0.12 0.11 0.03 31 7 0.02 -0.04 -0.07 -0.08 0.12 -0.02 -0.01 -0.07 0.01 32 8 -0.01 0.02 0.01 0.03 -0.11 -0.01 -0.04 -0.08 -0.01 33 6 0.01 -0.01 0.03 -0.00 0.04 0.02 0.14 -0.05 -0.02 34 6 0.00 0.00 -0.04 0.05 0.01 -0.03 0.08 -0.04 -0.00 35 6 0.00 -0.00 0.03 -0.02 -0.06 0.01 -0.06 -0.11 -0.01 36 6 -0.01 0.02 -0.04 -0.02 -0.05 -0.03 -0.11 0.18 0.04 37 1 -0.00 0.03 -0.06 0.02 -0.02 -0.04 0.04 0.31 0.04 38 1 0.06 -0.13 0.95 -0.09 0.05 0.59 -0.09 -0.15 -0.21 39 1 0.02 -0.02 0.09 -0.08 -0.04 0.06 0.05 -0.15 -0.04 40 1 0.01 -0.02 0.11 -0.04 0.00 0.08 0.06 -0.12 -0.05 41 1 0.00 0.00 -0.02 0.05 0.03 0.00 0.05 0.15 0.01 40 41 42 A A A Frequencies -- 713.1540 731.8314 747.8066 Red. masses -- 2.3410 3.1454 4.8292 Frc consts -- 0.7015 0.9926 1.5911 IR Inten -- 44.6096 23.0698 26.5879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.09 -0.01 -0.00 0.01 -0.01 0.00 0.02 2 6 0.03 0.03 -0.05 -0.01 -0.00 0.01 -0.02 -0.01 0.03 3 6 -0.09 -0.06 0.07 -0.00 0.00 -0.00 0.02 0.03 -0.04 4 6 0.03 0.03 -0.07 -0.01 -0.01 -0.00 -0.03 -0.02 0.01 5 6 -0.09 -0.07 0.07 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 6 6 0.05 0.03 -0.03 -0.00 -0.01 0.01 -0.02 -0.03 0.03 7 1 0.12 0.10 -0.11 0.05 0.05 -0.05 0.15 0.15 -0.17 8 1 0.32 0.22 -0.32 0.05 0.04 -0.04 0.10 0.08 -0.09 9 1 0.26 0.21 -0.29 0.04 0.03 -0.05 0.09 0.07 -0.10 10 1 0.07 0.11 -0.11 0.05 0.05 -0.06 0.15 0.15 -0.17 11 1 0.33 0.26 -0.31 0.06 0.05 -0.06 0.17 0.13 -0.17 12 7 0.02 0.03 0.04 0.00 0.00 -0.03 0.00 0.01 -0.07 13 7 -0.04 0.05 -0.02 -0.01 0.01 -0.02 -0.02 0.01 -0.04 14 8 -0.02 0.02 0.01 -0.00 0.01 -0.03 -0.00 0.01 -0.10 15 6 -0.05 -0.01 0.01 -0.00 -0.00 0.05 0.01 -0.00 0.11 16 6 -0.00 -0.02 0.00 0.00 -0.00 0.01 0.00 -0.01 0.02 17 6 -0.02 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 18 6 0.04 -0.06 0.03 -0.01 0.00 -0.11 -0.02 0.02 -0.31 19 6 0.04 -0.01 -0.05 0.02 -0.01 0.15 0.04 -0.02 0.38 20 6 0.01 0.07 0.02 0.01 -0.01 0.16 -0.01 0.03 -0.13 21 6 0.03 -0.03 0.01 -0.01 0.02 -0.17 0.02 -0.02 0.06 22 6 -0.02 -0.02 -0.01 -0.01 0.01 -0.12 0.00 -0.01 0.06 23 6 -0.02 -0.02 0.00 0.02 -0.02 0.18 -0.01 0.01 -0.07 24 1 0.02 0.08 0.00 -0.00 0.02 -0.03 -0.01 0.02 -0.07 25 1 0.05 -0.05 -0.00 0.02 -0.08 -0.03 0.03 -0.18 -0.06 26 1 0.05 -0.08 -0.01 -0.00 0.05 -0.02 -0.02 0.14 -0.05 27 1 0.06 -0.00 -0.02 0.01 -0.00 -0.00 0.01 -0.01 -0.00 28 1 0.02 -0.04 0.00 0.01 -0.01 -0.00 0.02 -0.01 -0.00 29 1 -0.06 -0.07 0.05 -0.02 -0.02 0.01 -0.03 -0.03 0.02 30 7 0.07 -0.01 -0.03 0.01 -0.01 -0.02 0.02 -0.02 0.11 31 7 -0.04 0.09 0.00 -0.01 0.02 -0.05 -0.01 0.01 0.04 32 8 0.02 -0.04 -0.01 0.01 -0.01 0.04 0.00 -0.01 -0.01 33 6 -0.02 0.02 0.00 0.01 -0.02 0.12 -0.00 0.01 -0.06 34 6 0.00 0.01 -0.00 -0.01 0.01 -0.08 0.00 -0.00 0.03 35 6 -0.00 -0.01 -0.00 0.01 -0.01 0.13 -0.01 0.00 -0.06 36 6 0.01 -0.05 -0.01 -0.00 0.01 -0.05 -0.00 -0.00 0.01 37 1 0.00 -0.06 0.01 -0.05 0.06 -0.54 0.02 -0.04 0.30 38 1 -0.03 0.09 0.15 -0.03 0.06 -0.50 0.01 -0.01 0.39 39 1 -0.04 0.01 0.02 -0.01 0.02 -0.12 0.00 -0.02 0.13 40 1 -0.02 0.02 0.03 0.00 0.01 -0.04 0.00 -0.01 0.06 41 1 0.01 -0.02 0.02 -0.04 0.05 -0.42 0.02 -0.03 0.25 43 44 45 A A A Frequencies -- 768.6941 775.6927 787.6153 Red. masses -- 1.4903 2.0246 4.9603 Frc consts -- 0.5188 0.7177 1.8130 IR Inten -- 39.3481 45.2109 9.2285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.02 -0.01 -0.01 0.05 0.04 2 6 0.00 0.00 -0.00 0.04 0.04 -0.06 -0.02 0.03 0.06 3 6 -0.01 -0.01 0.01 -0.11 -0.09 0.11 0.04 0.06 -0.06 4 6 0.00 0.00 -0.00 0.05 0.03 -0.05 -0.05 -0.02 -0.01 5 6 0.00 0.00 -0.00 0.02 0.00 -0.00 -0.04 -0.01 -0.05 6 6 0.00 0.00 -0.00 0.06 0.05 -0.06 0.00 -0.06 0.04 7 1 -0.03 -0.02 0.03 -0.32 -0.25 0.33 0.07 0.19 -0.15 8 1 -0.01 -0.01 0.01 -0.11 -0.07 0.09 0.05 0.04 0.00 9 1 -0.01 -0.01 0.01 -0.08 -0.07 0.07 0.02 -0.00 -0.03 10 1 -0.02 -0.02 0.02 -0.31 -0.25 0.32 0.06 0.15 -0.17 11 1 -0.03 -0.02 0.02 -0.33 -0.27 0.33 0.18 0.09 -0.15 12 7 -0.00 -0.00 -0.00 -0.01 -0.01 -0.04 0.02 -0.04 0.04 13 7 0.00 -0.00 0.00 -0.01 0.02 0.00 0.05 -0.11 -0.01 14 8 0.00 0.00 0.01 0.01 0.02 -0.02 0.02 0.03 0.01 15 6 -0.00 0.00 -0.00 -0.02 -0.00 0.02 0.06 0.01 -0.02 16 6 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.01 0.08 -0.01 17 6 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.02 0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.03 -0.04 -0.02 -0.00 0.04 19 6 -0.00 0.00 -0.00 0.02 0.01 0.07 0.03 0.01 -0.04 20 6 -0.01 0.00 -0.01 -0.03 0.04 0.00 -0.21 0.05 0.02 21 6 0.00 -0.01 0.02 0.01 -0.03 -0.00 -0.06 -0.11 -0.00 22 6 -0.00 0.00 -0.04 0.01 -0.02 0.00 0.08 -0.05 -0.02 23 6 0.01 -0.02 0.16 -0.00 0.02 -0.01 -0.00 0.07 0.01 24 1 -0.00 0.00 0.00 0.00 0.08 -0.01 -0.03 -0.12 0.01 25 1 -0.00 0.00 0.00 0.03 -0.03 -0.01 -0.10 0.19 0.02 26 1 0.00 0.00 0.00 0.02 -0.00 -0.01 -0.09 0.17 0.03 27 1 -0.00 0.00 0.00 0.04 0.01 -0.02 -0.18 -0.04 0.09 28 1 0.00 0.00 -0.00 0.02 -0.00 -0.01 -0.04 0.08 0.01 29 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.10 0.12 -0.07 30 7 -0.00 -0.01 0.00 0.03 -0.06 -0.00 -0.08 -0.15 -0.02 31 7 -0.01 0.01 -0.02 -0.04 0.07 0.01 -0.14 0.16 0.03 32 8 0.00 -0.00 -0.00 0.02 -0.04 -0.01 0.08 -0.11 -0.02 33 6 0.00 0.00 -0.04 0.04 -0.02 -0.00 0.22 -0.10 -0.03 34 6 -0.01 0.01 -0.09 0.00 -0.00 0.01 0.04 -0.00 -0.00 35 6 -0.00 0.01 -0.04 -0.01 -0.00 0.00 -0.03 0.01 0.01 36 6 -0.01 0.01 -0.06 -0.01 0.02 0.01 -0.06 0.18 0.03 37 1 0.02 -0.02 0.21 -0.00 0.03 -0.01 -0.00 0.23 0.00 38 1 -0.01 0.03 -0.24 -0.02 0.09 0.09 -0.09 0.24 0.09 39 1 0.04 -0.06 0.47 0.00 -0.00 -0.04 0.10 -0.04 -0.04 40 1 0.04 -0.05 0.42 0.06 0.00 -0.04 0.33 -0.03 -0.04 41 1 0.05 -0.08 0.66 -0.01 0.05 -0.05 0.00 0.22 -0.01 46 47 48 A A A Frequencies -- 811.0052 852.2600 866.3862 Red. masses -- 4.6654 1.2845 5.2844 Frc consts -- 1.8079 0.5497 2.3371 IR Inten -- 0.4162 3.0064 53.4391 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.04 -0.02 0.04 -0.01 0.15 0.07 2 6 0.00 -0.00 -0.00 -0.06 -0.03 0.06 0.01 0.09 0.03 3 6 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.06 0.04 4 6 0.00 0.00 0.00 0.03 0.03 -0.05 -0.08 -0.04 -0.06 5 6 0.00 0.00 0.00 0.03 0.03 -0.06 -0.13 -0.03 -0.11 6 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.07 -0.04 0.00 7 1 0.00 -0.00 0.00 0.22 0.22 -0.25 -0.30 0.06 0.15 8 1 -0.00 -0.00 -0.00 0.36 0.29 -0.35 -0.09 -0.02 0.15 9 1 0.00 0.00 0.00 -0.32 -0.25 0.28 0.10 0.10 -0.24 10 1 0.00 -0.00 0.00 -0.32 -0.22 0.29 -0.13 0.20 -0.17 11 1 -0.00 -0.00 0.00 -0.04 -0.04 0.05 -0.02 -0.10 0.10 12 7 -0.00 0.00 -0.00 0.02 -0.01 0.00 0.19 -0.09 0.03 13 7 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.03 -0.08 -0.03 14 8 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.07 0.05 0.01 15 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.08 -0.05 0.02 16 6 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.05 0.12 0.01 17 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.01 18 6 0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.01 -0.09 -0.01 19 6 -0.00 -0.00 0.00 0.02 -0.01 0.00 0.25 -0.07 -0.01 20 6 -0.01 0.03 -0.25 -0.00 -0.01 -0.00 -0.02 -0.04 -0.00 21 6 0.03 -0.05 0.39 -0.01 -0.00 0.00 -0.06 -0.02 0.00 22 6 -0.02 0.04 -0.27 -0.00 0.00 0.00 -0.04 0.06 0.01 23 6 0.01 -0.01 0.11 0.00 0.00 0.00 0.02 0.03 0.00 24 1 0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.01 0.33 -0.00 25 1 0.00 0.01 0.00 0.00 0.00 -0.00 0.04 0.03 -0.01 26 1 0.00 -0.02 0.00 -0.00 0.01 -0.00 0.03 0.09 -0.03 27 1 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.11 -0.05 0.09 28 1 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.08 0.09 -0.02 29 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.06 0.07 -0.00 30 7 0.00 -0.00 0.04 -0.01 0.02 0.00 -0.12 0.13 0.02 31 7 0.01 -0.01 0.03 0.01 -0.01 -0.00 0.15 -0.06 -0.02 32 8 -0.01 0.01 -0.08 -0.00 0.00 0.00 0.00 -0.00 -0.00 33 6 -0.00 -0.00 0.03 -0.00 0.00 0.00 -0.06 0.09 0.02 34 6 -0.00 0.00 -0.02 0.01 0.00 -0.00 0.11 0.02 -0.01 35 6 0.01 -0.01 0.10 -0.00 -0.01 -0.00 -0.04 -0.12 -0.01 36 6 0.00 -0.01 0.02 -0.00 0.00 0.00 -0.06 0.02 0.01 37 1 -0.05 0.08 -0.63 0.00 0.01 -0.00 0.01 0.07 0.01 38 1 0.01 0.00 -0.02 0.01 -0.01 -0.01 0.23 0.03 -0.05 39 1 -0.03 0.05 -0.37 -0.01 -0.01 -0.00 -0.12 -0.09 -0.00 40 1 0.01 -0.03 0.21 -0.01 -0.00 0.00 -0.19 -0.01 0.01 41 1 -0.02 0.03 -0.29 0.01 0.00 0.00 0.11 0.05 -0.00 49 50 51 A A A Frequencies -- 875.3138 894.8554 921.9844 Red. masses -- 1.4407 4.9061 1.9826 Frc consts -- 0.6504 2.3147 0.9930 IR Inten -- 2.1321 8.8593 0.7659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.06 -0.02 -0.02 0.01 0.03 2 6 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.05 0.05 -0.03 3 6 0.00 0.00 -0.00 -0.01 0.03 -0.03 -0.00 -0.02 0.01 4 6 0.00 0.00 0.00 0.04 0.03 0.02 0.04 0.04 -0.04 5 6 0.00 0.00 0.00 0.05 0.01 0.05 0.00 -0.00 -0.01 6 6 -0.00 0.00 0.00 -0.04 -0.00 0.01 -0.05 -0.05 0.05 7 1 0.00 0.00 -0.00 0.11 -0.01 -0.08 0.07 0.12 -0.12 8 1 0.00 -0.00 -0.00 -0.04 -0.05 0.03 -0.28 -0.19 0.29 9 1 -0.00 -0.00 0.00 -0.07 -0.07 0.14 -0.32 -0.24 0.28 10 1 0.00 -0.00 0.00 0.09 -0.07 0.04 0.00 -0.01 -0.01 11 1 0.00 0.00 -0.00 0.07 0.08 -0.12 0.29 0.21 -0.32 12 7 -0.00 0.00 0.00 -0.11 0.01 -0.01 -0.04 -0.08 -0.01 13 7 0.00 -0.00 0.00 -0.00 -0.02 0.03 0.00 -0.07 0.03 14 8 0.00 -0.00 0.00 0.04 0.01 -0.00 0.04 0.06 -0.00 15 6 0.00 0.00 -0.00 0.02 0.01 -0.01 -0.08 -0.03 0.00 16 6 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.06 0.04 0.01 17 6 0.00 0.00 -0.00 0.04 0.02 -0.01 0.07 0.02 -0.04 18 6 -0.00 0.00 0.00 -0.02 -0.00 0.01 -0.04 -0.03 0.00 19 6 -0.00 0.00 -0.00 -0.10 0.07 0.01 0.00 0.03 0.00 20 6 -0.00 0.00 -0.02 -0.05 0.02 0.01 0.02 0.00 -0.00 21 6 0.00 -0.01 0.04 -0.07 -0.06 -0.01 0.10 0.03 -0.00 22 6 -0.00 0.01 -0.06 -0.07 0.06 0.02 0.02 0.02 0.00 23 6 0.01 -0.01 0.08 0.08 0.05 -0.00 -0.01 -0.01 -0.00 24 1 0.00 -0.00 0.00 0.00 -0.07 0.01 0.01 0.35 0.02 25 1 -0.00 0.00 0.00 -0.02 0.04 0.01 0.11 -0.05 0.00 26 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.10 -0.09 -0.04 27 1 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.04 0.01 0.02 28 1 -0.00 0.00 -0.00 -0.02 0.02 -0.00 0.06 0.09 -0.04 29 1 0.00 0.00 -0.00 0.06 0.04 -0.04 0.12 0.10 -0.06 30 7 0.00 -0.00 0.00 0.03 -0.19 -0.03 0.01 -0.02 -0.00 31 7 0.00 0.00 -0.01 0.22 0.12 0.00 -0.02 0.02 0.00 32 8 -0.00 0.00 -0.01 0.02 -0.05 -0.01 -0.02 -0.00 0.00 33 6 0.00 -0.01 0.07 -0.13 0.16 0.03 -0.01 -0.01 -0.00 34 6 0.01 -0.01 0.07 0.17 0.03 -0.01 -0.06 -0.01 0.00 35 6 -0.00 0.00 -0.03 -0.10 -0.23 -0.02 0.01 0.02 0.00 36 6 -0.01 0.02 -0.13 -0.09 0.01 0.01 0.03 -0.03 -0.01 37 1 0.06 -0.09 0.74 -0.02 0.06 -0.01 0.01 -0.05 -0.01 38 1 0.00 0.01 -0.05 0.43 0.36 -0.04 -0.02 0.03 0.01 39 1 0.01 -0.03 0.21 -0.24 -0.18 -0.01 0.02 0.02 -0.00 40 1 -0.03 0.05 -0.37 -0.35 0.00 0.03 -0.01 0.00 0.00 41 1 -0.03 0.06 -0.47 0.16 0.09 0.02 -0.05 -0.06 -0.01 52 53 54 A A A Frequencies -- 938.2131 962.0877 980.1208 Red. masses -- 2.1224 1.3614 1.3437 Frc consts -- 1.1007 0.7425 0.7605 IR Inten -- 19.0339 0.4422 0.2835 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.06 -0.05 0.06 2 6 -0.05 -0.04 0.07 0.00 0.00 -0.00 0.05 0.03 -0.05 3 6 0.05 0.04 -0.07 -0.00 -0.00 0.00 -0.00 0.01 -0.00 4 6 -0.05 -0.04 0.07 0.00 0.00 -0.00 -0.05 -0.05 0.05 5 6 0.00 -0.00 0.01 0.00 0.00 0.00 0.05 0.04 -0.05 6 6 0.04 0.04 -0.05 -0.00 0.00 0.00 0.00 0.01 -0.01 7 1 -0.07 -0.05 0.06 0.00 -0.00 -0.00 0.35 0.28 -0.35 8 1 0.32 0.25 -0.30 -0.00 -0.00 0.00 -0.24 -0.20 0.24 9 1 0.32 0.26 -0.28 -0.00 -0.00 0.00 0.32 0.24 -0.28 10 1 0.03 0.00 -0.02 -0.00 -0.00 0.00 -0.31 -0.24 0.31 11 1 -0.28 -0.23 0.27 0.00 0.00 -0.00 -0.05 -0.03 0.05 12 7 -0.05 -0.06 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 13 7 0.01 -0.09 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 8 0.04 0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 15 6 -0.06 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.05 0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 17 6 0.07 0.01 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 -0.05 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 19 6 -0.03 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 21 6 0.11 0.03 -0.00 -0.00 0.00 -0.03 -0.01 -0.00 0.00 22 6 0.02 0.03 0.00 0.00 -0.00 0.03 -0.00 -0.00 -0.00 23 6 -0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.00 0.00 0.00 24 1 0.00 0.29 0.02 -0.00 -0.00 -0.00 0.00 0.01 0.00 25 1 0.08 -0.03 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 1 0.08 -0.08 -0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 27 1 -0.08 -0.00 0.04 0.00 0.00 -0.00 -0.01 -0.00 0.00 28 1 0.04 0.09 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 29 1 0.15 0.13 -0.08 -0.00 -0.00 0.00 0.01 0.01 -0.01 30 7 0.01 -0.04 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 31 7 -0.00 0.04 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 8 -0.02 -0.01 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 33 6 -0.02 0.01 0.00 -0.01 0.02 -0.13 0.00 -0.00 -0.00 34 6 -0.05 -0.02 0.00 0.00 -0.01 0.06 0.00 0.00 -0.00 35 6 0.00 0.01 0.00 0.01 -0.01 0.07 0.00 0.00 0.00 36 6 0.03 -0.04 -0.01 -0.00 0.01 -0.06 -0.00 0.00 0.00 37 1 0.01 -0.05 -0.01 0.02 -0.04 0.29 -0.00 0.00 0.00 38 1 0.02 0.07 0.01 -0.00 0.00 -0.03 -0.00 -0.01 0.00 39 1 0.01 0.00 -0.00 -0.03 0.05 -0.41 -0.00 0.00 0.00 40 1 -0.03 0.00 0.01 0.06 -0.10 0.76 0.00 -0.00 -0.00 41 1 -0.05 -0.06 -0.00 -0.03 0.04 -0.34 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 991.8137 993.9636 1005.4952 Red. masses -- 3.4290 1.2801 1.2622 Frc consts -- 1.9874 0.7451 0.7519 IR Inten -- 161.9809 0.3935 0.2541 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.02 -0.00 0.00 0.00 -0.05 -0.03 0.05 2 6 0.00 0.01 -0.02 0.00 0.00 -0.00 0.01 0.01 -0.02 3 6 0.01 -0.03 0.03 0.00 -0.00 0.00 0.01 -0.00 -0.00 4 6 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.02 0.03 -0.02 5 6 -0.02 0.00 -0.04 -0.00 -0.00 -0.00 -0.05 -0.04 0.05 6 6 0.00 -0.00 0.01 0.00 -0.00 0.00 0.06 0.04 -0.06 7 1 0.01 0.02 0.01 0.00 0.00 0.00 0.29 0.25 -0.30 8 1 -0.06 -0.03 0.04 -0.00 -0.00 0.00 -0.13 -0.10 0.12 9 1 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.19 -0.13 0.17 10 1 -0.07 0.00 0.00 -0.00 0.00 -0.00 0.33 0.25 -0.33 11 1 0.04 0.04 -0.00 0.00 0.00 0.00 -0.35 -0.30 0.36 12 7 0.08 0.04 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 13 7 -0.00 0.04 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 14 8 -0.03 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.05 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 0.11 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 -0.03 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 18 6 -0.09 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 19 6 0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.09 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 0.27 0.06 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 22 6 0.05 0.11 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 23 6 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 24 1 -0.01 -0.57 -0.02 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 25 1 -0.24 0.22 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 1 -0.22 0.28 0.10 -0.00 0.01 0.00 -0.00 0.00 0.00 27 1 0.09 0.03 -0.07 0.00 0.00 -0.00 0.01 0.00 -0.01 28 1 -0.08 -0.10 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 29 1 -0.08 -0.10 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.00 30 7 -0.13 -0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 31 7 0.03 0.07 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 32 8 -0.05 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 33 6 -0.05 0.04 0.01 -0.00 0.01 -0.04 -0.00 0.00 0.00 34 6 -0.14 -0.04 0.00 0.00 -0.01 0.08 -0.00 -0.00 0.00 35 6 -0.00 -0.02 0.00 -0.01 0.01 -0.11 0.00 -0.00 -0.00 36 6 0.07 -0.07 -0.02 0.01 -0.01 0.06 0.00 -0.00 -0.00 37 1 0.07 -0.07 0.00 -0.02 0.04 -0.36 0.00 -0.00 -0.00 38 1 0.18 0.27 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 39 1 0.05 -0.05 -0.05 0.06 -0.09 0.70 0.00 -0.00 -0.00 40 1 -0.09 0.03 -0.01 0.02 -0.04 0.30 -0.00 0.00 -0.00 41 1 -0.13 -0.11 0.02 -0.04 0.06 -0.50 -0.00 -0.00 0.00 58 59 60 A A A Frequencies -- 1016.0298 1041.2028 1043.0012 Red. masses -- 6.1550 2.0042 3.2212 Frc consts -- 3.7436 1.2802 2.0646 IR Inten -- 2.2405 5.9148 21.4079 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.04 0.00 0.01 0.01 0.02 0.18 0.15 2 6 -0.24 -0.08 -0.31 0.00 -0.00 0.00 0.03 -0.06 -0.00 3 6 0.02 -0.02 0.00 0.00 -0.00 0.00 0.09 -0.07 0.00 4 6 -0.03 0.32 0.24 0.00 -0.00 0.00 0.04 -0.01 0.05 5 6 -0.03 -0.01 -0.06 -0.01 -0.00 -0.01 -0.10 -0.08 -0.17 6 6 0.27 -0.24 0.08 -0.01 0.00 -0.00 -0.10 0.08 -0.03 7 1 0.02 0.02 0.07 0.01 0.01 0.01 0.21 0.11 0.30 8 1 -0.20 -0.13 -0.35 0.01 -0.01 -0.00 0.19 -0.28 -0.08 9 1 0.05 0.33 0.27 0.01 -0.00 0.01 0.24 -0.06 0.16 10 1 -0.04 -0.08 -0.01 0.00 -0.02 -0.01 0.04 -0.36 -0.24 11 1 0.31 -0.23 0.05 -0.01 0.01 -0.00 -0.13 0.07 -0.08 12 7 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.13 -0.01 13 7 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.04 0.05 0.02 14 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.02 -0.00 15 6 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.01 0.06 -0.03 16 6 -0.00 -0.01 0.00 0.02 0.01 -0.01 -0.00 -0.06 0.04 17 6 0.01 0.00 -0.00 0.01 0.01 -0.00 -0.01 0.06 -0.00 18 6 0.00 0.01 -0.00 -0.02 -0.01 -0.00 0.01 0.13 0.02 19 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.01 -0.00 20 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 21 6 -0.01 -0.00 0.00 0.05 0.01 -0.00 -0.02 -0.01 0.00 22 6 -0.00 -0.00 -0.00 -0.01 0.03 0.00 -0.00 -0.01 -0.00 23 6 0.00 -0.00 -0.00 0.00 -0.03 -0.00 0.01 0.00 -0.00 24 1 0.00 0.00 -0.00 0.00 -0.08 0.01 -0.02 -0.01 -0.08 25 1 0.00 -0.01 -0.00 -0.04 0.06 0.00 0.05 -0.27 -0.05 26 1 0.00 -0.01 -0.00 -0.04 0.03 0.02 0.04 0.03 -0.06 27 1 0.01 0.01 -0.01 0.03 0.01 -0.02 0.24 0.08 -0.12 28 1 0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.06 -0.09 -0.01 29 1 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.14 -0.14 0.07 30 7 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.03 -0.04 -0.01 31 7 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 0.01 0.00 32 8 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 33 6 0.00 -0.00 -0.00 -0.02 -0.11 -0.01 -0.00 0.01 0.00 34 6 0.00 0.00 -0.00 0.16 -0.03 -0.02 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.02 0.18 0.02 -0.00 -0.01 -0.00 36 6 -0.00 0.00 0.00 -0.11 -0.00 0.01 -0.00 0.01 0.00 37 1 -0.01 -0.00 0.00 -0.50 -0.29 -0.00 0.01 0.01 0.00 38 1 -0.00 -0.00 -0.00 0.05 0.07 0.00 -0.01 0.00 0.00 39 1 -0.00 0.00 0.00 -0.14 0.25 0.05 0.00 -0.02 -0.00 40 1 -0.00 -0.00 -0.00 -0.43 -0.43 -0.02 0.02 0.02 0.00 41 1 0.01 0.00 -0.00 0.21 -0.22 -0.04 -0.00 0.02 0.00 61 62 63 A A A Frequencies -- 1056.7526 1067.4548 1080.5566 Red. masses -- 1.7213 2.0395 2.3876 Frc consts -- 1.1326 1.3692 1.6425 IR Inten -- 4.2606 21.3548 17.4930 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.04 0.04 -0.01 0.03 0.01 -0.02 -0.00 2 6 0.00 -0.03 -0.02 -0.01 -0.04 -0.04 -0.01 0.00 -0.02 3 6 -0.02 0.02 0.00 -0.08 0.06 -0.00 -0.02 0.01 0.02 4 6 0.03 0.00 0.02 0.04 0.01 0.03 0.01 -0.01 -0.01 5 6 -0.02 -0.03 -0.05 -0.00 -0.04 -0.03 -0.01 -0.00 -0.01 6 6 -0.04 0.04 -0.01 -0.05 0.06 -0.01 -0.00 0.01 0.01 7 1 0.17 -0.02 0.14 0.25 -0.09 0.18 0.07 -0.04 0.03 8 1 0.07 -0.17 -0.06 0.09 -0.24 -0.09 -0.04 0.00 -0.00 9 1 0.15 -0.07 0.14 0.23 -0.11 0.24 0.05 -0.06 0.07 10 1 0.06 -0.16 -0.09 0.11 -0.22 -0.09 -0.01 0.01 -0.01 11 1 -0.04 0.06 0.01 -0.04 0.10 0.04 0.02 0.06 0.07 12 7 0.00 0.06 0.00 -0.01 0.13 0.01 0.03 0.07 -0.00 13 7 0.00 -0.02 -0.02 0.05 -0.03 -0.01 0.10 0.03 -0.04 14 8 0.00 0.02 0.00 -0.01 0.01 0.00 -0.03 -0.08 -0.00 15 6 0.01 -0.05 0.12 0.00 -0.05 -0.09 0.05 0.08 0.02 16 6 -0.01 0.04 -0.14 0.01 0.05 0.09 -0.12 -0.08 -0.02 17 6 0.01 -0.01 0.00 0.01 -0.06 0.01 -0.06 -0.10 0.01 18 6 -0.01 -0.07 -0.03 -0.01 -0.12 0.00 0.04 0.16 0.00 19 6 -0.02 0.01 0.00 0.01 0.00 0.01 0.02 -0.03 -0.00 20 6 0.01 0.01 0.00 0.00 -0.01 -0.00 -0.05 -0.04 -0.00 21 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.05 0.01 -0.00 22 6 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.01 0.05 0.01 23 6 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 24 1 0.06 -0.05 0.29 -0.04 0.09 -0.19 0.02 0.45 0.09 25 1 -0.04 0.63 0.16 -0.02 -0.31 -0.10 0.27 -0.15 0.05 26 1 -0.01 -0.45 0.17 -0.04 0.44 -0.10 0.25 -0.45 -0.08 27 1 -0.05 -0.01 0.01 -0.27 -0.08 0.13 -0.30 -0.15 0.22 28 1 -0.04 0.00 0.01 -0.10 0.10 0.02 0.06 0.17 -0.02 29 1 0.04 0.02 -0.04 0.16 0.16 -0.09 0.07 0.15 0.05 30 7 0.01 0.02 0.00 -0.01 0.03 0.00 -0.06 -0.05 0.00 31 7 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.01 0.04 0.00 32 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 33 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 34 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 35 6 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.01 0.02 0.00 36 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.00 37 1 0.02 0.02 0.00 0.01 0.00 -0.00 -0.03 -0.05 -0.00 38 1 -0.02 -0.04 -0.00 0.00 -0.01 -0.00 0.11 0.17 0.01 39 1 0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.03 0.02 0.01 40 1 0.03 0.03 0.00 0.00 -0.00 -0.00 -0.08 -0.07 -0.00 41 1 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 64 65 66 A A A Frequencies -- 1104.3497 1119.0883 1124.2901 Red. masses -- 1.6338 1.9171 1.9146 Frc consts -- 1.1740 1.4146 1.4259 IR Inten -- 25.9390 144.8013 27.9296 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.03 0.00 -0.01 -0.00 0.02 -0.04 -0.01 2 6 -0.08 0.04 -0.05 -0.01 0.01 -0.01 -0.03 0.02 -0.02 3 6 0.05 0.00 0.04 0.00 0.01 -0.00 -0.03 0.04 -0.01 4 6 0.06 -0.09 -0.02 0.01 -0.01 0.00 0.03 -0.02 0.00 5 6 -0.07 0.01 -0.06 -0.01 -0.00 -0.01 -0.00 -0.01 -0.01 6 6 0.03 0.04 0.07 0.00 0.01 0.01 -0.00 0.02 0.02 7 1 0.17 -0.11 0.08 0.03 -0.02 0.02 0.12 -0.08 0.06 8 1 -0.31 0.44 0.05 -0.04 0.06 0.00 -0.07 0.10 -0.01 9 1 0.31 -0.20 0.18 0.06 -0.03 0.04 0.19 -0.10 0.14 10 1 -0.20 0.24 -0.02 -0.02 0.02 -0.00 -0.01 0.02 -0.01 11 1 0.17 0.29 0.40 0.02 0.04 0.05 0.05 0.11 0.13 12 7 0.03 -0.01 -0.01 -0.01 -0.01 -0.00 -0.07 -0.02 -0.02 13 7 -0.01 -0.01 -0.01 -0.01 -0.00 0.02 -0.05 -0.01 0.08 14 8 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 15 6 0.01 -0.02 -0.01 -0.02 0.00 0.00 -0.08 0.05 0.02 16 6 -0.01 0.01 0.01 0.02 -0.00 -0.00 0.06 -0.03 -0.02 17 6 0.01 0.02 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.12 18 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.06 0.01 19 6 -0.07 0.02 0.00 0.01 -0.00 -0.00 0.13 -0.04 -0.01 20 6 0.01 0.01 0.00 0.03 -0.03 -0.01 0.02 -0.01 -0.00 21 6 -0.00 -0.00 0.00 -0.07 -0.03 0.00 0.01 0.01 0.00 22 6 0.00 -0.01 -0.00 -0.03 0.11 0.02 -0.00 -0.04 -0.00 23 6 0.01 -0.00 -0.00 -0.03 0.06 0.01 -0.01 -0.01 -0.00 24 1 -0.01 0.08 -0.01 0.00 -0.08 -0.00 0.01 -0.32 0.00 25 1 0.03 -0.03 -0.00 -0.04 0.03 -0.00 -0.13 0.07 -0.01 26 1 0.02 0.01 -0.02 -0.03 0.03 0.02 -0.10 0.04 0.07 27 1 0.09 0.06 -0.11 0.02 -0.01 0.04 -0.13 -0.14 0.29 28 1 -0.12 -0.10 0.04 0.12 0.05 -0.04 0.50 0.32 -0.19 29 1 -0.00 -0.04 -0.07 -0.04 -0.01 0.07 -0.04 0.07 0.27 30 7 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 31 7 -0.00 -0.00 0.00 0.03 0.02 -0.00 -0.01 0.01 0.00 32 8 0.00 0.00 0.00 0.01 -0.03 -0.00 -0.00 0.01 0.00 33 6 -0.01 0.01 0.00 0.05 -0.13 -0.02 -0.00 0.02 0.00 34 6 0.01 -0.00 -0.00 -0.04 0.07 0.01 0.01 -0.02 -0.00 35 6 0.00 -0.01 -0.00 -0.04 0.02 0.01 0.01 0.00 -0.00 36 6 -0.01 0.01 0.00 0.12 -0.10 -0.02 -0.02 0.02 0.00 37 1 -0.02 -0.00 0.00 0.29 0.02 -0.02 -0.04 0.01 0.00 38 1 -0.03 -0.04 -0.00 0.02 -0.01 -0.00 0.01 0.03 0.01 39 1 0.02 -0.01 -0.00 -0.35 0.14 0.04 0.05 -0.01 -0.01 40 1 0.01 0.02 0.00 -0.28 -0.40 -0.03 0.10 0.10 0.00 41 1 0.01 -0.03 -0.00 -0.12 0.61 0.09 0.03 -0.14 -0.02 67 68 69 A A A Frequencies -- 1159.4031 1169.1331 1182.7065 Red. masses -- 1.9430 1.5125 1.2002 Frc consts -- 1.5388 1.2180 0.9892 IR Inten -- 510.6954 185.0824 16.5654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 -0.01 -0.00 -0.03 0.02 -0.02 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 3 6 0.02 -0.01 0.00 -0.02 0.02 -0.01 0.03 -0.03 0.01 4 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 5 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 -0.04 -0.02 6 6 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.02 0.03 0.05 7 1 -0.03 0.02 -0.01 0.01 -0.01 0.00 -0.35 0.14 -0.23 8 1 -0.01 0.01 0.01 0.01 -0.02 -0.01 0.05 -0.09 -0.02 9 1 -0.05 0.04 -0.06 0.07 -0.02 0.05 -0.23 0.08 -0.18 10 1 -0.01 0.00 -0.00 -0.00 0.01 0.01 0.21 -0.41 -0.11 11 1 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.20 0.36 0.48 12 7 0.05 0.01 0.01 -0.02 -0.02 0.00 0.03 0.03 -0.00 13 7 0.10 0.02 0.03 0.02 0.01 0.01 -0.01 -0.00 0.01 14 8 0.02 0.01 0.00 0.01 0.02 0.00 -0.00 -0.01 -0.00 15 6 0.05 -0.09 -0.02 0.04 -0.01 -0.01 -0.03 0.01 0.00 16 6 -0.02 0.05 0.01 -0.02 0.01 0.00 0.01 -0.01 -0.00 17 6 -0.12 0.01 -0.07 -0.04 0.02 -0.02 0.02 -0.02 -0.01 18 6 -0.02 -0.07 -0.01 0.02 -0.02 -0.00 -0.03 0.01 0.00 19 6 -0.13 0.04 0.01 0.00 -0.01 -0.00 -0.03 0.01 0.00 20 6 0.03 -0.04 -0.01 -0.06 0.07 0.01 0.02 0.00 -0.00 21 6 0.00 0.01 0.00 -0.01 -0.02 -0.00 -0.01 -0.00 0.00 22 6 -0.01 -0.03 -0.00 0.04 0.08 0.01 -0.00 -0.01 -0.00 23 6 -0.02 0.00 0.00 0.06 -0.00 -0.00 0.01 0.00 0.00 24 1 -0.00 0.16 -0.01 -0.00 0.06 0.00 0.00 -0.04 -0.01 25 1 0.02 0.04 0.01 0.03 -0.01 0.01 -0.03 0.00 -0.01 26 1 0.01 0.09 -0.03 0.03 -0.01 -0.02 -0.02 0.02 0.01 27 1 0.16 -0.10 0.22 0.08 -0.02 0.05 -0.10 -0.04 0.06 28 1 0.54 0.08 -0.16 0.16 0.01 -0.05 0.01 0.07 -0.01 29 1 -0.39 -0.21 0.45 -0.14 -0.08 0.15 0.07 0.07 -0.02 30 7 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.02 -0.01 -0.00 31 7 0.01 0.04 0.00 -0.02 -0.06 -0.01 -0.00 0.01 0.00 32 8 -0.00 0.01 0.00 0.01 -0.02 -0.00 0.00 0.00 0.00 33 6 0.01 -0.00 -0.00 -0.01 0.03 0.00 -0.01 -0.00 0.00 34 6 0.01 -0.01 -0.00 -0.04 0.03 0.01 0.00 0.01 0.00 35 6 -0.02 0.01 0.00 0.06 -0.04 -0.01 0.01 -0.01 -0.00 36 6 0.00 0.00 0.00 -0.03 -0.02 -0.00 -0.01 -0.00 0.00 37 1 0.06 0.05 0.00 -0.36 -0.28 -0.01 -0.07 -0.05 -0.00 38 1 -0.01 0.01 0.00 -0.06 -0.10 -0.01 -0.05 -0.05 0.00 39 1 -0.15 0.06 0.02 0.60 -0.25 -0.08 0.09 -0.04 -0.01 40 1 0.09 0.06 0.00 -0.23 -0.14 0.00 -0.02 -0.02 0.00 41 1 0.03 -0.13 -0.02 -0.10 0.35 0.05 -0.01 0.09 0.01 70 71 72 A A A Frequencies -- 1185.3080 1198.9187 1213.0896 Red. masses -- 1.8187 1.2144 2.6776 Frc consts -- 1.5055 1.0284 2.3216 IR Inten -- 83.8920 16.8142 480.4640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.04 -0.04 0.02 -0.03 -0.01 0.02 0.00 2 6 -0.01 0.00 -0.01 0.03 -0.04 -0.01 0.01 -0.01 0.00 3 6 -0.09 0.07 -0.04 0.02 -0.01 0.01 0.05 -0.04 0.02 4 6 0.02 0.00 0.02 0.04 -0.02 0.02 0.01 -0.01 0.00 5 6 0.03 -0.01 0.03 -0.03 0.05 0.01 -0.02 0.00 -0.01 6 6 0.00 0.03 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 -0.26 0.05 -0.20 -0.39 0.14 -0.27 -0.08 0.05 -0.04 8 1 0.14 -0.25 -0.09 0.23 -0.41 -0.10 -0.00 0.01 0.01 9 1 0.23 -0.08 0.18 0.33 -0.14 0.26 -0.03 0.01 -0.04 10 1 0.11 -0.15 -0.01 -0.25 0.45 0.10 -0.06 0.08 0.01 11 1 0.13 0.25 0.32 -0.01 -0.01 -0.02 -0.00 -0.01 -0.01 12 7 -0.07 -0.08 0.01 0.03 0.02 -0.00 0.00 0.02 -0.01 13 7 0.02 -0.01 -0.01 -0.01 -0.00 0.00 -0.01 0.04 0.03 14 8 0.00 0.02 0.00 -0.00 -0.01 -0.00 0.01 0.02 0.00 15 6 0.07 -0.01 -0.00 -0.02 0.00 0.00 0.00 0.03 -0.00 16 6 -0.03 0.01 0.00 0.01 -0.00 -0.00 0.01 -0.01 0.00 17 6 -0.03 0.07 0.03 0.01 -0.02 -0.01 0.01 -0.05 -0.04 18 6 0.07 -0.01 -0.01 -0.02 0.01 0.00 -0.00 -0.03 -0.00 19 6 0.09 -0.02 -0.01 -0.03 0.01 0.00 -0.05 -0.00 0.00 20 6 -0.06 0.00 0.01 0.03 -0.01 -0.00 -0.13 0.21 0.04 21 6 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.00 22 6 0.01 0.03 0.00 -0.01 -0.03 -0.00 0.07 0.10 0.01 23 6 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.11 -0.01 -0.01 24 1 -0.01 0.11 0.02 0.00 -0.03 -0.00 -0.00 -0.04 -0.01 25 1 0.07 -0.01 0.02 -0.02 0.00 -0.00 0.00 -0.03 -0.01 26 1 0.06 -0.05 -0.04 -0.02 0.01 0.01 0.01 -0.02 0.01 27 1 0.28 0.11 -0.16 -0.06 -0.02 0.03 -0.20 -0.10 0.16 28 1 -0.01 -0.20 0.03 0.00 0.05 -0.01 0.07 0.17 -0.05 29 1 -0.19 -0.19 0.05 0.05 0.05 -0.01 0.08 0.12 0.05 30 7 -0.04 0.02 0.01 0.01 -0.01 -0.00 0.06 -0.01 -0.00 31 7 0.01 -0.03 -0.00 -0.00 0.02 0.00 -0.02 -0.16 -0.02 32 8 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.02 -0.04 -0.01 33 6 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.03 0.00 34 6 -0.01 -0.03 -0.00 0.01 0.01 0.00 -0.03 -0.04 -0.00 35 6 -0.02 0.02 0.00 0.00 -0.01 -0.00 -0.05 0.00 0.00 36 6 0.01 0.00 -0.00 -0.00 0.00 0.00 0.03 0.01 -0.00 37 1 0.15 0.11 0.00 -0.02 -0.01 0.00 0.29 0.20 0.00 38 1 0.12 0.11 -0.00 -0.04 -0.03 0.00 -0.12 -0.27 -0.04 39 1 -0.20 0.09 0.03 0.04 -0.02 -0.01 -0.48 0.16 0.06 40 1 0.05 0.03 -0.00 -0.02 -0.01 -0.00 -0.15 -0.08 0.00 41 1 0.02 -0.22 -0.03 -0.00 0.08 0.01 0.03 -0.44 -0.06 73 74 75 A A A Frequencies -- 1214.1562 1252.8398 1283.3552 Red. masses -- 2.2401 4.2166 2.5434 Frc consts -- 1.9456 3.8994 2.4681 IR Inten -- 145.3224 4.5773 113.3374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 -0.01 0.03 0.02 0.01 -0.02 -0.00 2 6 0.00 -0.01 -0.00 0.01 -0.00 0.02 -0.01 0.02 0.01 3 6 0.01 -0.01 0.01 0.07 -0.10 -0.05 -0.06 0.03 -0.04 4 6 0.00 -0.00 0.00 0.03 -0.01 0.03 -0.00 0.01 0.00 5 6 -0.01 0.00 -0.00 -0.03 0.01 -0.01 0.01 0.01 0.02 6 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 1 -0.04 0.02 -0.02 -0.17 0.10 -0.09 0.03 -0.02 0.01 8 1 0.01 -0.02 -0.00 -0.11 0.27 0.07 -0.01 0.02 0.00 9 1 0.01 -0.01 0.00 0.10 -0.01 0.04 0.11 -0.03 0.09 10 1 -0.03 0.05 0.01 -0.04 0.03 -0.01 0.07 -0.10 -0.01 11 1 -0.00 -0.00 -0.00 0.03 0.04 0.05 0.01 0.01 0.02 12 7 0.00 0.01 -0.00 -0.18 -0.15 -0.02 0.00 -0.11 0.00 13 7 -0.01 -0.00 -0.00 0.10 0.29 -0.02 0.09 0.10 -0.04 14 8 0.00 -0.00 -0.00 0.03 0.05 0.00 0.01 0.03 0.00 15 6 -0.02 0.00 0.00 0.02 0.01 0.02 -0.03 -0.03 0.01 16 6 0.01 -0.00 -0.00 0.03 -0.00 -0.01 0.02 0.00 -0.01 17 6 0.01 -0.00 0.00 -0.03 -0.13 0.04 -0.03 -0.04 0.04 18 6 0.01 -0.00 -0.00 0.05 -0.18 -0.02 -0.07 0.02 0.01 19 6 -0.01 0.01 0.00 -0.02 0.03 -0.01 0.03 -0.04 -0.01 20 6 0.05 -0.03 -0.01 -0.03 -0.04 -0.00 0.08 -0.05 -0.01 21 6 -0.13 -0.04 0.00 0.02 0.01 0.00 -0.00 0.00 0.00 22 6 -0.01 0.21 0.03 -0.03 -0.01 0.00 0.03 -0.03 -0.01 23 6 -0.04 0.08 0.01 -0.11 -0.03 0.00 0.18 0.08 -0.00 24 1 0.00 -0.03 -0.00 0.02 -0.12 0.01 0.01 -0.02 0.00 25 1 -0.02 0.01 -0.00 -0.03 0.03 -0.01 -0.05 0.05 0.00 26 1 -0.02 0.01 0.01 -0.03 0.01 0.04 -0.05 0.04 0.03 27 1 -0.02 0.00 -0.01 -0.33 -0.11 0.08 -0.03 -0.01 -0.04 28 1 -0.02 0.01 0.01 -0.18 0.24 0.05 -0.09 0.02 0.04 29 1 0.03 0.02 -0.03 0.22 0.27 -0.05 0.05 0.06 -0.05 30 7 0.00 -0.00 -0.00 -0.02 0.05 0.01 -0.05 -0.02 0.00 31 7 0.04 0.04 0.00 0.04 -0.01 -0.00 -0.07 0.07 0.01 32 8 0.02 -0.05 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.00 33 6 0.09 0.01 -0.01 0.02 -0.02 -0.00 -0.04 0.03 0.01 34 6 -0.05 -0.07 -0.01 0.00 0.01 0.00 0.01 -0.01 -0.00 35 6 0.02 0.01 0.00 0.03 0.03 0.00 -0.05 -0.06 -0.00 36 6 -0.00 -0.10 -0.01 -0.02 -0.01 0.00 0.06 0.02 -0.00 37 1 -0.38 -0.40 -0.02 0.06 0.07 0.00 -0.29 -0.26 -0.01 38 1 0.02 -0.01 0.00 0.27 0.27 0.00 -0.52 -0.49 -0.00 39 1 -0.03 0.03 0.01 0.21 -0.04 -0.02 -0.35 0.05 0.03 40 1 0.49 0.32 0.00 0.09 0.03 -0.00 -0.08 -0.00 0.01 41 1 0.02 -0.47 -0.06 -0.01 0.11 0.01 0.01 -0.03 -0.00 76 77 78 A A A Frequencies -- 1322.3991 1335.9487 1341.2422 Red. masses -- 3.1423 2.9979 2.6229 Frc consts -- 3.2376 3.1524 2.7800 IR Inten -- 206.0069 567.4983 14.9240 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.00 -0.03 -0.03 -0.11 0.01 -0.09 2 6 -0.01 0.01 -0.00 -0.03 0.03 -0.00 0.00 -0.05 -0.03 3 6 -0.05 0.05 -0.00 -0.09 0.10 -0.01 0.06 0.17 0.17 4 6 -0.02 0.01 -0.01 -0.03 0.01 -0.02 -0.06 -0.00 -0.05 5 6 0.01 -0.00 0.01 0.02 -0.00 0.02 0.06 -0.12 -0.04 6 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 0.04 0.05 7 1 0.08 -0.05 0.04 0.16 -0.09 0.09 0.39 -0.17 0.25 8 1 0.03 -0.08 -0.02 0.08 -0.19 -0.05 0.21 -0.42 -0.14 9 1 0.03 -0.01 0.02 0.04 -0.02 0.04 -0.30 0.10 -0.24 10 1 0.04 -0.04 0.00 0.06 -0.06 0.01 -0.21 0.34 0.08 11 1 0.00 0.00 0.01 0.02 0.01 0.03 0.04 0.06 0.08 12 7 0.06 -0.05 0.00 0.13 -0.13 0.01 0.00 -0.09 -0.01 13 7 0.03 0.02 -0.01 0.08 0.07 -0.03 -0.04 0.04 0.02 14 8 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.02 0.03 -0.00 15 6 0.00 -0.00 0.00 -0.09 -0.04 0.01 0.03 0.03 0.00 16 6 -0.00 0.00 -0.00 0.03 0.00 -0.01 -0.00 0.01 0.00 17 6 -0.01 -0.01 0.00 -0.03 -0.04 0.03 0.01 -0.02 -0.01 18 6 -0.09 0.04 0.01 -0.13 0.09 0.02 0.06 -0.05 -0.01 19 6 0.00 -0.03 -0.00 -0.04 -0.01 0.00 -0.04 -0.00 -0.00 20 6 -0.09 0.16 0.03 0.05 0.04 0.00 -0.01 -0.04 -0.00 21 6 0.11 0.02 -0.01 -0.08 -0.02 0.00 0.01 0.01 -0.00 22 6 -0.09 -0.07 -0.00 0.09 0.03 -0.00 -0.02 0.00 0.00 23 6 -0.10 0.15 0.03 -0.09 -0.06 -0.00 0.02 -0.01 -0.00 24 1 -0.00 -0.00 0.00 0.02 -0.01 -0.01 -0.01 -0.07 0.01 25 1 0.01 -0.00 0.00 -0.11 0.06 -0.01 0.04 -0.06 -0.02 26 1 0.01 -0.01 -0.00 -0.09 0.06 0.06 0.04 -0.06 0.00 27 1 -0.01 -0.02 0.02 0.01 -0.00 -0.06 -0.05 -0.02 0.01 28 1 -0.01 0.01 0.00 -0.03 0.04 0.03 -0.01 0.08 -0.01 29 1 0.00 0.02 0.01 0.06 0.07 -0.06 0.05 0.06 0.02 30 7 0.03 -0.05 -0.01 0.07 -0.04 -0.01 -0.03 0.02 0.00 31 7 0.11 -0.09 -0.02 0.05 0.01 -0.00 -0.01 0.01 0.00 32 8 -0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 33 6 -0.08 -0.14 -0.01 0.04 0.02 -0.00 0.00 0.01 0.00 34 6 0.04 0.07 0.01 -0.04 0.04 0.01 0.01 -0.02 -0.00 35 6 0.12 -0.02 -0.01 0.02 0.04 0.00 -0.02 -0.00 0.00 36 6 -0.05 -0.06 -0.00 -0.08 -0.06 -0.00 0.03 0.02 0.00 37 1 -0.16 -0.14 -0.01 0.39 0.32 0.01 -0.07 -0.06 -0.00 38 1 0.01 -0.23 -0.05 0.06 0.04 -0.00 -0.00 0.02 0.00 39 1 -0.24 0.12 0.03 0.37 -0.09 -0.04 -0.04 0.01 0.00 40 1 0.59 0.37 0.00 -0.27 -0.22 -0.01 0.02 0.02 0.00 41 1 0.00 0.34 0.04 0.03 -0.37 -0.05 -0.01 0.07 0.01 79 80 81 A A A Frequencies -- 1359.6523 1362.8869 1379.2632 Red. masses -- 2.4233 4.0178 3.1372 Frc consts -- 2.6394 4.3970 3.5163 IR Inten -- 8.2150 169.7541 47.3064 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.04 -0.00 0.01 0.01 0.05 -0.03 0.02 2 6 -0.10 0.16 0.02 -0.01 0.02 0.00 -0.02 0.04 0.00 3 6 -0.03 -0.02 -0.03 0.07 -0.03 0.03 -0.10 0.02 -0.06 4 6 0.14 -0.06 0.09 0.06 -0.03 0.03 -0.02 0.01 -0.01 5 6 -0.05 0.08 0.01 -0.01 -0.01 -0.02 -0.01 0.06 0.04 6 6 -0.05 -0.10 -0.13 -0.02 -0.02 -0.03 0.00 -0.01 -0.01 7 1 0.19 -0.08 0.12 0.07 -0.01 0.05 -0.07 0.01 -0.07 8 1 0.23 -0.47 -0.12 0.07 -0.13 -0.04 -0.03 0.02 0.01 9 1 -0.42 0.13 -0.31 -0.25 0.09 -0.20 0.19 -0.07 0.14 10 1 -0.11 0.19 0.03 -0.15 0.22 0.03 0.18 -0.27 -0.04 11 1 0.12 0.23 0.31 0.04 0.10 0.12 -0.03 -0.08 -0.09 12 7 0.01 -0.02 -0.01 -0.12 0.06 -0.01 0.19 -0.08 0.01 13 7 -0.00 0.01 -0.00 -0.01 -0.02 0.00 -0.13 0.00 0.04 14 8 0.00 0.00 -0.00 -0.00 0.01 0.00 0.02 0.01 -0.00 15 6 -0.01 0.01 0.00 0.05 0.01 -0.01 0.03 0.12 0.01 16 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.02 0.06 0.00 17 6 -0.00 -0.00 0.00 0.00 0.02 -0.00 0.04 -0.02 -0.05 18 6 0.01 -0.00 -0.00 0.05 -0.04 -0.01 0.14 -0.10 -0.02 19 6 -0.02 -0.00 0.00 0.06 -0.01 -0.01 -0.15 0.03 0.01 20 6 -0.01 0.00 0.00 0.01 -0.05 -0.01 -0.03 -0.06 -0.01 21 6 0.01 0.01 -0.00 -0.03 -0.02 -0.00 0.01 0.00 -0.00 22 6 -0.04 0.01 0.00 0.23 -0.07 -0.03 0.04 -0.02 -0.01 23 6 0.01 -0.03 -0.00 -0.01 0.17 0.02 0.00 0.04 0.00 24 1 -0.00 -0.03 -0.00 -0.00 0.03 0.01 -0.10 -0.41 0.02 25 1 -0.00 -0.02 -0.01 0.05 0.01 0.02 0.15 -0.37 -0.16 26 1 0.00 -0.02 0.01 0.04 0.01 -0.04 0.20 -0.38 0.08 27 1 0.00 -0.00 -0.01 0.01 0.01 0.01 -0.08 -0.04 0.05 28 1 0.01 0.01 -0.00 0.00 -0.05 0.00 -0.01 0.15 -0.04 29 1 0.02 0.02 -0.01 -0.04 -0.04 0.01 0.08 0.10 0.07 30 7 0.01 0.00 0.00 -0.07 -0.00 0.01 -0.07 0.03 0.01 31 7 -0.00 -0.01 -0.00 0.00 0.06 0.01 0.00 0.03 0.00 32 8 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.00 0.01 0.00 33 6 0.01 0.01 0.00 -0.09 -0.08 -0.00 -0.02 -0.02 -0.00 34 6 0.01 -0.04 -0.01 -0.06 0.22 0.03 -0.01 0.04 0.01 35 6 -0.03 0.01 0.00 0.14 -0.07 -0.02 0.03 -0.02 -0.00 36 6 0.03 0.02 0.00 -0.15 -0.12 -0.00 -0.02 -0.02 -0.00 37 1 -0.05 -0.04 -0.00 0.20 0.15 0.00 -0.00 -0.00 -0.00 38 1 0.03 0.04 0.00 -0.17 -0.16 -0.01 -0.02 0.01 0.00 39 1 -0.00 0.00 0.00 -0.07 0.01 0.01 -0.04 0.01 0.00 40 1 0.04 0.03 0.00 -0.17 -0.15 -0.00 -0.03 -0.02 -0.00 41 1 -0.01 0.11 0.02 0.06 -0.55 -0.07 0.01 -0.09 -0.01 82 83 84 A A A Frequencies -- 1414.5374 1448.5504 1452.6123 Red. masses -- 1.5068 1.8474 1.5277 Frc consts -- 1.7763 2.2839 1.8992 IR Inten -- 40.1023 51.1946 224.3221 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 2 6 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 3 6 -0.02 0.01 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 4 6 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.01 0.02 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 7 1 -0.00 -0.01 -0.01 0.03 -0.02 0.02 -0.01 0.00 -0.01 8 1 0.01 -0.02 -0.01 0.02 -0.02 -0.00 -0.00 -0.00 -0.00 9 1 0.04 -0.02 0.02 0.02 -0.01 0.02 -0.00 -0.01 0.00 10 1 0.05 -0.07 -0.01 0.01 -0.01 0.00 0.01 -0.02 -0.01 11 1 -0.01 -0.02 -0.02 0.01 0.01 0.01 -0.01 -0.02 -0.02 12 7 0.05 -0.04 -0.00 0.02 -0.01 -0.00 0.01 0.01 0.00 13 7 -0.09 0.03 0.02 0.03 0.00 -0.01 0.03 -0.05 -0.01 14 8 0.01 0.00 0.00 0.00 -0.03 -0.00 0.00 0.01 -0.00 15 6 0.05 -0.00 -0.00 -0.06 -0.03 0.00 -0.07 0.09 0.01 16 6 0.00 -0.13 -0.00 0.03 0.01 -0.00 0.02 -0.07 0.00 17 6 0.05 -0.01 -0.03 -0.02 -0.01 0.01 -0.09 -0.03 0.06 18 6 0.04 0.00 -0.00 0.00 0.02 0.00 0.07 -0.04 -0.01 19 6 -0.03 0.01 0.00 -0.02 0.04 0.00 -0.04 0.00 0.00 20 6 -0.01 -0.02 -0.00 0.02 -0.04 -0.00 -0.03 0.01 0.00 21 6 0.00 -0.00 -0.00 -0.02 -0.02 -0.00 0.01 0.01 0.00 22 6 0.01 0.00 -0.00 0.07 0.03 -0.00 0.00 -0.01 -0.00 23 6 0.01 0.01 0.00 0.06 0.01 -0.01 -0.01 0.00 0.00 24 1 0.12 0.49 -0.03 0.04 0.10 -0.02 0.03 0.09 -0.09 25 1 -0.05 0.48 0.27 -0.23 -0.08 -0.11 -0.10 0.18 0.09 26 1 -0.15 0.48 -0.22 -0.16 -0.08 0.19 -0.04 0.13 -0.07 27 1 -0.18 -0.02 0.06 0.05 0.01 -0.05 0.49 0.06 -0.33 28 1 -0.14 0.08 -0.00 0.07 0.01 -0.00 0.45 0.18 -0.04 29 1 -0.03 -0.05 0.12 0.02 0.02 -0.06 0.23 0.33 -0.31 30 7 -0.01 0.01 0.00 0.05 0.04 0.00 -0.03 0.00 0.00 31 7 -0.01 0.00 0.00 -0.13 -0.07 -0.00 0.02 0.00 -0.00 32 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 6 -0.01 -0.01 -0.00 -0.07 -0.03 0.00 0.00 0.00 0.00 34 6 -0.00 0.01 0.00 -0.02 0.02 0.00 -0.00 -0.00 -0.00 35 6 0.01 -0.01 -0.00 0.09 -0.06 -0.01 -0.00 0.00 0.00 36 6 -0.00 0.00 0.00 -0.02 0.04 0.01 0.00 -0.00 -0.00 37 1 -0.02 -0.01 0.00 -0.14 -0.05 0.00 -0.01 -0.01 -0.00 38 1 0.04 0.07 0.01 0.40 0.64 0.05 -0.05 -0.09 -0.01 39 1 -0.04 0.01 0.00 -0.35 0.12 0.04 0.01 -0.00 -0.00 40 1 0.01 0.01 0.00 0.06 0.09 0.01 -0.01 -0.01 -0.00 41 1 -0.00 -0.00 -0.00 -0.04 0.12 0.02 -0.00 0.00 0.00 85 86 87 A A A Frequencies -- 1468.5193 1483.8009 1490.9353 Red. masses -- 1.2931 1.1305 1.1850 Frc consts -- 1.6430 1.4665 1.5520 IR Inten -- 196.4630 10.9531 9.3795 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.01 -0.00 0.00 0.03 -0.03 0.01 2 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.02 3 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.03 4 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.02 -0.00 5 6 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.01 6 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.02 0.02 7 1 -0.00 -0.00 -0.01 -0.02 0.01 -0.02 -0.08 0.01 -0.07 8 1 0.01 -0.02 -0.01 -0.01 0.00 -0.00 0.00 -0.04 -0.03 9 1 0.00 -0.00 -0.00 -0.02 0.00 -0.02 -0.04 -0.01 -0.05 10 1 0.01 -0.02 -0.00 -0.00 -0.01 -0.00 0.03 -0.08 -0.04 11 1 -0.00 -0.01 -0.01 -0.01 -0.01 -0.02 -0.05 -0.09 -0.12 12 7 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 13 7 -0.04 0.02 0.01 -0.02 0.00 0.01 -0.03 0.01 0.01 14 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 15 6 0.05 -0.04 -0.00 0.04 -0.06 0.00 0.03 -0.05 -0.02 16 6 -0.05 0.02 0.01 0.00 0.03 0.02 -0.01 0.01 -0.05 17 6 -0.02 -0.03 -0.00 0.02 -0.04 0.03 -0.00 -0.02 0.01 18 6 -0.09 0.01 0.01 0.00 0.03 0.00 0.00 0.02 0.00 19 6 0.03 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 20 6 0.03 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 6 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 22 6 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 23 6 0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 24 1 -0.12 -0.35 0.02 -0.06 0.07 -0.31 0.15 0.08 0.62 25 1 0.48 0.16 0.21 -0.25 0.04 -0.05 0.28 -0.26 -0.09 26 1 0.36 0.16 -0.39 0.14 -0.18 0.03 -0.42 0.17 0.21 27 1 0.23 -0.00 -0.13 -0.21 0.18 -0.54 0.02 0.06 -0.23 28 1 0.01 0.20 -0.01 0.07 0.56 -0.00 0.09 0.23 -0.01 29 1 0.12 0.24 0.07 -0.12 -0.23 0.05 0.02 0.01 -0.03 30 7 0.04 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 31 7 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 6 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 34 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 35 6 0.02 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 36 6 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 37 1 -0.02 -0.00 0.00 0.01 0.01 -0.00 0.02 0.01 0.00 38 1 0.10 0.16 0.01 -0.02 -0.03 -0.00 -0.01 -0.01 -0.00 39 1 -0.07 0.02 0.01 0.02 -0.01 -0.00 0.02 -0.01 -0.00 40 1 0.01 0.02 0.00 0.00 0.00 -0.00 0.02 0.01 -0.00 41 1 -0.01 0.03 0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 88 89 90 A A A Frequencies -- 1494.8298 1500.3595 1502.2399 Red. masses -- 1.8944 1.8830 1.4531 Frc consts -- 2.4941 2.4974 1.9321 IR Inten -- 13.3930 237.9498 13.3177 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 -0.02 -0.01 0.02 -0.00 -0.01 0.01 0.00 2 6 0.07 -0.03 0.05 0.01 -0.01 0.01 0.01 -0.00 0.01 3 6 -0.05 -0.07 -0.10 -0.01 -0.02 -0.02 -0.00 -0.01 -0.01 4 6 -0.05 0.08 0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 5 6 0.09 -0.07 0.03 0.02 -0.01 0.01 0.01 -0.01 0.01 6 6 -0.04 -0.07 -0.09 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 7 1 0.25 -0.03 0.23 0.04 -0.00 0.04 0.03 -0.00 0.03 8 1 -0.02 0.16 0.11 -0.01 0.04 0.02 -0.00 0.02 0.01 9 1 0.14 0.02 0.16 0.02 0.01 0.03 0.02 0.00 0.02 10 1 -0.09 0.27 0.13 -0.02 0.06 0.03 -0.01 0.03 0.02 11 1 0.17 0.31 0.40 0.03 0.06 0.08 0.02 0.04 0.05 12 7 0.04 0.02 0.01 0.00 0.01 0.00 -0.00 0.01 0.00 13 7 -0.01 -0.01 0.01 -0.04 0.00 0.00 -0.05 0.01 0.00 14 8 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 15 6 -0.01 0.02 -0.01 0.04 -0.04 -0.00 0.04 -0.06 -0.01 16 6 -0.01 -0.01 -0.02 0.01 0.01 0.00 0.01 0.02 0.00 17 6 0.01 -0.01 0.01 -0.01 -0.02 -0.03 -0.01 -0.03 -0.03 18 6 0.01 -0.01 -0.00 0.01 0.02 -0.00 0.00 0.03 0.00 19 6 -0.01 0.02 0.00 0.01 -0.01 -0.00 0.01 0.01 -0.00 20 6 -0.01 0.00 0.00 0.03 -0.01 -0.00 -0.02 0.01 0.00 21 6 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 22 6 0.00 -0.01 -0.00 -0.04 0.09 0.02 0.00 -0.06 -0.01 23 6 -0.01 0.00 0.00 0.13 -0.04 -0.02 -0.08 0.04 0.01 24 1 0.06 -0.04 0.31 0.02 0.13 -0.07 0.03 0.18 -0.05 25 1 0.24 -0.08 0.02 -0.18 -0.04 -0.07 -0.22 -0.07 -0.10 26 1 -0.14 0.15 0.00 -0.07 -0.09 0.11 -0.11 -0.11 0.16 27 1 -0.12 0.08 -0.21 0.35 -0.07 0.05 0.45 -0.08 0.04 28 1 0.08 0.19 -0.01 -0.20 0.07 0.01 -0.30 0.12 0.02 29 1 -0.05 -0.13 -0.04 0.12 0.34 0.26 0.13 0.42 0.38 30 7 -0.00 0.00 -0.00 -0.03 -0.00 0.00 0.01 -0.01 -0.00 31 7 0.00 -0.00 -0.00 -0.04 0.03 0.01 0.03 -0.01 -0.00 32 8 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 33 6 0.01 0.01 0.00 -0.08 -0.08 -0.00 0.06 0.04 0.00 34 6 -0.00 0.00 0.00 0.07 0.00 -0.00 -0.03 0.02 0.00 35 6 0.00 -0.00 -0.00 -0.03 0.06 0.01 -0.01 -0.03 -0.00 36 6 0.01 0.00 -0.00 -0.09 -0.07 -0.00 0.06 0.03 -0.00 37 1 -0.02 -0.02 -0.00 0.35 0.27 0.01 -0.20 -0.17 -0.01 38 1 -0.00 -0.02 -0.00 -0.11 -0.05 0.01 0.04 -0.01 -0.01 39 1 -0.01 0.00 0.00 0.26 -0.05 -0.03 -0.08 -0.01 0.01 40 1 -0.02 -0.02 -0.00 0.30 0.22 0.00 -0.18 -0.15 -0.01 41 1 -0.00 -0.01 -0.00 0.06 0.12 0.01 -0.02 -0.14 -0.02 91 92 93 A A A Frequencies -- 1523.3009 1534.0419 1535.4707 Red. masses -- 2.6231 2.0402 1.8838 Frc consts -- 3.5862 2.8287 2.6168 IR Inten -- 377.2092 142.5932 5.2103 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.02 0.08 -0.01 0.07 -0.06 -0.00 -0.06 2 6 -0.01 0.02 0.01 0.01 -0.07 -0.05 -0.02 0.07 0.03 3 6 0.02 -0.02 0.01 -0.08 0.08 -0.02 0.07 -0.05 0.03 4 6 -0.02 -0.00 -0.02 0.07 0.00 0.07 -0.04 -0.01 -0.05 5 6 -0.01 0.02 0.01 0.03 -0.09 -0.05 -0.04 0.07 0.03 6 6 0.01 -0.01 0.00 -0.05 0.06 0.00 0.05 -0.03 0.03 7 1 0.08 -0.04 0.05 -0.28 0.12 -0.18 0.20 -0.10 0.11 8 1 0.05 -0.08 -0.01 -0.17 0.25 0.02 0.15 -0.24 -0.04 9 1 0.07 -0.04 0.05 -0.27 0.13 -0.16 0.18 -0.09 0.09 10 1 0.05 -0.08 -0.01 -0.18 0.27 0.03 0.15 -0.24 -0.05 11 1 0.02 -0.01 0.01 -0.08 0.03 -0.05 0.03 -0.08 -0.03 12 7 0.00 -0.00 -0.00 0.03 -0.02 0.01 -0.03 0.02 -0.00 13 7 -0.01 0.01 0.01 0.08 -0.05 -0.02 0.10 -0.06 -0.03 14 8 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 15 6 0.01 -0.01 -0.00 -0.09 0.07 0.01 -0.09 0.10 0.01 16 6 -0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.03 -0.01 17 6 -0.01 0.00 0.01 0.02 -0.00 -0.01 0.02 -0.00 -0.01 18 6 -0.02 -0.00 0.00 0.02 -0.02 -0.00 0.01 -0.05 -0.00 19 6 0.00 0.02 0.00 -0.02 0.00 0.00 -0.01 0.02 0.00 20 6 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 21 6 0.05 0.02 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 22 6 -0.14 -0.03 0.01 -0.03 -0.00 0.00 -0.00 0.00 0.00 23 6 0.08 0.10 0.01 0.02 0.02 0.00 0.01 0.00 -0.00 24 1 -0.01 0.00 -0.02 0.00 -0.11 0.07 0.01 -0.10 0.08 25 1 -0.01 0.01 0.00 0.11 0.03 0.05 0.10 0.00 0.03 26 1 0.02 -0.01 -0.01 -0.00 0.09 -0.07 -0.02 0.07 -0.04 27 1 -0.07 -0.01 0.03 0.05 0.04 -0.13 0.06 0.06 -0.18 28 1 0.19 -0.08 -0.02 -0.36 0.18 0.05 -0.44 0.23 0.05 29 1 0.04 -0.03 -0.21 -0.14 -0.07 0.41 -0.19 -0.10 0.51 30 7 0.03 0.02 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 31 7 -0.06 -0.07 -0.00 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 32 8 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 33 6 0.05 -0.09 -0.02 0.00 -0.03 -0.00 -0.00 -0.00 -0.00 34 6 0.04 0.20 0.02 0.01 0.05 0.01 0.00 0.00 0.00 35 6 -0.16 -0.03 0.01 -0.03 -0.01 0.00 -0.00 0.00 0.00 36 6 0.10 -0.02 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 -0.02 -0.14 -0.02 -0.01 -0.03 -0.00 0.01 0.00 -0.00 38 1 0.19 0.26 0.02 0.07 0.10 0.01 -0.00 -0.01 -0.00 39 1 0.39 -0.27 -0.06 0.07 -0.06 -0.01 0.02 -0.01 -0.00 40 1 0.06 -0.11 -0.02 0.03 -0.01 -0.00 0.01 0.01 -0.00 41 1 0.17 -0.56 -0.08 0.04 -0.12 -0.02 0.01 -0.00 -0.00 94 95 96 A A A Frequencies -- 1587.5459 1636.2525 1640.9730 Red. masses -- 6.1443 6.4338 6.0130 Frc consts -- 9.1238 10.1489 9.5400 IR Inten -- 363.8374 111.1944 9.9170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.02 0.01 -0.04 -0.02 -0.14 -0.05 -0.18 2 6 0.01 0.00 0.01 -0.03 0.08 0.03 0.01 0.15 0.13 3 6 0.01 -0.01 -0.00 -0.01 -0.05 -0.05 -0.12 -0.17 -0.24 4 6 0.01 -0.01 0.00 -0.00 0.03 0.02 0.15 0.03 0.18 5 6 -0.02 0.02 -0.00 0.03 -0.08 -0.03 -0.03 -0.14 -0.14 6 6 0.02 -0.00 0.02 0.01 0.07 0.06 0.12 0.19 0.27 7 1 0.05 -0.02 0.03 -0.01 -0.04 -0.04 0.20 -0.20 0.05 8 1 0.02 -0.02 0.01 0.07 -0.10 -0.01 0.19 -0.16 0.07 9 1 0.00 -0.01 0.00 -0.02 0.04 0.01 -0.24 0.18 -0.09 10 1 0.02 -0.05 -0.02 -0.07 0.08 0.00 -0.18 0.11 -0.09 11 1 0.01 -0.03 -0.02 -0.06 -0.05 -0.09 -0.13 -0.27 -0.34 12 7 -0.01 0.02 -0.00 0.01 -0.02 -0.00 0.04 0.01 0.01 13 7 0.02 0.05 -0.02 -0.01 0.00 0.01 -0.03 0.00 0.01 14 8 0.01 -0.03 -0.00 -0.02 -0.07 -0.00 -0.01 -0.02 -0.00 15 6 -0.27 -0.37 0.01 0.02 0.01 -0.00 0.03 0.00 -0.00 16 6 0.01 0.10 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 6 0.02 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.38 0.22 -0.01 -0.02 -0.03 -0.00 -0.01 -0.01 -0.00 19 6 -0.08 0.04 0.01 0.04 0.13 0.00 0.01 0.03 0.00 20 6 -0.06 0.05 0.01 0.01 0.03 0.00 0.00 0.00 -0.00 21 6 0.02 0.07 0.01 -0.05 0.01 0.00 0.01 0.00 -0.00 22 6 0.01 -0.02 -0.00 0.25 -0.14 -0.04 -0.07 0.03 0.01 23 6 -0.00 0.02 0.00 -0.05 0.33 0.04 0.02 -0.07 -0.01 24 1 -0.09 -0.43 0.00 0.00 0.02 -0.00 0.00 0.03 -0.00 25 1 0.25 0.22 0.13 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 26 1 0.18 0.26 -0.22 -0.00 -0.01 0.01 -0.00 -0.01 0.01 27 1 -0.06 -0.03 0.10 -0.01 -0.00 0.00 0.01 -0.01 0.01 28 1 -0.13 -0.10 0.03 0.03 0.00 -0.01 0.04 0.00 -0.01 29 1 0.05 0.02 -0.02 0.01 0.01 -0.02 0.03 0.03 -0.04 30 7 -0.09 -0.03 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 31 7 0.02 -0.02 -0.00 -0.04 -0.08 -0.01 0.01 0.02 0.00 32 8 0.01 -0.04 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 33 6 -0.02 -0.01 0.00 -0.12 0.09 0.02 0.04 -0.01 -0.00 34 6 0.01 0.01 0.00 0.12 -0.25 -0.04 -0.03 0.05 0.01 35 6 -0.01 0.00 0.00 -0.24 0.17 0.04 0.06 -0.04 -0.01 36 6 0.01 -0.01 -0.00 0.06 -0.17 -0.03 -0.03 0.03 0.01 37 1 0.01 -0.01 -0.00 0.19 -0.10 -0.03 -0.02 0.04 0.01 38 1 -0.03 -0.08 -0.01 0.20 0.20 0.00 -0.06 -0.09 -0.00 39 1 0.04 -0.02 -0.01 0.43 -0.08 -0.04 -0.10 0.03 0.01 40 1 0.02 0.01 0.00 -0.05 0.16 0.02 -0.01 -0.05 -0.01 41 1 0.01 -0.00 -0.00 0.03 0.34 0.04 -0.02 -0.07 -0.01 97 98 99 A A A Frequencies -- 1648.7044 1657.2084 1691.3586 Red. masses -- 5.8965 6.7953 9.6908 Frc consts -- 9.4435 10.9954 16.3335 IR Inten -- 165.4730 937.2329 404.5960 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.14 0.11 0.07 -0.05 0.02 -0.02 0.03 0.00 2 6 -0.18 0.23 0.01 -0.07 0.10 0.02 0.03 -0.08 -0.02 3 6 0.13 -0.11 0.03 0.05 -0.07 -0.01 -0.03 0.10 0.03 4 6 -0.22 0.13 -0.10 -0.07 0.06 -0.03 0.05 -0.05 0.01 5 6 0.17 -0.22 -0.01 0.06 -0.09 -0.01 -0.04 0.07 0.02 6 6 -0.10 0.10 -0.02 -0.03 0.05 0.01 0.01 -0.04 -0.02 7 1 -0.24 0.02 -0.23 -0.07 -0.01 -0.07 0.01 0.02 0.03 8 1 0.12 -0.32 -0.13 0.06 -0.14 -0.04 -0.03 0.09 -0.01 9 1 0.26 -0.02 0.22 0.09 0.00 0.09 -0.07 -0.00 -0.08 10 1 -0.11 0.29 0.12 -0.05 0.11 0.04 0.04 -0.08 -0.02 11 1 -0.12 0.09 -0.04 -0.05 0.02 -0.04 0.03 -0.00 0.03 12 7 -0.01 -0.01 -0.00 -0.01 0.02 0.00 -0.00 -0.09 -0.01 13 7 0.00 0.01 0.00 0.00 0.00 -0.00 -0.03 0.01 0.02 14 8 -0.02 -0.06 -0.00 0.01 0.04 0.00 -0.11 -0.31 -0.00 15 6 -0.01 -0.02 -0.00 -0.02 -0.02 0.00 0.04 0.01 -0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.03 -0.02 -0.00 0.00 0.03 0.00 -0.01 -0.11 -0.01 19 6 0.02 0.12 0.00 -0.03 -0.08 -0.00 0.19 0.57 0.01 20 6 0.04 0.04 0.00 -0.13 -0.09 -0.00 0.17 0.18 0.01 21 6 0.02 0.04 0.00 -0.02 -0.12 -0.01 -0.05 0.11 0.02 22 6 -0.12 -0.01 0.01 0.27 0.12 -0.01 0.07 0.06 0.00 23 6 0.06 -0.02 -0.01 -0.17 -0.20 -0.01 -0.08 -0.19 -0.02 24 1 -0.00 -0.02 -0.00 -0.00 -0.01 0.00 0.01 0.04 -0.00 25 1 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.00 26 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 27 1 -0.02 -0.00 0.01 0.00 -0.00 0.01 -0.01 -0.01 0.00 28 1 0.01 -0.00 -0.00 -0.02 -0.01 0.00 0.06 0.01 -0.01 29 1 -0.00 -0.01 -0.01 0.00 -0.00 0.01 0.01 0.01 -0.04 30 7 -0.04 -0.02 0.00 0.10 0.05 -0.00 -0.16 -0.09 0.00 31 7 -0.01 0.00 0.00 0.07 0.07 0.00 0.02 0.01 -0.00 32 8 0.00 -0.02 -0.00 -0.01 0.06 0.01 0.02 -0.07 -0.01 33 6 0.10 0.04 -0.00 -0.26 -0.18 -0.00 -0.10 -0.09 -0.00 34 6 -0.05 0.01 0.00 0.09 0.12 0.01 0.02 0.10 0.01 35 6 0.10 -0.02 -0.01 -0.17 -0.03 0.01 -0.02 -0.05 -0.00 36 6 -0.08 -0.02 0.00 0.22 0.17 0.00 0.08 0.12 0.01 37 1 0.04 0.08 0.01 -0.26 -0.19 -0.00 -0.15 -0.05 0.01 38 1 -0.05 -0.09 -0.00 -0.16 -0.21 -0.01 -0.17 -0.36 -0.03 39 1 -0.12 0.06 0.02 0.13 -0.15 -0.03 -0.03 -0.05 -0.00 40 1 -0.08 -0.10 -0.01 0.31 0.26 0.01 0.14 0.09 0.00 41 1 -0.05 -0.03 -0.00 0.14 -0.08 -0.02 0.05 -0.07 -0.01 100 101 102 A A A Frequencies -- 1707.3405 1774.2099 3054.0643 Red. masses -- 8.4579 12.4354 1.0398 Frc consts -- 14.5262 23.0632 5.7145 IR Inten -- 102.3498 367.9527 23.0881 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.03 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.01 -0.05 -0.02 0.00 -0.01 -0.00 0.00 -0.00 0.00 4 6 -0.02 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 0.02 -0.03 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 7 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 0.01 -0.03 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 9 1 0.03 0.00 0.04 0.01 -0.00 0.01 -0.00 0.00 0.00 10 1 -0.02 0.03 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 7 -0.00 0.04 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 13 7 -0.02 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 14 8 0.05 0.16 0.00 0.01 0.03 0.00 -0.00 0.00 0.00 15 6 0.07 0.05 -0.00 0.02 0.02 0.00 0.00 0.00 -0.00 16 6 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.05 -0.01 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.02 -0.01 -0.00 -0.08 0.00 0.01 -0.00 -0.00 -0.00 19 6 -0.08 -0.30 -0.01 0.00 -0.05 -0.00 0.00 -0.00 -0.00 20 6 0.40 0.30 0.01 -0.21 -0.22 -0.01 0.00 -0.00 -0.00 21 6 -0.10 0.17 0.03 -0.18 0.73 0.11 -0.00 0.00 0.00 22 6 0.08 -0.01 -0.01 0.06 -0.05 -0.01 0.00 -0.00 -0.00 23 6 -0.09 -0.07 -0.00 0.03 -0.03 -0.01 -0.00 -0.00 0.00 24 1 0.00 0.03 -0.01 0.00 0.03 0.00 0.35 -0.06 -0.08 25 1 -0.01 -0.03 -0.01 -0.01 -0.02 -0.01 -0.17 -0.31 0.65 26 1 0.01 -0.04 0.01 -0.00 -0.02 0.02 -0.31 -0.22 -0.40 27 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.02 0.01 28 1 -0.02 -0.01 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.01 29 1 0.01 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 30 7 -0.32 -0.17 0.00 0.19 0.10 -0.00 0.00 -0.00 -0.00 31 7 -0.05 -0.09 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 32 8 0.04 -0.11 -0.02 0.12 -0.44 -0.07 0.00 -0.00 -0.00 33 6 -0.07 -0.04 -0.00 -0.06 -0.02 0.00 0.00 -0.00 -0.00 34 6 0.03 0.04 0.00 0.01 0.03 0.00 0.00 -0.00 -0.00 35 6 -0.05 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 36 6 0.08 0.07 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 37 1 -0.12 -0.08 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 38 1 0.31 0.47 0.03 -0.11 -0.17 -0.01 -0.00 0.00 0.00 39 1 0.02 -0.05 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 40 1 0.05 0.06 0.00 0.00 0.05 0.01 -0.00 0.00 0.00 41 1 0.04 -0.02 -0.01 0.01 0.03 0.00 -0.00 -0.00 0.00 103 104 105 A A A Frequencies -- 3057.8211 3115.2424 3156.3864 Red. masses -- 1.0431 1.0997 1.0941 Frc consts -- 5.7463 6.2877 6.4224 IR Inten -- 92.0132 11.4272 14.9685 Atom AN X Y Z X Y Z X Y Z 1 6 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 0.00 0.00 0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 12 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 13 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 16 6 0.00 0.00 0.00 -0.01 -0.01 -0.09 0.00 -0.00 0.00 17 6 0.02 0.01 -0.05 -0.00 -0.00 -0.00 -0.06 -0.02 -0.07 18 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 24 1 0.01 -0.00 -0.00 -0.15 0.03 0.01 -0.02 0.01 0.01 25 1 -0.00 -0.00 0.01 -0.15 -0.28 0.54 0.01 0.01 -0.02 26 1 -0.01 -0.00 -0.01 0.44 0.31 0.53 -0.01 -0.01 -0.01 27 1 -0.03 -0.33 -0.12 0.00 0.02 0.01 0.03 0.51 0.16 28 1 0.13 0.02 0.85 0.00 0.00 0.02 0.07 0.01 0.47 29 1 -0.30 0.17 -0.09 0.01 -0.00 0.00 0.58 -0.34 0.15 30 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 31 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 32 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 33 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 34 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 35 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 36 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 106 107 108 A A A Frequencies -- 3169.1501 3190.3963 3190.5111 Red. masses -- 1.1002 1.1050 1.0866 Frc consts -- 6.5104 6.6270 6.5171 IR Inten -- 2.7179 6.2688 6.9464 Atom AN X Y Z X Y Z X Y Z 1 6 -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 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 8 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 1 0.00 -0.00 -0.00 -0.00 0.02 0.02 0.00 -0.00 -0.00 10 1 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 11 1 0.00 -0.00 0.00 0.02 -0.02 0.00 -0.00 0.00 -0.00 12 7 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 13 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 16 6 -0.09 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 0.00 -0.00 0.04 -0.08 -0.01 0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 19 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 24 1 0.88 -0.18 -0.19 0.02 -0.00 -0.01 0.00 -0.00 -0.00 25 1 0.03 0.08 -0.17 0.00 0.01 -0.02 0.00 0.00 -0.00 26 1 0.18 0.14 0.24 0.00 0.00 0.00 -0.00 -0.00 -0.00 27 1 -0.00 -0.01 -0.00 0.05 0.72 0.25 0.00 0.01 0.00 28 1 0.00 0.00 0.01 0.01 -0.01 0.05 0.00 -0.00 0.00 29 1 0.03 -0.02 0.01 -0.53 0.30 -0.16 -0.01 0.00 -0.00 30 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 32 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 33 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.02 0.00 34 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.04 0.01 -0.00 35 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.06 -0.01 36 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 37 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.18 -0.23 -0.04 38 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.30 0.74 0.07 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.17 -0.22 -0.04 41 1 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.43 -0.07 0.02 109 110 111 A A A Frequencies -- 3192.1127 3198.7425 3200.5709 Red. masses -- 1.0860 1.0896 1.0897 Frc consts -- 6.5198 6.5685 6.5770 IR Inten -- 0.4598 8.3230 15.5435 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 -0.00 -0.00 -0.00 0.01 -0.05 -0.03 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.02 0.02 5 6 0.03 0.01 0.04 -0.00 -0.00 -0.00 -0.03 -0.01 -0.04 6 6 -0.04 0.04 -0.01 0.00 -0.00 0.00 -0.01 0.01 0.00 7 1 -0.05 0.40 0.27 -0.00 0.00 0.00 -0.07 0.56 0.38 8 1 -0.06 -0.02 -0.07 -0.00 -0.00 -0.00 -0.09 -0.02 -0.11 9 1 -0.02 0.15 0.11 0.00 -0.00 -0.00 0.03 -0.26 -0.18 10 1 -0.35 -0.09 -0.42 0.00 0.00 0.00 0.40 0.11 0.48 11 1 0.47 -0.42 0.12 -0.00 0.00 -0.00 0.08 -0.07 0.02 12 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 14 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 20 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 24 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 27 1 -0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 28 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 29 1 0.02 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 30 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 31 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 33 6 0.00 -0.00 -0.00 0.04 -0.06 -0.01 -0.00 0.00 0.00 34 6 0.00 0.00 -0.00 -0.03 -0.00 0.00 0.00 0.00 -0.00 35 6 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 0.00 0.00 0.00 36 6 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 37 1 0.00 -0.00 -0.00 0.13 -0.17 -0.03 0.00 -0.00 -0.00 38 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 0.00 0.15 0.36 0.03 -0.00 -0.00 -0.00 40 1 -0.00 0.00 0.00 -0.51 0.64 0.12 0.00 -0.00 -0.00 41 1 -0.00 -0.00 0.00 0.32 0.05 -0.02 -0.00 -0.00 0.00 112 113 114 A A A Frequencies -- 3210.4963 3210.5194 3216.7947 Red. masses -- 1.0936 1.0936 1.0973 Frc consts -- 6.6414 6.6413 6.6899 IR Inten -- 35.9202 27.5865 38.9809 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 -0.00 0.04 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.04 0.04 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 1 0.04 -0.37 -0.26 0.00 -0.01 -0.01 -0.00 0.00 0.00 8 1 0.11 0.03 0.13 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 -0.45 -0.32 0.00 -0.01 -0.01 -0.00 0.01 0.01 10 1 0.08 0.03 0.10 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.48 -0.43 0.13 0.01 -0.01 0.00 0.00 -0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 13 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 25 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 27 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 29 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 31 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 33 6 -0.00 0.00 0.00 0.02 -0.02 -0.00 -0.02 0.03 0.00 34 6 -0.00 -0.00 0.00 0.04 0.01 -0.00 -0.06 -0.01 0.00 35 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.04 -0.00 36 6 -0.00 0.00 0.00 0.04 -0.05 -0.01 0.03 -0.03 -0.01 37 1 0.01 -0.01 -0.00 -0.47 0.61 0.11 -0.31 0.39 0.07 38 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 39 1 -0.00 -0.00 -0.00 0.05 0.12 0.01 0.16 0.40 0.04 40 1 0.01 -0.01 -0.00 -0.21 0.26 0.05 0.20 -0.26 -0.05 41 1 0.01 0.00 -0.00 -0.50 -0.09 0.03 0.65 0.11 -0.04 115 116 117 A A A Frequencies -- 3218.1280 3232.0898 3346.8242 Red. masses -- 1.0966 1.0945 1.0872 Frc consts -- 6.6911 6.7363 7.1751 IR Inten -- 12.6810 4.0830 661.8247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.01 0.00 -0.02 -0.01 -0.00 0.00 0.00 2 6 -0.01 -0.00 -0.01 -0.05 -0.01 -0.06 -0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 0.01 -0.05 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 -0.03 -0.01 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.02 0.02 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 7 1 0.01 -0.14 -0.10 -0.03 0.21 0.14 0.00 -0.00 -0.00 8 1 0.08 0.02 0.10 0.60 0.15 0.73 0.00 0.00 0.00 9 1 -0.09 0.60 0.42 0.00 -0.03 -0.02 -0.00 0.00 0.00 10 1 0.32 0.09 0.39 -0.03 -0.01 -0.04 0.00 0.00 0.00 11 1 0.27 -0.24 0.07 -0.07 0.06 -0.02 0.00 -0.00 0.00 12 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 13 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 19 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 20 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 28 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 29 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 30 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.04 0.01 32 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 33 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 34 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 36 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 38 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.79 -0.60 -0.08 39 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 41 1 -0.01 -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 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 7 and mass 14.00307 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 7 and mass 14.00307 Atom 31 has atomic number 7 and mass 14.00307 Atom 32 has atomic number 8 and mass 15.99491 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 6 and mass 12.00000 Atom 35 has atomic number 6 and mass 12.00000 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Molecular mass: 332.12733 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4073.07342******************** X 0.99995 0.01015 0.00034 Y -0.01015 0.99995 -0.00115 Z -0.00035 0.00115 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02126 0.00546 0.00448 Rotational constants (GHZ): 0.44309 0.11384 0.09333 Zero-point vibrational energy 839439.2 (Joules/Mol) 200.63077 (Kcal/Mol) Warning -- explicit consideration of 32 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 33.04 41.93 70.96 76.76 85.51 (Kelvin) 138.83 152.47 200.46 210.44 232.30 251.38 273.84 284.69 293.39 372.64 382.63 403.80 407.16 442.65 470.44 539.70 587.81 605.69 610.84 648.69 707.30 744.55 755.11 799.26 838.54 841.31 880.90 903.05 915.48 926.27 951.09 985.11 1004.05 1014.25 1026.07 1052.94 1075.93 1105.98 1116.05 1133.20 1166.85 1226.21 1246.53 1259.38 1287.50 1326.53 1349.88 1384.23 1410.17 1427.00 1430.09 1446.68 1461.84 1498.06 1500.64 1520.43 1535.83 1554.68 1588.91 1610.12 1617.60 1668.12 1682.12 1701.65 1705.39 1724.97 1745.36 1746.90 1802.55 1846.46 1902.64 1922.13 1929.75 1956.23 1960.89 1984.45 2035.20 2084.14 2089.98 2112.87 2134.86 2145.12 2150.72 2158.68 2161.39 2191.69 2207.14 2209.20 2284.12 2354.20 2360.99 2372.11 2384.35 2433.48 2456.48 2552.69 4394.11 4399.52 4482.13 4541.33 4559.69 4590.26 4590.43 4592.73 4602.27 4604.90 4619.18 4619.22 4628.24 4630.16 4650.25 4815.33 Zero-point correction= 0.319725 (Hartree/Particle) Thermal correction to Energy= 0.340529 Thermal correction to Enthalpy= 0.341473 Thermal correction to Gibbs Free Energy= 0.268765 Sum of electronic and zero-point Energies= -1102.824321 Sum of electronic and thermal Energies= -1102.803517 Sum of electronic and thermal Enthalpies= -1102.802573 Sum of electronic and thermal Free Energies= -1102.875281 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 213.685 81.109 153.026 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.296 Rotational 0.889 2.981 35.478 Vibrational 211.908 75.148 74.252 Vibration 1 0.593 1.985 6.360 Vibration 2 0.593 1.984 5.887 Vibration 3 0.595 1.978 4.844 Vibration 4 0.596 1.976 4.689 Vibration 5 0.597 1.974 4.476 Vibration 6 0.603 1.952 3.524 Vibration 7 0.605 1.944 3.341 Vibration 8 0.615 1.914 2.813 Vibration 9 0.617 1.907 2.720 Vibration 10 0.622 1.890 2.533 Vibration 11 0.627 1.874 2.384 Vibration 12 0.634 1.853 2.225 Vibration 13 0.637 1.843 2.153 Vibration 14 0.640 1.834 2.097 Vibration 15 0.668 1.748 1.669 Vibration 16 0.672 1.736 1.622 Vibration 17 0.680 1.709 1.530 Vibration 18 0.682 1.705 1.516 Vibration 19 0.698 1.659 1.375 Vibration 20 0.711 1.622 1.275 Vibration 21 0.746 1.523 1.059 Vibration 22 0.773 1.452 0.932 Vibration 23 0.783 1.425 0.889 Vibration 24 0.787 1.417 0.877 Vibration 25 0.810 1.359 0.793 Vibration 26 0.847 1.269 0.679 Vibration 27 0.872 1.211 0.616 Vibration 28 0.880 1.195 0.599 Vibration 29 0.911 1.128 0.533 Vibration 30 0.940 1.068 0.480 Vibration 31 0.942 1.064 0.477 Vibration 32 0.971 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.238085-123 -123.623268 -284.653094 Total V=0 0.275381D+24 23.439934 53.972443 Vib (Bot) 0.791165-139 -139.101733 -320.293576 Vib (Bot) 1 0.901852D+01 0.955135 2.199280 Vib (Bot) 2 0.710435D+01 0.851524 1.960708 Vib (Bot) 3 0.419162D+01 0.622382 1.433088 Vib (Bot) 4 0.387372D+01 0.588128 1.354215 Vib (Bot) 5 0.347479D+01 0.540929 1.245534 Vib (Bot) 6 0.212827D+01 0.328028 0.755311 Vib (Bot) 7 0.193435D+01 0.286536 0.659773 Vib (Bot) 8 0.145966D+01 0.164252 0.378204 Vib (Bot) 9 0.138781D+01 0.142329 0.327725 Vib (Bot) 10 0.125157D+01 0.097454 0.224397 Vib (Bot) 11 0.115166D+01 0.061323 0.141202 Vib (Bot) 12 0.105142D+01 0.021775 0.050138 Vib (Bot) 13 0.100854D+01 0.003692 0.008501 Vib (Bot) 14 0.976341D+00 -0.010398 -0.023943 Vib (Bot) 15 0.750300D+00 -0.124765 -0.287282 Vib (Bot) 16 0.728200D+00 -0.137750 -0.317180 Vib (Bot) 17 0.684814D+00 -0.164427 -0.378608 Vib (Bot) 18 0.678317D+00 -0.168567 -0.388141 Vib (Bot) 19 0.615459D+00 -0.210801 -0.485387 Vib (Bot) 20 0.572510D+00 -0.242217 -0.557725 Vib (Bot) 21 0.483650D+00 -0.315469 -0.726394 Vib (Bot) 22 0.433518D+00 -0.362993 -0.835822 Vib (Bot) 23 0.416790D+00 -0.380083 -0.875174 Vib (Bot) 24 0.412136D+00 -0.384959 -0.886401 Vib (Bot) 25 0.380085D+00 -0.420119 -0.967361 Vib (Bot) 26 0.336810D+00 -0.472615 -1.088237 Vib (Bot) 27 0.312635D+00 -0.504963 -1.162720 Vib (Bot) 28 0.306192D+00 -0.514007 -1.183544 Vib (Bot) 29 0.281005D+00 -0.551286 -1.269383 Vib (Bot) 30 0.260719D+00 -0.583827 -1.344311 Vib (Bot) 31 0.259362D+00 -0.586094 -1.349530 Vib (Bot) 32 0.240807D+00 -0.618331 -1.423761 Vib (V=0) 0.915102D+08 7.961469 18.331961 Vib (V=0) 1 0.953237D+01 0.979201 2.254693 Vib (V=0) 2 0.762193D+01 0.882065 2.031029 Vib (V=0) 3 0.472134D+01 0.674065 1.552093 Vib (V=0) 4 0.440585D+01 0.644030 1.482934 Vib (V=0) 5 0.401058D+01 0.603207 1.388936 Vib (V=0) 6 0.268622D+01 0.429141 0.988134 Vib (V=0) 7 0.249793D+01 0.397580 0.915462 Vib (V=0) 8 0.204292D+01 0.310252 0.714381 Vib (V=0) 9 0.197513D+01 0.295596 0.680634 Vib (V=0) 10 0.184775D+01 0.266642 0.613967 Vib (V=0) 11 0.175551D+01 0.244404 0.562761 Vib (V=0) 12 0.166425D+01 0.221218 0.509374 Vib (V=0) 13 0.162568D+01 0.211034 0.485924 Vib (V=0) 14 0.159692D+01 0.203284 0.468079 Vib (V=0) 15 0.140164D+01 0.146636 0.337641 Vib (V=0) 16 0.138333D+01 0.140926 0.324495 Vib (V=0) 17 0.134792D+01 0.129664 0.298563 Vib (V=0) 18 0.134268D+01 0.127973 0.294670 Vib (V=0) 19 0.129296D+01 0.111586 0.256936 Vib (V=0) 20 0.126011D+01 0.100409 0.231199 Vib (V=0) 21 0.119564D+01 0.077601 0.178683 Vib (V=0) 22 0.116177D+01 0.065120 0.149944 Vib (V=0) 23 0.115093D+01 0.061050 0.140573 Vib (V=0) 24 0.114796D+01 0.059928 0.137989 Vib (V=0) 25 0.112806D+01 0.052334 0.120503 Vib (V=0) 26 0.110286D+01 0.042521 0.097907 Vib (V=0) 27 0.108970D+01 0.037305 0.085898 Vib (V=0) 28 0.108630D+01 0.035952 0.082782 Vib (V=0) 29 0.107355D+01 0.030824 0.070974 Vib (V=0) 30 0.106389D+01 0.026898 0.061934 Vib (V=0) 31 0.106327D+01 0.026642 0.061345 Vib (V=0) 32 0.105497D+01 0.023239 0.053509 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.237910D+09 8.376412 19.287402 Rotational 0.126489D+08 7.102053 16.353081 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000988 0.000001624 0.000002147 2 6 -0.000000988 0.000001163 0.000001420 3 6 -0.000000358 0.000000888 0.000001269 4 6 0.000000270 0.000001106 0.000001640 5 6 0.000000170 0.000001584 0.000002355 6 6 -0.000000418 0.000001827 0.000002546 7 1 -0.000001396 0.000001773 0.000002267 8 1 -0.000001303 0.000000986 0.000001166 9 1 0.000000625 0.000000968 0.000001546 10 1 0.000000556 0.000001745 0.000002661 11 1 -0.000000463 0.000002161 0.000003029 12 7 -0.000000273 0.000000554 0.000000635 13 7 -0.000000051 0.000000249 0.000000361 14 8 -0.000000225 0.000000300 0.000000312 15 6 0.000000266 -0.000000180 -0.000000101 16 6 0.000000420 -0.000000476 -0.000000598 17 6 -0.000000481 0.000000436 0.000000513 18 6 0.000000132 -0.000000219 -0.000000311 19 6 -0.000000175 0.000000176 0.000000261 20 6 0.000000305 -0.000000728 -0.000001054 21 6 0.000000612 -0.000001202 -0.000001632 22 6 0.000000471 -0.000001195 -0.000001662 23 6 0.000000156 -0.000000794 -0.000001118 24 1 0.000000642 -0.000000803 -0.000001014 25 1 -0.000000086 -0.000000493 -0.000000797 26 1 0.000000827 -0.000000363 -0.000000331 27 1 -0.000000127 0.000000254 0.000000357 28 1 -0.000000959 0.000000383 0.000000327 29 1 -0.000000430 0.000000775 0.000001019 30 7 0.000000302 -0.000000519 -0.000000885 31 7 0.000000105 -0.000000527 -0.000000719 32 8 0.000000933 -0.000001668 -0.000001970 33 6 0.000000565 -0.000001590 -0.000002079 34 6 0.000000418 -0.000001418 -0.000001995 35 6 0.000000090 -0.000001017 -0.000001459 36 6 -0.000000010 -0.000000662 -0.000001019 37 1 -0.000000275 -0.000000368 -0.000000565 38 1 -0.000000135 -0.000000230 -0.000000299 39 1 -0.000000045 -0.000000943 -0.000001366 40 1 0.000000825 -0.000001871 -0.000002530 41 1 0.000000498 -0.000001687 -0.000002327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003029 RMS 0.000001113 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000273 RMS 0.000000052 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 --- 0.00155 0.00212 0.00230 0.00466 0.00523 Eigenvalues --- 0.00942 0.01003 0.01039 0.01315 0.01482 Eigenvalues --- 0.01574 0.01657 0.01712 0.01719 0.01763 Eigenvalues --- 0.01856 0.01874 0.02040 0.02163 0.02192 Eigenvalues --- 0.02297 0.02386 0.02392 0.02480 0.02681 Eigenvalues --- 0.02702 0.02838 0.02841 0.02849 0.02977 Eigenvalues --- 0.02995 0.04239 0.04433 0.05690 0.05756 Eigenvalues --- 0.06122 0.06181 0.08346 0.10721 0.10824 Eigenvalues --- 0.10971 0.11302 0.11360 0.11630 0.12185 Eigenvalues --- 0.12350 0.12409 0.12417 0.12670 0.12927 Eigenvalues --- 0.13408 0.14652 0.15573 0.15766 0.16540 Eigenvalues --- 0.17196 0.17392 0.17693 0.17890 0.18426 Eigenvalues --- 0.18484 0.19251 0.19291 0.19509 0.19770 Eigenvalues --- 0.19954 0.20821 0.21516 0.21699 0.23493 Eigenvalues --- 0.23858 0.24232 0.25280 0.26554 0.28206 Eigenvalues --- 0.29253 0.30757 0.31222 0.32041 0.33378 Eigenvalues --- 0.33538 0.33695 0.34289 0.34477 0.35074 Eigenvalues --- 0.35357 0.35517 0.35796 0.35971 0.36045 Eigenvalues --- 0.36077 0.36148 0.36319 0.36336 0.36429 Eigenvalues --- 0.36453 0.36601 0.36737 0.37664 0.39664 Eigenvalues --- 0.40079 0.41657 0.41750 0.42340 0.43465 Eigenvalues --- 0.43891 0.44991 0.46776 0.46923 0.47207 Eigenvalues --- 0.49792 0.50690 0.51348 0.64396 0.72047 Eigenvalues --- 0.79679 1.24157 Angle between quadratic step and forces= 71.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63561 0.00000 0.00000 0.00000 0.00000 2.63561 R2 2.63971 -0.00000 0.00000 -0.00000 -0.00000 2.63971 R3 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R4 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R5 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 R6 2.64532 -0.00000 0.00000 -0.00000 -0.00000 2.64532 R7 2.69596 0.00000 0.00000 0.00000 0.00000 2.69596 R8 2.63619 -0.00000 0.00000 -0.00000 -0.00000 2.63619 R9 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R10 2.63939 -0.00000 0.00000 0.00000 0.00000 2.63939 R11 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R12 2.05121 -0.00000 0.00000 -0.00000 -0.00000 2.05121 R13 2.65590 -0.00000 0.00000 0.00000 0.00000 2.65590 R14 2.64495 0.00000 0.00000 -0.00000 -0.00000 2.64495 R15 2.57896 0.00000 0.00000 0.00000 0.00000 2.57896 R16 2.77088 0.00000 0.00000 0.00000 0.00000 2.77088 R17 2.34948 0.00000 0.00000 -0.00000 -0.00000 2.34948 R18 2.81501 -0.00000 0.00000 -0.00000 -0.00000 2.81501 R19 2.62496 0.00000 0.00000 -0.00000 -0.00000 2.62496 R20 2.05989 -0.00000 0.00000 -0.00000 -0.00000 2.05989 R21 2.07077 -0.00000 0.00000 -0.00000 -0.00000 2.07077 R22 2.06755 0.00000 0.00000 0.00000 0.00000 2.06755 R23 2.05798 -0.00000 0.00000 0.00000 0.00000 2.05798 R24 2.06969 0.00000 0.00000 0.00000 0.00000 2.06969 R25 2.05803 0.00000 0.00000 -0.00000 -0.00000 2.05803 R26 2.76490 0.00000 0.00000 0.00000 0.00000 2.76490 R27 2.60596 -0.00000 0.00000 -0.00000 -0.00000 2.60596 R28 2.88873 0.00000 0.00000 0.00000 0.00000 2.88873 R29 2.43065 -0.00000 0.00000 -0.00000 -0.00000 2.43065 R30 2.61559 -0.00000 0.00000 -0.00000 -0.00000 2.61559 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.31499 0.00000 0.00000 0.00000 0.00000 2.31499 R33 2.66997 0.00000 0.00000 0.00000 0.00000 2.66997 R34 2.63732 -0.00000 0.00000 -0.00000 -0.00000 2.63732 R35 2.62424 -0.00000 0.00000 0.00000 0.00000 2.62424 R36 2.63718 0.00000 0.00000 -0.00000 -0.00000 2.63718 R37 1.93726 0.00000 0.00000 0.00000 0.00000 1.93726 R38 2.63412 0.00000 0.00000 0.00000 0.00000 2.63412 R39 2.05222 -0.00000 0.00000 -0.00000 -0.00000 2.05222 R40 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635 R41 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R42 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R43 2.05257 -0.00000 0.00000 -0.00000 -0.00000 2.05257 R44 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 A1 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A2 2.08453 -0.00000 0.00000 -0.00000 -0.00000 2.08453 A3 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A4 2.08421 -0.00000 0.00000 -0.00000 -0.00000 2.08421 A5 2.11139 0.00000 0.00000 0.00000 0.00000 2.11139 A6 2.08758 -0.00000 0.00000 -0.00000 -0.00000 2.08758 A7 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A8 2.07074 0.00000 0.00000 0.00000 0.00000 2.07075 A9 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A10 2.08440 0.00000 0.00000 0.00000 0.00000 2.08440 A11 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A12 2.10761 -0.00000 0.00000 -0.00000 -0.00000 2.10761 A13 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A14 2.08448 -0.00000 0.00000 0.00000 0.00000 2.08448 A15 2.09811 0.00000 0.00000 0.00000 0.00000 2.09811 A16 2.09078 -0.00000 0.00000 -0.00000 -0.00000 2.09078 A17 2.09646 -0.00000 0.00000 -0.00000 -0.00000 2.09646 A18 2.09595 0.00000 0.00000 0.00000 0.00000 2.09595 A19 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A20 2.16344 0.00000 0.00000 0.00000 0.00000 2.16344 A21 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A22 1.87417 0.00000 0.00000 -0.00000 -0.00000 1.87417 A23 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 A24 2.14702 0.00000 0.00000 -0.00000 -0.00000 2.14702 A25 2.13172 0.00000 0.00000 -0.00000 -0.00000 2.13172 A26 1.92679 -0.00000 0.00000 -0.00000 -0.00000 1.92679 A27 2.22443 -0.00000 0.00000 0.00000 0.00000 2.22443 A28 1.89332 0.00000 0.00000 0.00000 0.00000 1.89332 A29 1.94393 -0.00000 0.00000 -0.00000 -0.00000 1.94393 A30 1.94463 0.00000 0.00000 -0.00000 -0.00000 1.94463 A31 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A32 1.90672 -0.00000 0.00000 0.00000 0.00000 1.90672 A33 1.88228 0.00000 0.00000 0.00000 0.00000 1.88228 A34 1.88676 0.00000 0.00000 0.00000 0.00000 1.88676 A35 1.94028 -0.00000 0.00000 -0.00000 -0.00000 1.94028 A36 1.90933 0.00000 0.00000 -0.00000 -0.00000 1.90933 A37 1.91754 -0.00000 0.00000 -0.00000 -0.00000 1.91754 A38 1.89472 -0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.91446 0.00000 0.00000 0.00000 0.00000 1.91446 A40 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A41 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A42 2.30700 0.00000 0.00000 -0.00000 -0.00000 2.30700 A43 2.13926 0.00000 0.00000 0.00000 0.00000 2.13927 A44 1.83421 -0.00000 0.00000 -0.00000 -0.00000 1.83421 A45 2.30916 -0.00000 0.00000 -0.00000 -0.00000 2.30915 A46 2.12809 -0.00000 0.00000 -0.00000 -0.00000 2.12809 A47 1.86442 0.00000 0.00000 0.00000 0.00000 1.86442 A48 2.29065 0.00000 0.00000 -0.00000 -0.00000 2.29065 A49 1.82526 -0.00000 0.00000 -0.00000 -0.00000 1.82526 A50 2.19609 -0.00000 0.00000 -0.00000 -0.00000 2.19609 A51 2.26183 0.00000 0.00000 0.00000 0.00000 2.26183 A52 1.87648 0.00000 0.00000 0.00000 0.00000 1.87648 A53 2.29533 0.00000 0.00000 0.00000 0.00000 2.29533 A54 2.11137 -0.00000 0.00000 -0.00000 -0.00000 2.11137 A55 1.92677 -0.00000 0.00000 0.00000 0.00000 1.92677 A56 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762 A57 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879 A58 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083 A59 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A60 2.11275 -0.00000 0.00000 -0.00000 -0.00000 2.11275 A61 2.23539 0.00000 0.00000 0.00000 0.00000 2.23539 A62 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 A63 2.09429 -0.00000 0.00000 0.00000 0.00000 2.09429 A64 2.11795 -0.00000 0.00000 -0.00000 -0.00000 2.11795 A65 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A66 2.10016 0.00000 0.00000 -0.00000 -0.00000 2.10016 A67 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A68 2.13199 -0.00000 0.00000 -0.00000 -0.00000 2.13199 A69 2.07905 0.00000 0.00000 0.00000 0.00000 2.07905 A70 2.07214 -0.00000 0.00000 -0.00000 -0.00000 2.07214 A71 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144 A72 2.11744 -0.00000 0.00000 -0.00000 -0.00000 2.11744 A73 2.11431 0.00000 0.00000 0.00000 0.00000 2.11431 D1 -0.01999 0.00000 0.00000 0.00000 0.00000 -0.01999 D2 3.12428 -0.00000 0.00000 -0.00000 -0.00000 3.12428 D3 3.13615 0.00000 0.00000 0.00000 0.00000 3.13615 D4 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D5 0.01183 -0.00000 0.00000 0.00000 0.00000 0.01183 D6 -3.12861 0.00000 0.00000 0.00000 0.00000 -3.12861 D7 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D8 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D9 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D10 -3.11967 -0.00000 0.00000 -0.00000 -0.00000 -3.11967 D11 -3.13668 0.00000 0.00000 0.00000 0.00000 -3.13668 D12 0.01928 -0.00000 0.00000 -0.00000 -0.00000 0.01928 D13 0.01296 -0.00000 0.00000 -0.00000 -0.00000 0.01296 D14 -3.12187 -0.00000 0.00000 -0.00000 -0.00000 -3.12187 D15 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 D17 -2.54969 0.00000 0.00000 0.00000 0.00000 -2.54969 D18 1.12902 0.00000 0.00000 0.00000 0.00000 1.12902 D19 0.60630 0.00000 0.00000 -0.00000 -0.00000 0.60630 D20 -1.99817 0.00000 0.00000 0.00000 0.00000 -1.99817 D21 -0.02125 0.00000 0.00000 0.00000 0.00000 -0.02125 D22 3.13437 -0.00000 0.00000 -0.00000 -0.00000 3.13437 D23 3.11352 0.00000 0.00000 0.00000 0.00000 3.11352 D24 -0.01405 -0.00000 0.00000 0.00000 0.00000 -0.01405 D25 0.00900 -0.00000 0.00000 -0.00000 -0.00000 0.00900 D26 -3.13375 -0.00000 0.00000 -0.00000 -0.00000 -3.13375 D27 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D28 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D29 -2.79272 -0.00000 0.00000 0.00000 0.00000 -2.79272 D30 0.98950 -0.00000 0.00000 0.00000 0.00000 0.98950 D31 -0.11903 0.00000 0.00000 0.00000 0.00000 -0.11902 D32 -2.62000 0.00000 0.00000 0.00000 0.00000 -2.61999 D33 -0.36945 -0.00000 0.00000 -0.00000 -0.00000 -0.36945 D34 2.74037 -0.00000 0.00000 -0.00000 -0.00000 2.74037 D35 -3.02056 -0.00000 0.00000 -0.00000 -0.00000 -3.02056 D36 0.08926 -0.00000 0.00000 -0.00000 -0.00000 0.08926 D37 -3.01949 -0.00000 0.00000 -0.00000 -0.00000 -3.01949 D38 0.10038 -0.00000 0.00000 -0.00000 -0.00000 0.10037 D39 -0.56519 -0.00000 0.00000 -0.00000 -0.00000 -0.56519 D40 2.55467 -0.00000 0.00000 -0.00000 -0.00000 2.55467 D41 -3.02881 -0.00000 0.00000 0.00001 0.00001 -3.02881 D42 1.14837 0.00000 0.00000 0.00001 0.00001 1.14837 D43 -0.96859 0.00000 0.00000 0.00001 0.00001 -0.96859 D44 0.86087 0.00000 0.00000 0.00001 0.00001 0.86088 D45 -1.24513 0.00000 0.00000 0.00001 0.00001 -1.24512 D46 2.92109 0.00000 0.00000 0.00001 0.00001 2.92110 D47 -2.99120 -0.00000 0.00000 -0.00001 -0.00001 -2.99121 D48 1.21096 -0.00000 0.00000 -0.00001 -0.00001 1.21095 D49 -0.89166 -0.00000 0.00000 -0.00001 -0.00001 -0.89167 D50 0.17605 -0.00000 0.00000 -0.00001 -0.00001 0.17605 D51 -1.90498 0.00000 0.00000 -0.00001 -0.00001 -1.90498 D52 2.27559 0.00000 0.00000 -0.00001 -0.00001 2.27559 D53 -0.04519 0.00000 0.00000 0.00000 0.00000 -0.04519 D54 3.07703 0.00000 0.00000 0.00000 0.00000 3.07703 D55 3.07322 -0.00000 0.00000 -0.00000 -0.00000 3.07322 D56 -0.08775 0.00000 0.00000 0.00000 0.00000 -0.08774 D57 -0.02789 -0.00000 0.00000 0.00000 0.00000 -0.02789 D58 3.07750 0.00000 0.00000 0.00000 0.00000 3.07750 D59 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D60 -0.04166 -0.00000 0.00000 -0.00000 -0.00000 -0.04166 D61 3.10099 -0.00000 0.00000 -0.00001 -0.00001 3.10098 D62 -0.06562 -0.00000 0.00000 -0.00000 -0.00000 -0.06562 D63 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 D64 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D65 0.00943 0.00000 0.00000 0.00000 0.00000 0.00943 D66 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D67 -3.12864 0.00000 0.00000 0.00000 0.00000 -3.12863 D68 0.00417 0.00000 0.00000 0.00000 0.00000 0.00417 D69 -0.01461 -0.00000 0.00000 -0.00000 -0.00000 -0.01461 D70 -3.07540 -0.00000 0.00000 -0.00000 -0.00000 -3.07540 D71 3.13477 0.00000 0.00000 0.00000 0.00000 3.13477 D72 0.07399 0.00000 0.00000 0.00000 0.00000 0.07399 D73 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D74 3.13775 -0.00000 0.00000 -0.00000 -0.00000 3.13775 D75 3.13936 -0.00000 0.00000 -0.00000 -0.00000 3.13936 D76 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D77 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00774 D78 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D79 3.13625 -0.00000 0.00000 0.00000 0.00000 3.13625 D80 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D81 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13712 D82 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D83 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D84 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D85 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D86 3.06810 0.00000 0.00000 0.00000 0.00000 3.06810 D87 -3.13012 -0.00000 0.00000 -0.00000 -0.00000 -3.13012 D88 -0.07649 -0.00000 0.00000 -0.00000 -0.00000 -0.07649 D89 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D90 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D91 -3.13661 0.00000 0.00000 0.00000 0.00000 -3.13661 D92 0.00427 0.00000 0.00000 -0.00000 -0.00000 0.00427 D93 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D94 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D95 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D96 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115 D97 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D98 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D99 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D100 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D101 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D102 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D103 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D104 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-3.159679D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3947 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3969 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0855 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3983 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0833 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3998 -DE/DX = 0.0 ! ! R7 R(3,12) 1.4266 -DE/DX = 0.0 ! ! R8 R(4,5) 1.395 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0848 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3967 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0855 -DE/DX = 0.0 ! ! R12 R(6,11) 1.0855 -DE/DX = 0.0 ! ! R13 R(12,13) 1.4054 -DE/DX = 0.0 ! ! R14 R(12,19) 1.3996 -DE/DX = 0.0 ! ! R15 R(13,15) 1.3647 -DE/DX = 0.0 ! ! R16 R(13,17) 1.4663 -DE/DX = 0.0 ! ! R17 R(14,19) 1.2433 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4896 -DE/DX = 0.0 ! ! R19 R(15,18) 1.3891 -DE/DX = 0.0 ! ! R20 R(16,24) 1.09 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0958 -DE/DX = 0.0 ! ! R22 R(16,26) 1.0941 -DE/DX = 0.0 ! ! R23 R(17,27) 1.089 -DE/DX = 0.0 ! ! R24 R(17,28) 1.0952 -DE/DX = 0.0 ! ! R25 R(17,29) 1.0891 -DE/DX = 0.0 ! ! R26 R(18,19) 1.4631 -DE/DX = 0.0 ! ! R27 R(18,30) 1.379 -DE/DX = 0.0 ! ! R28 R(20,21) 1.5287 -DE/DX = 0.0 ! ! R29 R(20,30) 1.2862 -DE/DX = 0.0 ! ! R30 R(20,31) 1.3841 -DE/DX = 0.0 ! ! R31 R(21,22) 1.4669 -DE/DX = 0.0 ! ! R32 R(21,32) 1.225 -DE/DX = 0.0 ! ! R33 R(22,23) 1.4129 -DE/DX = 0.0 ! ! R34 R(22,33) 1.3956 -DE/DX = 0.0 ! ! R35 R(23,31) 1.3887 -DE/DX = 0.0 ! ! R36 R(23,36) 1.3955 -DE/DX = 0.0 ! ! R37 R(31,38) 1.0252 -DE/DX = 0.0 ! ! R38 R(33,34) 1.3939 -DE/DX = 0.0 ! ! R39 R(33,40) 1.086 -DE/DX = 0.0 ! ! R40 R(34,35) 1.4057 -DE/DX = 0.0 ! ! R41 R(34,41) 1.0849 -DE/DX = 0.0 ! ! R42 R(35,36) 1.3975 -DE/DX = 0.0 ! ! R43 R(35,39) 1.0862 -DE/DX = 0.0 ! ! R44 R(36,37) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4085 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.4349 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1513 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4166 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.9736 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6096 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.5886 -DE/DX = 0.0 ! ! A8 A(2,3,12) 118.6449 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.7613 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.4274 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.8143 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.7572 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.3499 -DE/DX = 0.0 ! ! A14 A(4,5,10) 119.4321 -DE/DX = 0.0 ! ! A15 A(6,5,10) 120.2131 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7929 -DE/DX = 0.0 ! ! A17 A(1,6,11) 120.1181 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.089 -DE/DX = 0.0 ! ! A19 A(3,12,13) 119.9674 -DE/DX = 0.0 ! ! A20 A(3,12,19) 123.9562 -DE/DX = 0.0 ! ! A21 A(13,12,19) 109.7784 -DE/DX = 0.0 ! ! A22 A(12,13,15) 107.3818 -DE/DX = 0.0 ! ! A23 A(12,13,17) 117.1152 -DE/DX = 0.0 ! ! A24 A(15,13,17) 123.0153 -DE/DX = 0.0 ! ! A25 A(13,15,16) 122.1387 -DE/DX = 0.0 ! ! A26 A(13,15,18) 110.3972 -DE/DX = 0.0 ! ! A27 A(16,15,18) 127.4506 -DE/DX = 0.0 ! ! A28 A(15,16,24) 108.4794 -DE/DX = 0.0 ! ! A29 A(15,16,25) 111.3789 -DE/DX = 0.0 ! ! A30 A(15,16,26) 111.4191 -DE/DX = 0.0 ! ! A31 A(24,16,25) 108.408 -DE/DX = 0.0 ! ! A32 A(24,16,26) 109.2472 -DE/DX = 0.0 ! ! A33 A(25,16,26) 107.8468 -DE/DX = 0.0 ! ! A34 A(13,17,27) 108.1033 -DE/DX = 0.0 ! ! A35 A(13,17,28) 111.1697 -DE/DX = 0.0 ! ! A36 A(13,17,29) 109.3967 -DE/DX = 0.0 ! ! A37 A(27,17,28) 109.8672 -DE/DX = 0.0 ! ! A38 A(27,17,29) 108.5595 -DE/DX = 0.0 ! ! A39 A(28,17,29) 109.6903 -DE/DX = 0.0 ! ! A40 A(15,18,19) 106.9274 -DE/DX = 0.0 ! ! A41 A(15,18,30) 120.8792 -DE/DX = 0.0 ! ! A42 A(19,18,30) 132.1815 -DE/DX = 0.0 ! ! A43 A(12,19,14) 122.5708 -DE/DX = 0.0 ! ! A44 A(12,19,18) 105.0925 -DE/DX = 0.0 ! ! A45 A(14,19,18) 132.3048 -DE/DX = 0.0 ! ! A46 A(21,20,30) 121.9304 -DE/DX = 0.0 ! ! A47 A(21,20,31) 106.8234 -DE/DX = 0.0 ! ! A48 A(30,20,31) 131.2447 -DE/DX = 0.0 ! ! A49 A(20,21,22) 104.5799 -DE/DX = 0.0 ! ! A50 A(20,21,32) 125.8267 -DE/DX = 0.0 ! ! A51 A(22,21,32) 129.5934 -DE/DX = 0.0 ! ! A52 A(21,22,23) 107.5142 -DE/DX = 0.0 ! ! A53 A(21,22,33) 131.5128 -DE/DX = 0.0 ! ! A54 A(23,22,33) 120.9728 -DE/DX = 0.0 ! ! A55 A(22,23,31) 110.396 -DE/DX = 0.0 ! ! A56 A(22,23,36) 120.7578 -DE/DX = 0.0 ! ! A57 A(31,23,36) 128.846 -DE/DX = 0.0 ! ! A58 A(18,30,20) 126.6712 -DE/DX = 0.0 ! ! A59 A(20,31,23) 110.6797 -DE/DX = 0.0 ! ! A60 A(20,31,38) 121.0514 -DE/DX = 0.0 ! ! A61 A(23,31,38) 128.0783 -DE/DX = 0.0 ! ! A62 A(22,33,34) 118.656 -DE/DX = 0.0 ! ! A63 A(22,33,40) 119.9941 -DE/DX = 0.0 ! ! A64 A(34,33,40) 121.3499 -DE/DX = 0.0 ! ! A65 A(33,34,35) 119.9206 -DE/DX = 0.0 ! ! A66 A(33,34,41) 120.3305 -DE/DX = 0.0 ! ! A67 A(35,34,41) 119.7489 -DE/DX = 0.0 ! ! A68 A(34,35,36) 122.1539 -DE/DX = 0.0 ! ! A69 A(34,35,39) 119.121 -DE/DX = 0.0 ! ! A70 A(36,35,39) 118.7251 -DE/DX = 0.0 ! ! A71 A(23,36,35) 117.5387 -DE/DX = 0.0 ! ! A72 A(23,36,37) 121.3203 -DE/DX = 0.0 ! ! A73 A(35,36,37) 121.141 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1452 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.0082 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.688 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1586 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6777 -DE/DX = 0.0 ! ! D6 D(2,1,6,11) -179.2559 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.8385 -DE/DX = 0.0 ! ! D8 D(7,1,6,11) -0.0951 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.4325 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -178.7439 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.7188 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) 1.1049 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.7428 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -178.8699 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 179.9016 -DE/DX = 0.0 ! ! D16 D(12,3,4,9) 0.2889 -DE/DX = 0.0 ! ! D17 D(2,3,12,13) -146.0868 -DE/DX = 0.0 ! ! D18 D(2,3,12,19) 64.6881 -DE/DX = 0.0 ! ! D19 D(4,3,12,13) 34.7383 -DE/DX = 0.0 ! ! D20 D(4,3,12,19) -114.4868 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.2173 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) 179.5863 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 178.3917 -DE/DX = 0.0 ! ! D24 D(9,4,5,10) -0.8047 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.5157 -DE/DX = 0.0 ! ! D26 D(4,5,6,11) -179.5507 -DE/DX = 0.0 ! ! D27 D(10,5,6,1) 179.7058 -DE/DX = 0.0 ! ! D28 D(10,5,6,11) -0.3606 -DE/DX = 0.0 ! ! D29 D(3,12,13,15) -160.0109 -DE/DX = 0.0 ! ! D30 D(3,12,13,17) 56.6941 -DE/DX = 0.0 ! ! D31 D(19,12,13,15) -6.8197 -DE/DX = 0.0 ! ! D32 D(19,12,13,17) -150.1148 -DE/DX = 0.0 ! ! D33 D(3,12,19,14) -21.1678 -DE/DX = 0.0 ! ! D34 D(3,12,19,18) 157.0118 -DE/DX = 0.0 ! ! D35 D(13,12,19,14) -173.0654 -DE/DX = 0.0 ! ! D36 D(13,12,19,18) 5.1142 -DE/DX = 0.0 ! ! D37 D(12,13,15,16) -173.0038 -DE/DX = 0.0 ! ! D38 D(12,13,15,18) 5.7511 -DE/DX = 0.0 ! ! D39 D(17,13,15,16) -32.383 -DE/DX = 0.0 ! ! D40 D(17,13,15,18) 146.3719 -DE/DX = 0.0 ! ! D41 D(12,13,17,27) -173.5383 -DE/DX = 0.0 ! ! D42 D(12,13,17,28) 65.7966 -DE/DX = 0.0 ! ! D43 D(12,13,17,29) -55.4963 -DE/DX = 0.0 ! ! D44 D(15,13,17,27) 49.3243 -DE/DX = 0.0 ! ! D45 D(15,13,17,28) -71.3408 -DE/DX = 0.0 ! ! D46 D(15,13,17,29) 167.3663 -DE/DX = 0.0 ! ! D47 D(13,15,16,24) -171.3832 -DE/DX = 0.0 ! ! D48 D(13,15,16,25) 69.3826 -DE/DX = 0.0 ! ! D49 D(13,15,16,26) -51.0884 -DE/DX = 0.0 ! ! D50 D(18,15,16,24) 10.0869 -DE/DX = 0.0 ! ! D51 D(18,15,16,25) -109.1472 -DE/DX = 0.0 ! ! D52 D(18,15,16,26) 130.3817 -DE/DX = 0.0 ! ! D53 D(13,15,18,19) -2.5894 -DE/DX = 0.0 ! ! D54 D(13,15,18,30) 176.3007 -DE/DX = 0.0 ! ! D55 D(16,15,18,19) 176.0825 -DE/DX = 0.0 ! ! D56 D(16,15,18,30) -5.0275 -DE/DX = 0.0 ! ! D57 D(15,18,19,12) -1.5981 -DE/DX = 0.0 ! ! D58 D(15,18,19,14) 176.3275 -DE/DX = 0.0 ! ! D59 D(30,18,19,12) 179.6876 -DE/DX = 0.0 ! ! D60 D(30,18,19,14) -2.3869 -DE/DX = 0.0 ! ! D61 D(15,18,30,20) 177.6735 -DE/DX = 0.0 ! ! D62 D(19,18,30,20) -3.7595 -DE/DX = 0.0 ! ! D63 D(30,20,21,22) -179.8553 -DE/DX = 0.0 ! ! D64 D(30,20,21,32) 0.2063 -DE/DX = 0.0 ! ! D65 D(31,20,21,22) 0.5402 -DE/DX = 0.0 ! ! D66 D(31,20,21,32) -179.3982 -DE/DX = 0.0 ! ! D67 D(21,20,30,18) -179.2576 -DE/DX = 0.0 ! ! D68 D(31,20,30,18) 0.2389 -DE/DX = 0.0 ! ! D69 D(21,20,31,23) -0.8373 -DE/DX = 0.0 ! ! D70 D(21,20,31,38) -176.2073 -DE/DX = 0.0 ! ! D71 D(30,20,31,23) 179.6091 -DE/DX = 0.0 ! ! D72 D(30,20,31,38) 4.2391 -DE/DX = 0.0 ! ! D73 D(20,21,22,23) -0.0628 -DE/DX = 0.0 ! ! D74 D(20,21,22,33) 179.78 -DE/DX = 0.0 ! ! D75 D(32,21,22,23) 179.8723 -DE/DX = 0.0 ! ! D76 D(32,21,22,33) -0.2848 -DE/DX = 0.0 ! ! D77 D(21,22,23,31) -0.4436 -DE/DX = 0.0 ! ! D78 D(21,22,23,36) 179.7123 -DE/DX = 0.0 ! ! D79 D(33,22,23,31) 179.6936 -DE/DX = 0.0 ! ! D80 D(33,22,23,36) -0.1505 -DE/DX = 0.0 ! ! D81 D(21,22,33,34) -179.7434 -DE/DX = 0.0 ! ! D82 D(21,22,33,40) 0.1853 -DE/DX = 0.0 ! ! D83 D(23,22,33,34) 0.0818 -DE/DX = 0.0 ! ! D84 D(23,22,33,40) -179.9895 -DE/DX = 0.0 ! ! D85 D(22,23,31,20) 0.8293 -DE/DX = 0.0 ! ! D86 D(22,23,31,38) 175.7893 -DE/DX = 0.0 ! ! D87 D(36,23,31,20) -179.3427 -DE/DX = 0.0 ! ! D88 D(36,23,31,38) -4.3827 -DE/DX = 0.0 ! ! D89 D(22,23,36,35) 0.0982 -DE/DX = 0.0 ! ! D90 D(22,23,36,37) -179.9431 -DE/DX = 0.0 ! ! D91 D(31,23,36,35) -179.7143 -DE/DX = 0.0 ! ! D92 D(31,23,36,37) 0.2445 -DE/DX = 0.0 ! ! D93 D(22,33,34,35) 0.0325 -DE/DX = 0.0 ! ! D94 D(22,33,34,41) 179.9934 -DE/DX = 0.0 ! ! D95 D(40,33,34,35) -179.8952 -DE/DX = 0.0 ! ! D96 D(40,33,34,41) 0.0657 -DE/DX = 0.0 ! ! D97 D(33,34,35,36) -0.0836 -DE/DX = 0.0 ! ! D98 D(33,34,35,39) 179.9407 -DE/DX = 0.0 ! ! D99 D(41,34,35,36) 179.9553 -DE/DX = 0.0 ! ! D100 D(41,34,35,39) -0.0204 -DE/DX = 0.0 ! ! D101 D(34,35,36,23) 0.017 -DE/DX = 0.0 ! ! D102 D(34,35,36,37) -179.9418 -DE/DX = 0.0 ! ! D103 D(39,35,36,23) 179.9928 -DE/DX = 0.0 ! ! 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IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 5 hours 29 minutes 9.1 seconds. File lengths (MBytes): RWF= 1890 Int= 0 D2E= 0 Chk= 42 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 1 12:14:33 2024.