| 1 | Entering Gaussian System, Link 0=g09
|
|---|
| 2 | Initial command:
|
|---|
| 3 | /opt/chemistry/gaussian/g09.E/l1.exe "/scr/Gau-17913.inp" -scrdir="/scr/"
|
|---|
| 4 | Entering Link 1 = /opt/chemistry/gaussian/g09.E/l1.exe PID= 17914.
|
|---|
| 5 |
|
|---|
| 6 | Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2015,
|
|---|
| 7 | Gaussian, Inc. All Rights Reserved.
|
|---|
| 8 |
|
|---|
| 9 | This is part of the Gaussian(R) 09 program. It is based on
|
|---|
| 10 | the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
|---|
| 11 | the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
|---|
| 12 | the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
|---|
| 13 | the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
|---|
| 14 | the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
|---|
| 15 | the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
|---|
| 16 | the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
|---|
| 17 | University), and the Gaussian 82(TM) system (copyright 1983,
|
|---|
| 18 | Carnegie Mellon University). Gaussian is a federally registered
|
|---|
| 19 | trademark of Gaussian, Inc.
|
|---|
| 20 |
|
|---|
| 21 | This software contains proprietary and confidential information,
|
|---|
| 22 | including trade secrets, belonging to Gaussian, Inc.
|
|---|
| 23 |
|
|---|
| 24 | This software is provided under written license and may be
|
|---|
| 25 | used, copied, transmitted, or stored only in accord with that
|
|---|
| 26 | written license.
|
|---|
| 27 |
|
|---|
| 28 | The following legend is applicable only to US Government
|
|---|
| 29 | contracts under FAR:
|
|---|
| 30 |
|
|---|
| 31 | RESTRICTED RIGHTS LEGEND
|
|---|
| 32 |
|
|---|
| 33 | Use, reproduction and disclosure by the US Government is
|
|---|
| 34 | subject to restrictions as set forth in subparagraphs (a)
|
|---|
| 35 | and (c) of the Commercial Computer Software - Restricted
|
|---|
| 36 | Rights clause in FAR 52.227-19.
|
|---|
| 37 |
|
|---|
| 38 | Gaussian, Inc.
|
|---|
| 39 | 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
|---|
| 40 |
|
|---|
| 41 |
|
|---|
| 42 | ---------------------------------------------------------------
|
|---|
| 43 | Warning -- This program may not be used in any manner that
|
|---|
| 44 | competes with the business of Gaussian, Inc. or will provide
|
|---|
| 45 | assistance to any competitor of Gaussian, Inc. The licensee
|
|---|
| 46 | of this program is prohibited from giving any competitor of
|
|---|
| 47 | Gaussian, Inc. access to this program. By using this program,
|
|---|
| 48 | the user acknowledges that Gaussian, Inc. is engaged in the
|
|---|
| 49 | business of creating and licensing software in the field of
|
|---|
| 50 | computational chemistry and represents and warrants to the
|
|---|
| 51 | licensee that it is not a competitor of Gaussian, Inc. and that
|
|---|
| 52 | it will not use this program in any manner prohibited above.
|
|---|
| 53 | ---------------------------------------------------------------
|
|---|
| 54 |
|
|---|
| 55 |
|
|---|
| 56 | Cite this work as:
|
|---|
| 57 | Gaussian 09, Revision E.01,
|
|---|
| 58 | M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
|---|
| 59 | M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
|
|---|
| 60 | G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
|---|
| 61 | A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
|
|---|
| 62 | M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
|---|
| 63 | Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
|---|
| 64 | J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
|---|
| 65 | K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
|---|
| 66 | K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
|---|
| 67 | M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
|---|
| 68 | V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
|---|
| 69 | O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
|---|
| 70 | R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
|
|---|
| 71 | P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
|---|
| 72 | O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
|
|---|
| 73 | and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
|
|---|
| 74 |
|
|---|
| 75 | ******************************************
|
|---|
| 76 | Gaussian 09: ES64L-G09RevE.01 30-Nov-2015
|
|---|
| 77 | 1-Aug-2024
|
|---|
| 78 | ******************************************
|
|---|
| 79 | %nprocshared=8
|
|---|
| 80 | Will use up to 8 processors via shared memory.
|
|---|
| 81 | %mem=6GB
|
|---|
| 82 | %chk=L6_sob.chk
|
|---|
| 83 | ----------------------------------------------------------------------
|
|---|
| 84 | # opt=readfc freq ub3lyp/6-31g(d,p) scrf=(cpcm,solvent=ethanol) guess=
|
|---|
| 85 | read scf=qc geom=allcheck
|
|---|
| 86 | ----------------------------------------------------------------------
|
|---|
| 87 | 1/10=3,14=-1,18=20,19=15,26=3,29=7,38=1/1,3;
|
|---|
| 88 | 2/9=110,12=2,40=1/2;
|
|---|
| 89 | 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;
|
|---|
| 90 | 4/5=1/1;
|
|---|
| 91 | 5/5=2,8=3,38=6,53=4/8;
|
|---|
| 92 | 6/7=2,8=2,9=2,10=2,28=1/1;
|
|---|
| 93 | 7//1,2,3,16;
|
|---|
| 94 | 1/14=-1,18=20,19=15,26=3/3(2);
|
|---|
| 95 | 2/9=110/2;
|
|---|
| 96 | 99//99;
|
|---|
| 97 | 2/9=110/2;
|
|---|
| 98 | 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;
|
|---|
| 99 | 4/5=5,16=3,69=1/1;
|
|---|
| 100 | 5/5=2,8=3,38=5,53=4/8;
|
|---|
| 101 | 7//1,2,3,16;
|
|---|
| 102 | 1/14=-1,18=20,19=15,26=3/3(-5);
|
|---|
| 103 | 2/9=110/2;
|
|---|
| 104 | 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
|
|---|
| 105 | 99/9=1/99;
|
|---|
| 106 | Structure from the checkpoint file: "L6_sob.chk"
|
|---|
| 107 | ------
|
|---|
| 108 | L6_sob
|
|---|
| 109 | ------
|
|---|
| 110 | Charge = 0 Multiplicity = 1
|
|---|
| 111 | Redundant internal coordinates found in file.
|
|---|
| 112 | C,0,0.3782607965,-3.2840266739,-0.7475794306
|
|---|
| 113 | C,0,1.7246506841,-3.5372077432,-0.4861724401
|
|---|
| 114 | C,0,2.1609963932,-3.6319589746,0.838893255
|
|---|
| 115 | C,0,1.2582077991,-3.4841609541,1.8984610698
|
|---|
| 116 | C,0,-0.0901806541,-3.2558052018,1.6232163127
|
|---|
| 117 | C,0,-0.5328159451,-3.149811025,0.302750439
|
|---|
| 118 | H,0,0.040115289,-3.2053370666,-1.7761115413
|
|---|
| 119 | H,0,2.4361601749,-3.6588445453,-1.2939737623
|
|---|
| 120 | H,0,1.6135192177,-3.5418142996,2.9218332905
|
|---|
| 121 | H,0,-0.7914923536,-3.1479307507,2.4447658297
|
|---|
| 122 | H,0,-1.581743275,-2.9648168378,0.0936157138
|
|---|
| 123 | N,0,3.5464166369,-3.8643330551,1.0876073545
|
|---|
| 124 | N,0,3.9413598781,-4.63757126,2.1927493284
|
|---|
| 125 | O,0,4.4163188943,-2.0780844149,-0.1085655563
|
|---|
| 126 | C,0,5.2464820274,-4.3369756539,2.4550593518
|
|---|
| 127 | C,0,6.0431128393,-5.0828371501,3.4690094151
|
|---|
| 128 | C,0,3.4007112592,-5.9974711406,2.284242765
|
|---|
| 129 | C,0,5.6776427399,-3.2988232543,1.6390277419
|
|---|
| 130 | C,0,4.5629864688,-2.9623228792,0.7530292433
|
|---|
| 131 | C,0,7.4706772275,-1.8420379373,1.0580398849
|
|---|
| 132 | C,0,8.8972218533,-1.3470947209,1.2963463021
|
|---|
| 133 | C,0,9.1002567889,-0.3045892174,0.2845482332
|
|---|
| 134 | C,0,7.9088834031,-0.2051155927,-0.4684674217
|
|---|
| 135 | H,0,6.9937647136,-4.5680330139,3.6084107212
|
|---|
| 136 | H,0,6.2494833278,-6.1074995893,3.1399709945
|
|---|
| 137 | H,0,5.5187022429,-5.1377030397,4.4276717609
|
|---|
| 138 | H,0,3.7045741479,-6.4187071851,3.2414398845
|
|---|
| 139 | H,0,3.7703055134,-6.625832765,1.4668571378
|
|---|
| 140 | H,0,2.3128417812,-5.957146856,2.2529747298
|
|---|
| 141 | N,0,6.9438111374,-2.7700457619,1.776153009
|
|---|
| 142 | N,0,6.9690775131,-1.1191241712,-0.0103670617
|
|---|
| 143 | O,0,9.6657942352,-1.7613928789,2.1556166378
|
|---|
| 144 | C,0,10.1969220738,0.512018259,0.0049529525
|
|---|
| 145 | C,0,10.0955805339,1.4343701714,-1.0352486196
|
|---|
| 146 | C,0,8.9049980513,1.5269666369,-1.7767131739
|
|---|
| 147 | C,0,7.7981474901,0.7163669605,-1.5106351255
|
|---|
| 148 | H,0,6.8874210817,0.8011202928,-2.0941131574
|
|---|
| 149 | H,0,5.9989988937,-1.2373745605,-0.319968709
|
|---|
| 150 | H,0,8.8398831006,2.2509081564,-2.5838364458
|
|---|
| 151 | H,0,11.1049496912,0.4220243842,0.5938176777
|
|---|
| 152 | H,0,10.9314250379,2.0827283396,-1.2759034212
|
|---|
| 153 | Recover connectivity data from disk.
|
|---|
| 154 |
|
|---|
| 155 | GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
|
|---|
| 156 | Berny optimization.
|
|---|
| 157 | Initialization pass.
|
|---|
| 158 | Force constant matrix read from checkpoint file:
|
|---|
| 159 | "L6_sob.chk"
|
|---|
| 160 | ----------------------------
|
|---|
| 161 | ! Initial Parameters !
|
|---|
| 162 | ! (Angstroms and Degrees) !
|
|---|
| 163 | -------------------------- --------------------------
|
|---|
| 164 | ! Name Definition Value Derivative Info. !
|
|---|
| 165 | --------------------------------------------------------------------------------
|
|---|
| 166 | ! R1 R(1,2) 1.3947 D2E/DX2 = 0.4017 !
|
|---|
| 167 | ! R2 R(1,6) 1.3969 D2E/DX2 = 0.3977 !
|
|---|
| 168 | ! R3 R(1,7) 1.0855 D2E/DX2 = 0.3614 !
|
|---|
| 169 | ! R4 R(2,3) 1.3983 D2E/DX2 = 0.3944 !
|
|---|
| 170 | ! R5 R(2,8) 1.0833 D2E/DX2 = 0.3673 !
|
|---|
| 171 | ! R6 R(3,4) 1.3998 D2E/DX2 = 0.3884 !
|
|---|
| 172 | ! R7 R(3,12) 1.4266 D2E/DX2 = 0.3551 !
|
|---|
| 173 | ! R8 R(4,5) 1.395 D2E/DX2 = 0.4011 !
|
|---|
| 174 | ! R9 R(4,9) 1.0848 D2E/DX2 = 0.3636 !
|
|---|
| 175 | ! R10 R(5,6) 1.3967 D2E/DX2 = 0.398 !
|
|---|
| 176 | ! R11 R(5,10) 1.0855 D2E/DX2 = 0.3613 !
|
|---|
| 177 | ! R12 R(6,11) 1.0855 D2E/DX2 = 0.3616 !
|
|---|
| 178 | ! R13 R(12,13) 1.4054 D2E/DX2 = 0.3005 !
|
|---|
| 179 | ! R14 R(12,19) 1.3996 D2E/DX2 = 0.3011 !
|
|---|
| 180 | ! R15 R(13,15) 1.3647 D2E/DX2 = 0.3763 !
|
|---|
| 181 | ! R16 R(13,17) 1.4663 D2E/DX2 = 0.3125 !
|
|---|
| 182 | ! R17 R(14,19) 1.2433 D2E/DX2 = 0.6891 !
|
|---|
| 183 | ! R18 R(15,16) 1.4896 D2E/DX2 = 0.317 !
|
|---|
| 184 | ! R19 R(15,18) 1.3891 D2E/DX2 = 0.3923 !
|
|---|
| 185 | ! R20 R(16,24) 1.09 D2E/DX2 = 0.3523 !
|
|---|
| 186 | ! R21 R(16,25) 1.0958 D2E/DX2 = 0.3371 !
|
|---|
| 187 | ! R22 R(16,26) 1.0941 D2E/DX2 = 0.3413 !
|
|---|
| 188 | ! R23 R(17,27) 1.089 D2E/DX2 = 0.3548 !
|
|---|
| 189 | ! R24 R(17,28) 1.0952 D2E/DX2 = 0.3364 !
|
|---|
| 190 | ! R25 R(17,29) 1.0891 D2E/DX2 = 0.3532 !
|
|---|
| 191 | ! R26 R(18,19) 1.4631 D2E/DX2 = 0.2756 !
|
|---|
| 192 | ! R27 R(18,30) 1.379 D2E/DX2 = 0.4324 !
|
|---|
| 193 | ! R28 R(20,21) 1.5287 D2E/DX2 = 0.2075 !
|
|---|
| 194 | ! R29 R(20,30) 1.2863 D2E/DX2 = 0.6634 !
|
|---|
| 195 | ! R30 R(20,31) 1.3841 D2E/DX2 = 0.3307 !
|
|---|
| 196 | ! R31 R(21,22) 1.4669 D2E/DX2 = 0.2609 !
|
|---|
| 197 | ! R32 R(21,32) 1.225 D2E/DX2 = 0.7795 !
|
|---|
| 198 | ! R33 R(22,23) 1.4129 D2E/DX2 = 0.284 !
|
|---|
| 199 | ! R34 R(22,33) 1.3956 D2E/DX2 = 0.3939 !
|
|---|
| 200 | ! R35 R(23,31) 1.3887 D2E/DX2 = 0.3299 !
|
|---|
| 201 | ! R36 R(23,36) 1.3955 D2E/DX2 = 0.3954 !
|
|---|
| 202 | ! R37 R(31,38) 1.0251 D2E/DX2 = 0.3948 !
|
|---|
| 203 | ! R38 R(33,34) 1.3939 D2E/DX2 = 0.4004 !
|
|---|
| 204 | ! R39 R(33,40) 1.086 D2E/DX2 = 0.3611 !
|
|---|
| 205 | ! R40 R(34,35) 1.4056 D2E/DX2 = 0.3726 !
|
|---|
| 206 | ! R41 R(34,41) 1.0849 D2E/DX2 = 0.3625 !
|
|---|
| 207 | ! R42 R(35,36) 1.3975 D2E/DX2 = 0.3936 !
|
|---|
| 208 | ! R43 R(35,39) 1.0862 D2E/DX2 = 0.3601 !
|
|---|
| 209 | ! R44 R(36,37) 1.0849 D2E/DX2 = 0.3628 !
|
|---|
| 210 | ! A1 A(2,1,6) 120.4072 D2E/DX2 = 0.0817 !
|
|---|
| 211 | ! A2 A(2,1,7) 119.4359 D2E/DX2 = 0.0821 !
|
|---|
| 212 | ! A3 A(6,1,7) 120.1516 D2E/DX2 = 0.0821 !
|
|---|
| 213 | ! A4 A(1,2,3) 119.4172 D2E/DX2 = 0.0823 !
|
|---|
| 214 | ! A5 A(1,2,8) 120.9745 D2E/DX2 = 0.0812 !
|
|---|
| 215 | ! A6 A(3,2,8) 119.6081 D2E/DX2 = 0.0814 !
|
|---|
| 216 | ! A7 A(2,3,4) 120.5893 D2E/DX2 = 0.0875 !
|
|---|
| 217 | ! A8 A(2,3,12) 118.6394 D2E/DX2 = 0.1348 !
|
|---|
| 218 | ! A9 A(4,3,12) 120.7661 D2E/DX2 = 0.1372 !
|
|---|
| 219 | ! A10 A(3,4,5) 119.4265 D2E/DX2 = 0.0818 !
|
|---|
| 220 | ! A11 A(3,4,9) 119.8147 D2E/DX2 = 0.0815 !
|
|---|
| 221 | ! A12 A(5,4,9) 120.7577 D2E/DX2 = 0.0815 !
|
|---|
| 222 | ! A13 A(4,5,6) 120.35 D2E/DX2 = 0.0815 !
|
|---|
| 223 | ! A14 A(4,5,10) 119.4323 D2E/DX2 = 0.082 !
|
|---|
| 224 | ! A15 A(6,5,10) 120.2128 D2E/DX2 = 0.0818 !
|
|---|
| 225 | ! A16 A(1,6,5) 119.7937 D2E/DX2 = 0.0822 !
|
|---|
| 226 | ! A17 A(1,6,11) 120.1178 D2E/DX2 = 0.0818 !
|
|---|
| 227 | ! A18 A(5,6,11) 120.0884 D2E/DX2 = 0.0819 !
|
|---|
| 228 | ! A19 A(3,12,13) 119.9737 D2E/DX2 = 0.1173 !
|
|---|
| 229 | ! A20 A(3,12,19) 123.9651 D2E/DX2 = 0.1077 !
|
|---|
| 230 | ! A21 A(13,12,19) 109.7818 D2E/DX2 = 0.0909 !
|
|---|
| 231 | ! A22 A(12,13,15) 107.3792 D2E/DX2 = 0.0828 !
|
|---|
| 232 | ! A23 A(12,13,17) 117.1109 D2E/DX2 = 0.0942 !
|
|---|
| 233 | ! A24 A(15,13,17) 123.0176 D2E/DX2 = 0.0886 !
|
|---|
| 234 | ! A25 A(13,15,16) 122.1383 D2E/DX2 = 0.1301 !
|
|---|
| 235 | ! A26 A(13,15,18) 110.3976 D2E/DX2 = 0.0949 !
|
|---|
| 236 | ! A27 A(16,15,18) 127.4506 D2E/DX2 = 0.1214 !
|
|---|
| 237 | ! A28 A(15,16,24) 108.48 D2E/DX2 = 0.1069 !
|
|---|
| 238 | ! A29 A(15,16,25) 111.3782 D2E/DX2 = 0.1039 !
|
|---|
| 239 | ! A30 A(15,16,26) 111.4195 D2E/DX2 = 0.1051 !
|
|---|
| 240 | ! A31 A(24,16,25) 108.4075 D2E/DX2 = 0.0547 !
|
|---|
| 241 | ! A32 A(24,16,26) 109.2472 D2E/DX2 = 0.0548 !
|
|---|
| 242 | ! A33 A(25,16,26) 107.847 D2E/DX2 = 0.0557 !
|
|---|
| 243 | ! A34 A(13,17,27) 108.1012 D2E/DX2 = 0.1276 !
|
|---|
| 244 | ! A35 A(13,17,28) 111.1677 D2E/DX2 = 0.1279 !
|
|---|
| 245 | ! A36 A(13,17,29) 109.4013 D2E/DX2 = 0.1321 !
|
|---|
| 246 | ! A37 A(27,17,28) 109.8701 D2E/DX2 = 0.0577 !
|
|---|
| 247 | ! A38 A(27,17,29) 108.5584 D2E/DX2 = 0.0563 !
|
|---|
| 248 | ! A39 A(28,17,29) 109.6881 D2E/DX2 = 0.0605 !
|
|---|
| 249 | ! A40 A(15,18,19) 106.9273 D2E/DX2 = 0.1017 !
|
|---|
| 250 | ! A41 A(15,18,30) 120.8746 D2E/DX2 = 0.2149 !
|
|---|
| 251 | ! A42 A(19,18,30) 132.1861 D2E/DX2 = 0.2703 !
|
|---|
| 252 | ! A43 A(12,19,14) 122.57 D2E/DX2 = 0.1907 !
|
|---|
| 253 | ! A44 A(12,19,18) 105.0912 D2E/DX2 = 0.0933 !
|
|---|
| 254 | ! A45 A(14,19,18) 132.3069 D2E/DX2 = 0.1665 !
|
|---|
| 255 | ! A46 A(21,20,30) 121.9252 D2E/DX2 = 0.1569 !
|
|---|
| 256 | ! A47 A(21,20,31) 106.8235 D2E/DX2 = 0.0866 !
|
|---|
| 257 | ! A48 A(30,20,31) 131.2498 D2E/DX2 = 0.1801 !
|
|---|
| 258 | ! A49 A(20,21,22) 104.5807 D2E/DX2 = 0.085 !
|
|---|
| 259 | ! A50 A(20,21,32) 125.8264 D2E/DX2 = 0.1271 !
|
|---|
| 260 | ! A51 A(22,21,32) 129.5929 D2E/DX2 = 0.1243 !
|
|---|
| 261 | ! A52 A(21,22,23) 107.5138 D2E/DX2 = 0.0811 !
|
|---|
| 262 | ! A53 A(21,22,33) 131.5135 D2E/DX2 = 0.0837 !
|
|---|
| 263 | ! A54 A(23,22,33) 120.9726 D2E/DX2 = 0.0749 !
|
|---|
| 264 | ! A55 A(22,23,31) 110.3952 D2E/DX2 = 0.079 !
|
|---|
| 265 | ! A56 A(22,23,36) 120.7573 D2E/DX2 = 0.0764 !
|
|---|
| 266 | ! A57 A(31,23,36) 128.8472 D2E/DX2 = 0.0934 !
|
|---|
| 267 | ! A58 A(18,30,20) 126.6723 D2E/DX2 = 0.675 !
|
|---|
| 268 | ! A59 A(20,31,23) 110.6799 D2E/DX2 = 0.084 !
|
|---|
| 269 | ! A60 A(20,31,38) 121.0526 D2E/DX2 = 0.0891 !
|
|---|
| 270 | ! A61 A(23,31,38) 128.0757 D2E/DX2 = 0.0794 !
|
|---|
| 271 | ! A62 A(22,33,34) 118.656 D2E/DX2 = 0.0804 !
|
|---|
| 272 | ! A63 A(22,33,40) 119.9941 D2E/DX2 = 0.0787 !
|
|---|
| 273 | ! A64 A(34,33,40) 121.3498 D2E/DX2 = 0.0783 !
|
|---|
| 274 | ! A65 A(33,34,35) 119.9209 D2E/DX2 = 0.0816 !
|
|---|
| 275 | ! A66 A(33,34,41) 120.3301 D2E/DX2 = 0.0817 !
|
|---|
| 276 | ! A67 A(35,34,41) 119.749 D2E/DX2 = 0.0818 !
|
|---|
| 277 | ! A68 A(34,35,36) 122.1546 D2E/DX2 = 0.0817 !
|
|---|
| 278 | ! A69 A(34,35,39) 119.1209 D2E/DX2 = 0.0829 !
|
|---|
| 279 | ! A70 A(36,35,39) 118.7245 D2E/DX2 = 0.0829 !
|
|---|
| 280 | ! A71 A(23,36,35) 117.5384 D2E/DX2 = 0.0797 !
|
|---|
| 281 | ! A72 A(23,36,37) 121.3203 D2E/DX2 = 0.0797 !
|
|---|
| 282 | ! A73 A(35,36,37) 121.1413 D2E/DX2 = 0.0799 !
|
|---|
| 283 | ! D1 D(6,1,2,3) -1.1475 D2E/DX2 = 0.009 !
|
|---|
| 284 | ! D2 D(6,1,2,8) 179.0025 D2E/DX2 = 0.0083 !
|
|---|
| 285 | ! D3 D(7,1,2,3) 179.6875 D2E/DX2 = 0.0086 !
|
|---|
| 286 | ! D4 D(7,1,2,8) -0.1625 D2E/DX2 = 0.0088 !
|
|---|
| 287 | ! D5 D(2,1,6,5) 0.6772 D2E/DX2 = 0.0093 !
|
|---|
| 288 | ! D6 D(2,1,6,11) -179.2549 D2E/DX2 = 0.0086 !
|
|---|
| 289 | ! D7 D(7,1,6,5) 179.8362 D2E/DX2 = 0.0085 !
|
|---|
| 290 | ! D8 D(7,1,6,11) -0.0959 D2E/DX2 = 0.009 !
|
|---|
| 291 | ! D9 D(1,2,3,4) 0.4358 D2E/DX2 = 0.0076 !
|
|---|
| 292 | ! D10 D(1,2,3,12) -178.743 D2E/DX2 = 0.0079 !
|
|---|
| 293 | ! D11 D(8,2,3,4) -179.7121 D2E/DX2 = 0.007 !
|
|---|
| 294 | ! D12 D(8,2,3,12) 1.109 D2E/DX2 = 0.0077 !
|
|---|
| 295 | ! D13 D(2,3,4,5) 0.7413 D2E/DX2 = 0.0077 !
|
|---|
| 296 | ! D14 D(2,3,4,9) -178.8737 D2E/DX2 = 0.0076 !
|
|---|
| 297 | ! D15 D(12,3,4,5) 179.9026 D2E/DX2 = 0.008 !
|
|---|
| 298 | ! D16 D(12,3,4,9) 0.2876 D2E/DX2 = 0.0082 !
|
|---|
| 299 | ! D17 D(2,3,12,13) -146.0531 D2E/DX2 = 0.0064 !
|
|---|
| 300 | ! D18 D(2,3,12,19) 64.6784 D2E/DX2 = 0.0059 !
|
|---|
| 301 | ! D19 D(4,3,12,13) 34.7695 D2E/DX2 = 0.0066 !
|
|---|
| 302 | ! D20 D(4,3,12,19) -114.499 D2E/DX2 = 0.006 !
|
|---|
| 303 | ! D21 D(3,4,5,6) -1.2186 D2E/DX2 = 0.0091 !
|
|---|
| 304 | ! D22 D(3,4,5,10) 179.5849 D2E/DX2 = 0.0085 !
|
|---|
| 305 | ! D23 D(9,4,5,6) 178.3927 D2E/DX2 = 0.0086 !
|
|---|
| 306 | ! D24 D(9,4,5,10) -0.8038 D2E/DX2 = 0.009 !
|
|---|
| 307 | ! D25 D(4,5,6,1) 0.518 D2E/DX2 = 0.0093 !
|
|---|
| 308 | ! D26 D(4,5,6,11) -179.5499 D2E/DX2 = 0.0087 !
|
|---|
| 309 | ! D27 D(10,5,6,1) 179.7081 D2E/DX2 = 0.0085 !
|
|---|
| 310 | ! D28 D(10,5,6,11) -0.3597 D2E/DX2 = 0.009 !
|
|---|
| 311 | ! D29 D(3,12,13,15) -160.0508 D2E/DX2 = 0.0145 !
|
|---|
| 312 | ! D30 D(3,12,13,17) 56.6587 D2E/DX2 = 0.0221 !
|
|---|
| 313 | ! D31 D(19,12,13,15) -6.8204 D2E/DX2 = 0.0073 !
|
|---|
| 314 | ! D32 D(19,12,13,17) -150.1109 D2E/DX2 = 0.02 !
|
|---|
| 315 | ! D33 D(3,12,19,14) -21.123 D2E/DX2 = 0.0128 !
|
|---|
| 316 | ! D34 D(3,12,19,18) 157.0547 D2E/DX2 = 0.0147 !
|
|---|
| 317 | ! D35 D(13,12,19,14) -173.0607 D2E/DX2 = 0.0089 !
|
|---|
| 318 | ! D36 D(13,12,19,18) 5.1169 D2E/DX2 = 0.0071 !
|
|---|
| 319 | ! D37 D(12,13,15,16) -173.0067 D2E/DX2 = 0.006 !
|
|---|
| 320 | ! D38 D(12,13,15,18) 5.7494 D2E/DX2 = 0.007 !
|
|---|
| 321 | ! D39 D(17,13,15,16) -32.3941 D2E/DX2 = 0.0134 !
|
|---|
| 322 | ! D40 D(17,13,15,18) 146.362 D2E/DX2 = 0.0169 !
|
|---|
| 323 | ! D41 D(12,13,17,27) -173.5844 D2E/DX2 = 0.0154 !
|
|---|
| 324 | ! D42 D(12,13,17,28) 65.7497 D2E/DX2 = 0.0163 !
|
|---|
| 325 | ! D43 D(12,13,17,29) -55.5423 D2E/DX2 = 0.0152 !
|
|---|
| 326 | ! D44 D(15,13,17,27) 49.2862 D2E/DX2 = 0.0144 !
|
|---|
| 327 | ! D45 D(15,13,17,28) -71.3798 D2E/DX2 = 0.0163 !
|
|---|
| 328 | ! D46 D(15,13,17,29) 167.3283 D2E/DX2 = 0.0158 !
|
|---|
| 329 | ! D47 D(13,15,16,24) -171.3709 D2E/DX2 = 0.0132 !
|
|---|
| 330 | ! D48 D(13,15,16,25) 69.3956 D2E/DX2 = 0.0127 !
|
|---|
| 331 | ! D49 D(13,15,16,26) -51.0755 D2E/DX2 = 0.0132 !
|
|---|
| 332 | ! D50 D(18,15,16,24) 10.0978 D2E/DX2 = 0.0134 !
|
|---|
| 333 | ! D51 D(18,15,16,25) -109.1357 D2E/DX2 = 0.0123 !
|
|---|
| 334 | ! D52 D(18,15,16,26) 130.3932 D2E/DX2 = 0.0125 !
|
|---|
| 335 | ! D53 D(13,15,18,19) -2.5862 D2E/DX2 = 0.0078 !
|
|---|
| 336 | ! D54 D(13,15,18,30) 176.3032 D2E/DX2 = 0.0068 !
|
|---|
| 337 | ! D55 D(16,15,18,19) 176.087 D2E/DX2 = 0.0061 !
|
|---|
| 338 | ! D56 D(16,15,18,30) -5.0236 D2E/DX2 = 0.0057 !
|
|---|
| 339 | ! D57 D(15,18,19,12) -1.6014 D2E/DX2 = 0.0078 !
|
|---|
| 340 | ! D58 D(15,18,19,14) 176.3218 D2E/DX2 = 0.0114 !
|
|---|
| 341 | ! D59 D(30,18,19,12) 179.685 D2E/DX2 = 0.0079 !
|
|---|
| 342 | ! D60 D(30,18,19,14) -2.3917 D2E/DX2 = 0.0105 !
|
|---|
| 343 | ! D61 D(15,18,30,20) 177.6736 D2E/DX2 = 0.0168 !
|
|---|
| 344 | ! D62 D(19,18,30,20) -3.7604 D2E/DX2 = 0.0161 !
|
|---|
| 345 | ! D63 D(30,20,21,22) -179.8507 D2E/DX2 = 0.005 !
|
|---|
| 346 | ! D64 D(30,20,21,32) 0.211 D2E/DX2 = 0.0081 !
|
|---|
| 347 | ! D65 D(31,20,21,22) 0.5446 D2E/DX2 = 0.0079 !
|
|---|
| 348 | ! D66 D(31,20,21,32) -179.3937 D2E/DX2 = 0.006 !
|
|---|
| 349 | ! D67 D(21,20,30,18) -179.2607 D2E/DX2 = 0.0329 !
|
|---|
| 350 | ! D68 D(31,20,30,18) 0.236 D2E/DX2 = 0.0335 !
|
|---|
| 351 | ! D69 D(21,20,31,23) -0.8445 D2E/DX2 = 0.0071 !
|
|---|
| 352 | ! D70 D(21,20,31,38) -176.2005 D2E/DX2 = 0.006 !
|
|---|
| 353 | ! D71 D(30,20,31,23) 179.6017 D2E/DX2 = 0.005 !
|
|---|
| 354 | ! D72 D(30,20,31,38) 4.2457 D2E/DX2 = 0.0058 !
|
|---|
| 355 | ! D73 D(20,21,22,23) -0.0629 D2E/DX2 = 0.0068 !
|
|---|
| 356 | ! D74 D(20,21,22,33) 179.777 D2E/DX2 = 0.0054 !
|
|---|
| 357 | ! D75 D(32,21,22,23) 179.8722 D2E/DX2 = 0.0068 !
|
|---|
| 358 | ! D76 D(32,21,22,33) -0.2879 D2E/DX2 = 0.0082 !
|
|---|
| 359 | ! D77 D(21,22,23,31) -0.448 D2E/DX2 = 0.0055 !
|
|---|
| 360 | ! D78 D(21,22,23,36) 179.7095 D2E/DX2 = 0.0037 !
|
|---|
| 361 | ! D79 D(33,22,23,31) 179.6919 D2E/DX2 = 0.0042 !
|
|---|
| 362 | ! D80 D(33,22,23,36) -0.1506 D2E/DX2 = 0.0046 !
|
|---|
| 363 | ! D81 D(21,22,33,34) -179.7402 D2E/DX2 = 0.0067 !
|
|---|
| 364 | ! D82 D(21,22,33,40) 0.1877 D2E/DX2 = 0.0067 !
|
|---|
| 365 | ! D83 D(23,22,33,34) 0.0817 D2E/DX2 = 0.0072 !
|
|---|
| 366 | ! D84 D(23,22,33,40) -179.9904 D2E/DX2 = 0.007 !
|
|---|
| 367 | ! D85 D(22,23,31,20) 0.8368 D2E/DX2 = 0.0056 !
|
|---|
| 368 | ! D86 D(22,23,31,38) 175.7818 D2E/DX2 = 0.0054 !
|
|---|
| 369 | ! D87 D(36,23,31,20) -179.337 D2E/DX2 = 0.0046 !
|
|---|
| 370 | ! D88 D(36,23,31,38) -4.392 D2E/DX2 = 0.0042 !
|
|---|
| 371 | ! D89 D(22,23,36,35) 0.0985 D2E/DX2 = 0.0063 !
|
|---|
| 372 | ! D90 D(22,23,36,37) -179.943 D2E/DX2 = 0.0067 !
|
|---|
| 373 | ! D91 D(31,23,36,35) -179.712 D2E/DX2 = 0.0073 !
|
|---|
| 374 | ! D92 D(31,23,36,37) 0.2466 D2E/DX2 = 0.0076 !
|
|---|
| 375 | ! D93 D(22,33,34,35) 0.0326 D2E/DX2 = 0.0091 !
|
|---|
| 376 | ! D94 D(22,33,34,41) 179.9928 D2E/DX2 = 0.0086 !
|
|---|
| 377 | ! D95 D(40,33,34,35) -179.8943 D2E/DX2 = 0.0078 !
|
|---|
| 378 | ! D96 D(40,33,34,41) 0.0659 D2E/DX2 = 0.0087 !
|
|---|
| 379 | ! D97 D(33,34,35,36) -0.0835 D2E/DX2 = 0.0091 !
|
|---|
| 380 | ! D98 D(33,34,35,39) 179.9407 D2E/DX2 = 0.0082 !
|
|---|
| 381 | ! D99 D(41,34,35,36) 179.9561 D2E/DX2 = 0.0083 !
|
|---|
| 382 | ! D100 D(41,34,35,39) -0.0197 D2E/DX2 = 0.0088 !
|
|---|
| 383 | ! D101 D(34,35,36,23) 0.0167 D2E/DX2 = 0.0087 !
|
|---|
| 384 | ! D102 D(34,35,36,37) -179.9419 D2E/DX2 = 0.0078 !
|
|---|
| 385 | ! D103 D(39,35,36,23) 179.9926 D2E/DX2 = 0.0085 !
|
|---|
| 386 | ! D104 D(39,35,36,37) 0.034 D2E/DX2 = 0.0087 !
|
|---|
| 387 | --------------------------------------------------------------------------------
|
|---|
| 388 | Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
|
|---|
| 389 | Number of steps in this run= 231 maximum allowed number of steps= 246.
|
|---|
| 390 | GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
|
|---|
| 391 |
|
|---|
| 392 | Input orientation:
|
|---|
| 393 | ---------------------------------------------------------------------
|
|---|
| 394 | Center Atomic Atomic Coordinates (Angstroms)
|
|---|
| 395 | Number Number Type X Y Z
|
|---|
| 396 | ---------------------------------------------------------------------
|
|---|
| 397 | 1 6 0 0.378261 -3.284027 -0.747579
|
|---|
| 398 | 2 6 0 1.724651 -3.537208 -0.486172
|
|---|
| 399 | 3 6 0 2.160996 -3.631959 0.838893
|
|---|
| 400 | 4 6 0 1.258208 -3.484161 1.898461
|
|---|
| 401 | 5 6 0 -0.090181 -3.255805 1.623216
|
|---|
| 402 | 6 6 0 -0.532816 -3.149811 0.302750
|
|---|
| 403 | 7 1 0 0.040115 -3.205337 -1.776112
|
|---|
| 404 | 8 1 0 2.436160 -3.658845 -1.293974
|
|---|
| 405 | 9 1 0 1.613519 -3.541814 2.921833
|
|---|
| 406 | 10 1 0 -0.791492 -3.147931 2.444766
|
|---|
| 407 | 11 1 0 -1.581743 -2.964817 0.093616
|
|---|
| 408 | 12 7 0 3.546417 -3.864333 1.087607
|
|---|
| 409 | 13 7 0 3.941360 -4.637571 2.192749
|
|---|
| 410 | 14 8 0 4.416319 -2.078084 -0.108566
|
|---|
| 411 | 15 6 0 5.246482 -4.336976 2.455059
|
|---|
| 412 | 16 6 0 6.043113 -5.082837 3.469009
|
|---|
| 413 | 17 6 0 3.400711 -5.997471 2.284243
|
|---|
| 414 | 18 6 0 5.677643 -3.298823 1.639028
|
|---|
| 415 | 19 6 0 4.562986 -2.962323 0.753029
|
|---|
| 416 | 20 6 0 7.470677 -1.842038 1.058040
|
|---|
| 417 | 21 6 0 8.897222 -1.347095 1.296346
|
|---|
| 418 | 22 6 0 9.100257 -0.304589 0.284548
|
|---|
| 419 | 23 6 0 7.908883 -0.205116 -0.468467
|
|---|
| 420 | 24 1 0 6.993765 -4.568033 3.608411
|
|---|
| 421 | 25 1 0 6.249483 -6.107500 3.139971
|
|---|
| 422 | 26 1 0 5.518702 -5.137703 4.427672
|
|---|
| 423 | 27 1 0 3.704574 -6.418707 3.241440
|
|---|
| 424 | 28 1 0 3.770306 -6.625833 1.466857
|
|---|
| 425 | 29 1 0 2.312842 -5.957147 2.252975
|
|---|
| 426 | 30 7 0 6.943811 -2.770046 1.776153
|
|---|
| 427 | 31 7 0 6.969078 -1.119124 -0.010367
|
|---|
| 428 | 32 8 0 9.665794 -1.761393 2.155617
|
|---|
| 429 | 33 6 0 10.196922 0.512018 0.004953
|
|---|
| 430 | 34 6 0 10.095581 1.434370 -1.035249
|
|---|
| 431 | 35 6 0 8.904998 1.526967 -1.776713
|
|---|
| 432 | 36 6 0 7.798147 0.716367 -1.510635
|
|---|
| 433 | 37 1 0 6.887421 0.801120 -2.094113
|
|---|
| 434 | 38 1 0 5.998999 -1.237375 -0.319969
|
|---|
| 435 | 39 1 0 8.839883 2.250908 -2.583836
|
|---|
| 436 | 40 1 0 11.104950 0.422024 0.593818
|
|---|
| 437 | 41 1 0 10.931425 2.082728 -1.275903
|
|---|
| 438 | ---------------------------------------------------------------------
|
|---|
| 439 | Distance matrix (angstroms):
|
|---|
| 440 | 1 2 3 4 5
|
|---|
| 441 | 1 C 0.000000
|
|---|
| 442 | 2 C 1.394704 0.000000
|
|---|
| 443 | 3 C 2.411659 1.398276 0.000000
|
|---|
| 444 | 4 C 2.795691 2.430403 1.399841 0.000000
|
|---|
| 445 | 5 C 2.416797 2.796841 2.413390 1.395012 0.000000
|
|---|
| 446 | 6 C 1.396878 2.422526 2.788645 2.421951 1.396707
|
|---|
| 447 | 7 H 1.085547 2.147496 3.393876 3.881234 3.402198
|
|---|
| 448 | 8 H 2.161940 1.083321 2.150711 3.407305 3.880056
|
|---|
| 449 | 9 H 3.880323 3.409820 2.155573 1.084832 2.161203
|
|---|
| 450 | 10 H 3.402633 3.882385 3.395630 2.147736 1.085550
|
|---|
| 451 | 11 H 2.156646 3.405294 3.874096 3.404777 2.156180
|
|---|
| 452 | 12 N 3.707004 2.429532 1.426620 2.457217 3.725859
|
|---|
| 453 | 13 N 4.813864 3.647084 2.452321 2.935348 4.299647
|
|---|
| 454 | 14 O 4.262458 3.084916 2.898048 3.997358 4.969369
|
|---|
| 455 | 15 C 5.921585 4.657657 3.553767 4.116239 5.508254
|
|---|
| 456 | 16 C 7.287379 6.056529 4.908501 5.283721 6.660502
|
|---|
| 457 | 17 C 5.068524 4.066605 3.036705 3.325038 4.487763
|
|---|
| 458 | 18 C 5.812019 4.494380 3.621877 4.430921 5.768005
|
|---|
| 459 | 19 C 4.457269 3.149962 2.495063 3.536367 4.742923
|
|---|
| 460 | 20 C 7.459354 6.186680 5.607544 6.480560 7.712635
|
|---|
| 461 | 21 C 8.972293 7.708420 7.127875 7.955132 9.193662
|
|---|
| 462 | 22 C 9.274457 8.089709 7.715700 8.614646 9.745042
|
|---|
| 463 | 23 C 8.140508 7.024805 6.818405 7.783699 8.812881
|
|---|
| 464 | 24 H 8.024227 6.752168 5.648195 6.082378 7.472966
|
|---|
| 465 | 25 H 7.586587 6.342667 5.304619 5.773741 7.115058
|
|---|
| 466 | 26 H 7.526186 6.411106 5.140115 5.223306 6.547219
|
|---|
| 467 | 27 H 6.066536 5.110600 3.990091 4.049674 5.198342
|
|---|
| 468 | 28 H 5.251415 4.187915 3.456515 4.045617 5.126879
|
|---|
| 469 | 29 H 4.459989 3.702027 2.725653 2.711751 3.669926
|
|---|
| 470 | 30 N 7.052649 5.739886 4.949411 5.731580 7.052403
|
|---|
| 471 | 31 N 6.976328 5.794612 5.491195 6.469239 7.554279
|
|---|
| 472 | 32 O 9.849124 8.555368 7.845685 8.586127 9.884117
|
|---|
| 473 | 33 C 10.553785 9.403022 9.079874 9.972735 11.074283
|
|---|
| 474 | 34 C 10.806124 9.751438 9.598840 10.530800 11.524535
|
|---|
| 475 | 35 C 9.844289 8.880808 8.884676 9.853512 10.740003
|
|---|
| 476 | 36 C 8.464049 7.485305 7.497046 8.487472 9.371494
|
|---|
| 477 | 37 H 7.801971 6.932587 7.112932 8.123566 8.886175
|
|---|
| 478 | 38 H 5.997027 4.856636 4.669824 5.696014 6.702846
|
|---|
| 479 | 39 H 10.276497 9.408986 9.535761 10.510176 11.303505
|
|---|
| 480 | 40 H 11.427861 10.238745 9.822889 10.673271 11.828653
|
|---|
| 481 | 41 H 11.851180 10.815362 10.679440 11.603361 12.584937
|
|---|
| 482 | 6 7 8 9 10
|
|---|
| 483 | 6 C 0.000000
|
|---|
| 484 | 7 H 2.157081 0.000000
|
|---|
| 485 | 8 H 3.409320 2.485791 0.000000
|
|---|
| 486 | 9 H 3.408814 4.965834 4.296913 0.000000
|
|---|
| 487 | 10 H 2.157579 4.302403 4.965576 2.483308 0.000000
|
|---|
| 488 | 11 H 1.085453 2.486796 4.307044 4.305978 2.487154
|
|---|
| 489 | 12 N 4.215054 4.574856 2.635683 2.684119 4.601366
|
|---|
| 490 | 13 N 5.079742 5.746552 3.921832 2.674152 4.968142
|
|---|
| 491 | 14 O 5.080523 4.816904 2.797324 4.379670 5.897912
|
|---|
| 492 | 15 C 6.280293 6.803651 4.734239 3.748143 6.153947
|
|---|
| 493 | 16 C 7.550141 8.189767 6.141976 4.721806 7.176682
|
|---|
| 494 | 17 C 5.244818 5.964570 4.382142 3.103357 5.071511
|
|---|
| 495 | 18 C 6.354340 6.591937 4.386265 4.268692 6.520866
|
|---|
| 496 | 19 C 5.119092 5.187675 3.032945 3.706599 5.618440
|
|---|
| 497 | 20 C 8.144731 8.068720 5.846291 6.377246 8.478904
|
|---|
| 498 | 21 C 9.652079 9.557269 7.334798 7.778903 9.921344
|
|---|
| 499 | 22 C 10.044486 9.733798 7.625808 8.572406 10.516550
|
|---|
| 500 | 23 C 8.973756 8.522252 6.523834 7.890457 9.635540
|
|---|
| 501 | 24 H 8.341952 8.899621 6.755128 5.520105 7.998812
|
|---|
| 502 | 25 H 7.924476 8.434848 6.340127 5.303064 7.669270
|
|---|
| 503 | 26 H 7.588647 8.499169 6.665307 4.479382 6.907218
|
|---|
| 504 | 27 H 6.105494 6.994986 5.458543 3.570878 5.616697
|
|---|
| 505 | 28 H 5.652851 6.010903 4.266749 4.034830 5.819116
|
|---|
| 506 | 29 H 4.447727 5.382497 4.228267 2.601971 4.191106
|
|---|
| 507 | 30 N 7.629881 7.776187 5.525808 5.506380 7.773336
|
|---|
| 508 | 31 N 7.778183 7.448534 5.352118 6.568807 8.388693
|
|---|
| 509 | 32 O 10.458129 10.497483 8.232108 8.282278 10.552769
|
|---|
| 510 | 33 C 11.341294 10.961371 8.905770 9.930587 11.836096
|
|---|
| 511 | 34 C 11.651943 11.099015 9.201875 10.600296 12.314071
|
|---|
| 512 | 35 C 10.736329 10.048923 8.304911 10.046618 11.562763
|
|---|
| 513 | 36 C 9.361659 8.696971 6.923895 8.719433 10.215670
|
|---|
| 514 | 37 H 8.741552 7.939674 6.351790 8.475544 9.755108
|
|---|
| 515 | 38 H 6.834457 6.442168 4.416562 5.920486 7.576592
|
|---|
| 516 | 39 H 11.195876 10.385516 8.808893 10.774431 12.132506
|
|---|
| 517 | 40 H 12.177041 11.882966 9.765509 10.546038 12.557704
|
|---|
| 518 | 41 H 12.700411 12.117527 10.253561 11.665326 13.365252
|
|---|
| 519 | 11 12 13 14 15
|
|---|
| 520 | 11 H 0.000000
|
|---|
| 521 | 12 N 5.300488 0.000000
|
|---|
| 522 | 13 N 6.140777 1.405424 0.000000
|
|---|
| 523 | 14 O 6.066624 2.319104 3.474566 0.000000
|
|---|
| 524 | 15 C 7.354175 2.232384 1.364737 3.516238 0.000000
|
|---|
| 525 | 16 C 8.603355 3.659142 2.498893 4.947124 1.489639
|
|---|
| 526 | 17 C 6.230625 2.450193 1.466288 4.703040 2.488633
|
|---|
| 527 | 18 C 7.429572 2.272882 2.261312 2.476938 1.389089
|
|---|
| 528 | 19 C 6.180011 1.399635 2.294705 1.243276 2.292104
|
|---|
| 529 | 20 C 9.172626 4.414790 4.643130 3.278077 3.622626
|
|---|
| 530 | 21 C 10.671096 5.917024 6.015924 4.752538 4.859002
|
|---|
| 531 | 22 C 11.009922 6.645436 7.002156 5.023853 5.985218
|
|---|
| 532 | 23 C 9.899691 5.902742 6.516900 3.979390 5.719061
|
|---|
| 533 | 24 H 9.405500 4.328262 3.365428 5.163234 2.106325
|
|---|
| 534 | 25 H 8.971335 4.068238 2.895747 5.490871 2.147061
|
|---|
| 535 | 26 H 8.597779 4.082574 2.780831 5.581574 2.146268
|
|---|
| 536 | 27 H 7.055729 3.344972 2.080448 5.529026 2.707301
|
|---|
| 537 | 28 H 6.628217 2.796397 2.123526 4.856059 2.897328
|
|---|
| 538 | 29 H 5.365134 2.694375 2.096897 5.004859 3.357386
|
|---|
| 539 | 30 N 8.692177 3.635086 3.560325 3.227877 2.407719
|
|---|
| 540 | 31 N 8.748367 4.522867 5.138119 2.728704 4.404569
|
|---|
| 541 | 32 O 11.498138 6.558184 6.406476 5.725714 5.123828
|
|---|
| 542 | 33 C 12.281417 8.034539 8.392662 6.335368 7.350008
|
|---|
| 543 | 34 C 12.529448 8.687596 9.228373 6.741668 8.306891
|
|---|
| 544 | 35 C 11.560536 8.123105 8.854144 5.993943 8.104225
|
|---|
| 545 | 36 C 10.203288 6.768374 7.566672 4.605597 6.911874
|
|---|
| 546 | 37 H 9.523402 6.561411 7.525678 4.282355 7.056039
|
|---|
| 547 | 38 H 7.786062 3.859707 4.702017 1.804539 4.227835
|
|---|
| 548 | 39 H 11.957543 8.882368 9.708885 6.665963 9.038983
|
|---|
| 549 | 40 H 13.140513 8.703339 8.914769 7.175073 7.773927
|
|---|
| 550 | 41 H 13.562178 9.772004 10.298300 7.818034 9.351538
|
|---|
| 551 | 16 17 18 19 20
|
|---|
| 552 | 16 C 0.000000
|
|---|
| 553 | 17 C 3.036859 0.000000
|
|---|
| 554 | 18 C 2.581687 3.589348 0.000000
|
|---|
| 555 | 19 C 3.750187 3.592718 1.463108 0.000000
|
|---|
| 556 | 20 C 4.284098 5.944394 2.382172 3.130932 0.000000
|
|---|
| 557 | 21 C 5.179013 7.267294 3.780524 4.657226 1.528656
|
|---|
| 558 | 22 C 6.505273 8.300151 4.744928 5.279190 2.370141
|
|---|
| 559 | 23 C 6.540412 7.839159 4.357866 4.504361 2.280738
|
|---|
| 560 | 24 H 1.090044 4.087389 2.687292 4.079239 3.763361
|
|---|
| 561 | 25 H 1.095805 2.976555 3.235505 4.293472 4.901012
|
|---|
| 562 | 26 H 1.094098 3.133588 3.344141 4.375919 5.101572
|
|---|
| 563 | 27 H 2.702795 1.089036 4.024227 4.344612 6.316381
|
|---|
| 564 | 28 H 3.399280 1.095243 3.838824 3.815652 6.061730
|
|---|
| 565 | 29 H 4.019711 1.089066 4.331917 4.035091 6.705614
|
|---|
| 566 | 30 N 3.004334 4.819542 1.378982 2.598476 1.286263
|
|---|
| 567 | 31 N 5.354857 6.465040 3.023143 3.125609 1.384088
|
|---|
| 568 | 32 O 5.087319 7.563873 4.305335 5.426613 2.455548
|
|---|
| 569 | 33 C 7.781788 9.682825 6.133237 6.661223 3.752730
|
|---|
| 570 | 34 C 8.898586 10.539097 7.005216 7.289612 4.691143
|
|---|
| 571 | 35 C 8.910527 10.168859 6.735826 6.738426 4.630690
|
|---|
| 572 | 36 C 7.842689 8.877734 5.526180 5.396592 3.640160
|
|---|
| 573 | 37 H 8.141385 8.806134 5.675336 5.260487 4.154822
|
|---|
| 574 | 38 H 5.398693 6.015940 2.861906 2.487751 2.104843
|
|---|
| 575 | 39 H 9.911745 11.014470 7.657145 7.523583 5.647140
|
|---|
| 576 | 40 H 8.012017 10.169698 6.662795 7.367254 4.306903
|
|---|
| 577 | 41 H 9.887119 11.604995 8.065987 8.374134 5.729560
|
|---|
| 578 | 21 22 23 24 25
|
|---|
| 579 | 21 C 0.000000
|
|---|
| 580 | 22 C 1.466893 0.000000
|
|---|
| 581 | 23 C 2.322821 1.412904 0.000000
|
|---|
| 582 | 24 H 4.398094 5.801924 6.040979 0.000000
|
|---|
| 583 | 25 H 5.750733 7.067823 7.114251 1.772949 0.000000
|
|---|
| 584 | 26 H 5.965593 7.304245 7.349528 1.780877 1.769949
|
|---|
| 585 | 27 H 7.514535 8.674044 8.369489 3.791891 2.565874
|
|---|
| 586 | 28 H 7.360667 8.352506 7.880287 4.383090 3.035507
|
|---|
| 587 | 29 H 8.094552 9.049592 8.473948 5.067335 4.038133
|
|---|
| 588 | 30 N 2.463903 3.599114 3.542394 2.567571 3.671606
|
|---|
| 589 | 31 N 2.340344 2.300515 1.388705 4.999113 5.943596
|
|---|
| 590 | 32 O 1.225027 2.437828 3.520590 4.138548 5.615049
|
|---|
| 591 | 33 C 2.610214 1.395599 2.444080 7.003717 8.320374
|
|---|
| 592 | 34 C 3.822165 2.399273 2.791200 8.198395 9.439530
|
|---|
| 593 | 35 C 4.207610 2.764330 2.388276 8.354723 9.461005
|
|---|
| 594 | 36 C 3.653079 2.441418 1.395531 7.401118 8.401884
|
|---|
| 595 | 37 H 4.488802 3.431802 2.167630 7.833128 8.690894
|
|---|
| 596 | 38 H 3.320272 3.294439 2.176067 5.245475 5.979301
|
|---|
| 597 | 39 H 5.291950 3.850453 3.372477 9.394149 10.456344
|
|---|
| 598 | 40 H 2.915028 2.154625 3.425871 7.133743 8.526027
|
|---|
| 599 | 41 H 4.745328 3.389317 3.875815 9.142993 10.416351
|
|---|
| 600 | 26 27 28 29 30
|
|---|
| 601 | 26 H 0.000000
|
|---|
| 602 | 27 H 2.517773 0.000000
|
|---|
| 603 | 28 H 3.746711 1.787838 0.000000
|
|---|
| 604 | 29 H 3.959588 1.768338 1.785867 0.000000
|
|---|
| 605 | 30 N 3.829790 5.094355 5.003388 5.641884 0.000000
|
|---|
| 606 | 31 N 6.160256 7.022593 6.537444 7.085881 2.432660
|
|---|
| 607 | 32 O 5.810342 7.642364 7.674240 8.466389 2.927553
|
|---|
| 608 | 33 C 8.565368 10.032965 9.715322 10.443296 4.948922
|
|---|
| 609 | 34 C 9.694507 10.991172 10.546872 11.225772 5.959425
|
|---|
| 610 | 35 C 9.714896 10.740577 10.166315 10.756712 5.910451
|
|---|
| 611 | 36 C 8.644622 9.499939 8.888018 9.422798 4.867026
|
|---|
| 612 | 37 H 8.926180 9.524944 8.806620 9.246520 5.266438
|
|---|
| 613 | 38 H 6.163062 6.692849 6.098795 6.517978 2.763237
|
|---|
| 614 | 39 H 10.713686 11.639049 10.995693 11.548557 6.914808
|
|---|
| 615 | 40 H 8.764426 10.419744 10.209383 10.988530 5.376086
|
|---|
| 616 | 41 H 10.675344 12.037781 11.603594 12.303355 6.983232
|
|---|
| 617 | 31 32 33 34 35
|
|---|
| 618 | 31 N 0.000000
|
|---|
| 619 | 32 O 3.517993 0.000000
|
|---|
| 620 | 33 C 3.616606 3.174248 0.000000
|
|---|
| 621 | 34 C 4.164821 4.536435 1.393923 0.000000
|
|---|
| 622 | 35 C 3.724186 5.182214 2.423535 1.405642 0.000000
|
|---|
| 623 | 36 C 2.511412 4.802999 2.844800 2.453512 1.397493
|
|---|
| 624 | 37 H 2.834785 5.687357 3.929689 3.437221 2.167536
|
|---|
| 625 | 38 H 1.025129 4.455166 4.559442 4.942856 4.267144
|
|---|
| 626 | 39 H 4.634628 6.264432 3.401047 2.154445 1.086176
|
|---|
| 627 | 40 H 4.454842 3.045931 1.085990 2.167378 3.417616
|
|---|
| 628 | 41 H 5.249156 5.306074 2.155741 1.084859 2.160113
|
|---|
| 629 | 36 37 38 39 40
|
|---|
| 630 | 36 C 0.000000
|
|---|
| 631 | 37 H 1.084920 0.000000
|
|---|
| 632 | 38 H 2.910623 2.844705 0.000000
|
|---|
| 633 | 39 H 2.142846 2.480690 5.036252 0.000000
|
|---|
| 634 | 40 H 3.930687 5.015599 5.446039 4.309620 0.000000
|
|---|
| 635 | 41 H 3.426291 4.320411 6.022103 2.472554 2.506772
|
|---|
| 636 | 41
|
|---|
| 637 | 41 H 0.000000
|
|---|
| 638 | Stoichiometry C19H16N4O2
|
|---|
| 639 | Framework group C1[X(C19H16N4O2)]
|
|---|
| 640 | Deg. of freedom 117
|
|---|
| 641 | Full point group C1 NOp 1
|
|---|
| 642 | Largest Abelian subgroup C1 NOp 1
|
|---|
| 643 | Largest concise Abelian subgroup C1 NOp 1
|
|---|
| 644 | Standard orientation:
|
|---|
| 645 | ---------------------------------------------------------------------
|
|---|
| 646 | Center Atomic Atomic Coordinates (Angstroms)
|
|---|
| 647 | Number Number Type X Y Z
|
|---|
| 648 | ---------------------------------------------------------------------
|
|---|
| 649 | 1 6 0 4.554429 -2.693091 -0.553380
|
|---|
| 650 | 2 6 0 3.541519 -1.777964 -0.839312
|
|---|
| 651 | 3 6 0 3.404715 -0.634772 -0.045858
|
|---|
| 652 | 4 6 0 4.278898 -0.400000 1.021964
|
|---|
| 653 | 5 6 0 5.303150 -1.310643 1.282147
|
|---|
| 654 | 6 6 0 5.440826 -2.460137 0.500802
|
|---|
| 655 | 7 1 0 4.657720 -3.583259 -1.166034
|
|---|
| 656 | 8 1 0 2.859057 -1.941490 -1.664593
|
|---|
| 657 | 9 1 0 4.150013 0.481704 1.640710
|
|---|
| 658 | 10 1 0 5.985271 -1.125202 2.106005
|
|---|
| 659 | 11 1 0 6.234891 -3.169527 0.711601
|
|---|
| 660 | 12 7 0 2.346176 0.276483 -0.336296
|
|---|
| 661 | 13 7 0 2.531543 1.655079 -0.135477
|
|---|
| 662 | 14 8 0 0.570706 -1.211740 -0.230738
|
|---|
| 663 | 15 6 0 1.294256 2.224461 -0.049269
|
|---|
| 664 | 16 6 0 1.103734 3.700615 0.011523
|
|---|
| 665 | 17 6 0 3.654946 2.287055 -0.834455
|
|---|
| 666 | 18 6 0 0.309026 1.245270 -0.057974
|
|---|
| 667 | 19 6 0 0.987792 -0.040552 -0.221140
|
|---|
| 668 | 20 6 0 -2.022435 0.771826 0.064011
|
|---|
| 669 | 21 6 0 -3.460313 1.262788 0.232099
|
|---|
| 670 | 22 6 0 -4.278448 0.048924 0.137415
|
|---|
| 671 | 23 6 0 -3.401609 -1.039921 -0.067206
|
|---|
| 672 | 24 1 0 0.055646 3.904996 0.230465
|
|---|
| 673 | 25 1 0 1.356865 4.175688 -0.942950
|
|---|
| 674 | 26 1 0 1.729022 4.152579 0.787277
|
|---|
| 675 | 27 1 0 3.731883 3.317081 -0.489308
|
|---|
| 676 | 28 1 0 3.506721 2.268109 -1.919457
|
|---|
| 677 | 29 1 0 4.577511 1.766752 -0.581035
|
|---|
| 678 | 30 7 0 -1.020401 1.577663 0.096069
|
|---|
| 679 | 31 7 0 -2.085877 -0.598676 -0.118746
|
|---|
| 680 | 32 8 0 -3.805476 2.425465 0.404541
|
|---|
| 681 | 33 6 0 -5.658115 -0.145291 0.218011
|
|---|
| 682 | 34 6 0 -6.159257 -1.440101 0.094135
|
|---|
| 683 | 35 6 0 -5.278145 -2.516709 -0.106834
|
|---|
| 684 | 36 6 0 -3.894466 -2.339650 -0.190913
|
|---|
| 685 | 37 1 0 -3.229451 -3.182474 -0.347295
|
|---|
| 686 | 38 1 0 -1.232821 -1.161795 -0.196725
|
|---|
| 687 | 39 1 0 -5.682639 -3.520383 -0.200654
|
|---|
| 688 | 40 1 0 -6.317512 0.703105 0.375471
|
|---|
| 689 | 41 1 0 -7.227127 -1.622162 0.152667
|
|---|
| 690 | ---------------------------------------------------------------------
|
|---|
| 691 | Rotational constants (GHZ): 0.4431445 0.1138331 0.0933239
|
|---|
| 692 | Standard basis: 6-31G(d,p) (6D, 7F)
|
|---|
| 693 | There are 455 symmetry adapted cartesian basis functions of A symmetry.
|
|---|
| 694 | There are 455 symmetry adapted basis functions of A symmetry.
|
|---|
| 695 | 455 basis functions, 812 primitive gaussians, 455 cartesian basis functions
|
|---|
| 696 | 87 alpha electrons 87 beta electrons
|
|---|
| 697 | nuclear repulsion energy 2025.9647214002 Hartrees.
|
|---|
| 698 | NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
|---|
| 699 | Integral buffers will be 131072 words long.
|
|---|
| 700 | Raffenetti 2 integral format.
|
|---|
| 701 | Two-electron integral symmetry is turned on.
|
|---|
| 702 | ------------------------------------------------------------------------------
|
|---|
| 703 | Polarizable Continuum Model (PCM)
|
|---|
| 704 | =================================
|
|---|
| 705 | Model : C-PCM.
|
|---|
| 706 | Atomic radii : UFF (Universal Force Field).
|
|---|
| 707 | Polarization charges : Total charges.
|
|---|
| 708 | Charge compensation : None.
|
|---|
| 709 | Solution method : On-the-fly selection.
|
|---|
| 710 | Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
|
|---|
| 711 | Cavity algorithm : GePol (No added spheres)
|
|---|
| 712 | Default sphere list used, NSphG= 41.
|
|---|
| 713 | Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
|
|---|
| 714 | Smoothing algorithm: York/Karplus (Gamma=1.0000).
|
|---|
| 715 | Polarization charges: spherical gaussians, with
|
|---|
| 716 | point-specific exponents (IZeta= 3).
|
|---|
| 717 | Self-potential: point-specific (ISelfS= 7).
|
|---|
| 718 | Self-field : sphere-specific E.n sum rule (ISelfD= 2).
|
|---|
| 719 | 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
|
|---|
| 720 | Cavity 1st derivative terms included.
|
|---|
| 721 | Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593
|
|---|
| 722 | ------------------------------------------------------------------------------
|
|---|
| 723 | One-electron integrals computed using PRISM.
|
|---|
| 724 | NBasis= 455 RedAO= T EigKep= 3.83D-04 NBF= 455
|
|---|
| 725 | NBsUse= 455 1.00D-06 EigRej= -1.00D+00 NBFU= 455
|
|---|
| 726 | Initial guess from the checkpoint file: "L6_sob.chk"
|
|---|
| 727 | B after Tr= -0.000000 -0.000000 -0.000000
|
|---|
| 728 | Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg.
|
|---|
| 729 | Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
|
|---|
| 730 | Inv3: Mode=1 IEnd= 30432675.
|
|---|
| 731 | Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 370.
|
|---|
| 732 | Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 3158 1773.
|
|---|
| 733 | Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 370.
|
|---|
| 734 | Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 3184 191.
|
|---|
| 735 | Error on total polarization charges = 0.01065
|
|---|
| 736 | SCF Done: E(UB3LYP) = -1103.14404599 a.u. after 1 cycles
|
|---|
| 737 | Convg = 0.1351D-06 1 Fock formations.
|
|---|
| 738 | S**2 = 0.0000 -V/T = 2.0095
|
|---|
| 739 | <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|---|
| 740 | <L.S>= 0.000000000000E+00
|
|---|
| 741 | Annihilation of the first spin contaminant:
|
|---|
| 742 | S**2 before annihilation -0.0000, after -0.0000
|
|---|
| 743 |
|
|---|
| 744 | **********************************************************************
|
|---|
| 745 |
|
|---|
| 746 | Population analysis using the SCF density.
|
|---|
| 747 |
|
|---|
| 748 | **********************************************************************
|
|---|
| 749 |
|
|---|
| 750 | Orbital symmetries:
|
|---|
| 751 | Alpha Orbitals:
|
|---|
| 752 | Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 753 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 754 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 755 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 756 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 757 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 758 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 759 | (A) (A) (A)
|
|---|
| 760 | Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 761 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 762 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 763 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 764 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 765 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 766 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 767 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 768 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 769 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 770 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 771 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 772 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 773 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 774 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 775 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 776 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 777 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 778 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 779 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 780 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 781 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 782 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 783 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 784 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 785 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 786 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 787 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 788 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 789 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 790 | (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 791 | Beta Orbitals:
|
|---|
| 792 | Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 793 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 794 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 795 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 796 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 797 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 798 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 799 | (A) (A) (A)
|
|---|
| 800 | Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 801 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 802 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 803 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 804 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 805 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 806 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 807 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 808 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 809 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 810 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 811 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 812 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 813 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 814 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 815 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 816 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 817 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 818 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 819 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 820 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 821 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 822 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 823 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 824 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 825 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 826 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 827 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 828 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 829 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 830 | (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 831 | The electronic state is 1-A.
|
|---|
| 832 | Alpha occ. eigenvalues -- -19.14180 -19.12871 -14.42605 -14.41713 -14.36349
|
|---|
| 833 | Alpha occ. eigenvalues -- -14.34165 -10.29917 -10.27661 -10.26501 -10.25493
|
|---|
| 834 | Alpha occ. eigenvalues -- -10.24494 -10.24229 -10.23464 -10.22586 -10.20527
|
|---|
| 835 | Alpha occ. eigenvalues -- -10.20502 -10.20307 -10.20107 -10.20044 -10.19954
|
|---|
| 836 | Alpha occ. eigenvalues -- -10.19912 -10.19774 -10.19763 -10.19242 -10.19180
|
|---|
| 837 | Alpha occ. eigenvalues -- -1.08062 -1.03802 -1.02212 -0.98362 -0.92163
|
|---|
| 838 | Alpha occ. eigenvalues -- -0.89711 -0.85099 -0.84978 -0.81316 -0.77306
|
|---|
| 839 | Alpha occ. eigenvalues -- -0.76476 -0.75657 -0.74426 -0.72189 -0.70826
|
|---|
| 840 | Alpha occ. eigenvalues -- -0.68795 -0.64497 -0.62553 -0.61717 -0.60921
|
|---|
| 841 | Alpha occ. eigenvalues -- -0.58023 -0.57072 -0.55560 -0.54685 -0.53444
|
|---|
| 842 | Alpha occ. eigenvalues -- -0.51654 -0.50200 -0.49440 -0.48980 -0.47423
|
|---|
| 843 | Alpha occ. eigenvalues -- -0.46018 -0.45449 -0.44969 -0.44610 -0.44495
|
|---|
| 844 | Alpha occ. eigenvalues -- -0.44019 -0.43332 -0.43032 -0.42891 -0.42550
|
|---|
| 845 | Alpha occ. eigenvalues -- -0.42409 -0.41708 -0.41351 -0.39673 -0.38050
|
|---|
| 846 | Alpha occ. eigenvalues -- -0.37445 -0.37217 -0.36788 -0.36683 -0.35649
|
|---|
| 847 | Alpha occ. eigenvalues -- -0.35549 -0.34697 -0.32427 -0.30029 -0.28489
|
|---|
| 848 | Alpha occ. eigenvalues -- -0.26660 -0.26354 -0.25895 -0.25101 -0.24388
|
|---|
| 849 | Alpha occ. eigenvalues -- -0.23079 -0.19749
|
|---|
| 850 | Alpha virt. eigenvalues -- -0.08615 -0.02988 -0.01336 -0.01110 -0.00112
|
|---|
| 851 | Alpha virt. eigenvalues -- 0.02058 0.07317 0.09024 0.09710 0.10271
|
|---|
| 852 | Alpha virt. eigenvalues -- 0.11450 0.13023 0.13242 0.13984 0.14143
|
|---|
| 853 | Alpha virt. eigenvalues -- 0.14704 0.15114 0.15502 0.15618 0.16096
|
|---|
| 854 | Alpha virt. eigenvalues -- 0.17033 0.17097 0.17327 0.17371 0.18389
|
|---|
| 855 | Alpha virt. eigenvalues -- 0.18753 0.19190 0.19958 0.20582 0.22097
|
|---|
| 856 | Alpha virt. eigenvalues -- 0.23035 0.23506 0.25079 0.26506 0.26668
|
|---|
| 857 | Alpha virt. eigenvalues -- 0.28157 0.28919 0.29489 0.29737 0.30251
|
|---|
| 858 | Alpha virt. eigenvalues -- 0.32904 0.33636 0.34337 0.34413 0.35668
|
|---|
| 859 | Alpha virt. eigenvalues -- 0.39684 0.40826 0.40946 0.42876 0.45335
|
|---|
| 860 | Alpha virt. eigenvalues -- 0.45950 0.47724 0.49382 0.50130 0.50190
|
|---|
| 861 | Alpha virt. eigenvalues -- 0.50357 0.50903 0.51452 0.51916 0.52595
|
|---|
| 862 | Alpha virt. eigenvalues -- 0.54105 0.54180 0.54698 0.55154 0.55564
|
|---|
| 863 | Alpha virt. eigenvalues -- 0.56006 0.56500 0.56937 0.57727 0.58241
|
|---|
| 864 | Alpha virt. eigenvalues -- 0.58545 0.58953 0.59471 0.59708 0.60244
|
|---|
| 865 | Alpha virt. eigenvalues -- 0.60577 0.60702 0.60743 0.61165 0.61333
|
|---|
| 866 | Alpha virt. eigenvalues -- 0.62480 0.63367 0.64020 0.64740 0.65641
|
|---|
| 867 | Alpha virt. eigenvalues -- 0.65976 0.66906 0.67352 0.68659 0.68948
|
|---|
| 868 | Alpha virt. eigenvalues -- 0.70065 0.70589 0.71477 0.74319 0.75060
|
|---|
| 869 | Alpha virt. eigenvalues -- 0.76195 0.76804 0.79044 0.79451 0.80296
|
|---|
| 870 | Alpha virt. eigenvalues -- 0.80565 0.81112 0.81268 0.81717 0.81945
|
|---|
| 871 | Alpha virt. eigenvalues -- 0.82429 0.82713 0.84191 0.84643 0.84780
|
|---|
| 872 | Alpha virt. eigenvalues -- 0.85329 0.86224 0.86652 0.87808 0.88388
|
|---|
| 873 | Alpha virt. eigenvalues -- 0.88798 0.89431 0.90314 0.91099 0.91946
|
|---|
| 874 | Alpha virt. eigenvalues -- 0.92679 0.93950 0.95408 0.96326 0.97062
|
|---|
| 875 | Alpha virt. eigenvalues -- 0.97360 0.97447 0.99209 0.99373 1.00624
|
|---|
| 876 | Alpha virt. eigenvalues -- 1.01190 1.01961 1.02493 1.04629 1.04798
|
|---|
| 877 | Alpha virt. eigenvalues -- 1.05410 1.06108 1.09343 1.11581 1.11778
|
|---|
| 878 | Alpha virt. eigenvalues -- 1.12877 1.13567 1.14194 1.15955 1.16813
|
|---|
| 879 | Alpha virt. eigenvalues -- 1.17671 1.18585 1.21526 1.22682 1.23687
|
|---|
| 880 | Alpha virt. eigenvalues -- 1.24697 1.26514 1.27655 1.27961 1.29569
|
|---|
| 881 | Alpha virt. eigenvalues -- 1.30291 1.30802 1.31324 1.33241 1.33874
|
|---|
| 882 | Alpha virt. eigenvalues -- 1.34898 1.36168 1.36259 1.37208 1.38690
|
|---|
| 883 | Alpha virt. eigenvalues -- 1.38900 1.39279 1.40259 1.40835 1.40989
|
|---|
| 884 | Alpha virt. eigenvalues -- 1.41348 1.41539 1.42917 1.44149 1.44559
|
|---|
| 885 | Alpha virt. eigenvalues -- 1.46117 1.49871 1.53514 1.55065 1.55734
|
|---|
| 886 | Alpha virt. eigenvalues -- 1.61033 1.64014 1.64534 1.65490 1.66749
|
|---|
| 887 | Alpha virt. eigenvalues -- 1.68804 1.70110 1.71901 1.72603 1.74467
|
|---|
| 888 | Alpha virt. eigenvalues -- 1.75356 1.75855 1.76284 1.76888 1.77807
|
|---|
| 889 | Alpha virt. eigenvalues -- 1.78037 1.79274 1.80719 1.81835 1.82685
|
|---|
| 890 | Alpha virt. eigenvalues -- 1.84558 1.85206 1.85487 1.86413 1.86886
|
|---|
| 891 | Alpha virt. eigenvalues -- 1.87422 1.88130 1.89255 1.90159 1.90457
|
|---|
| 892 | Alpha virt. eigenvalues -- 1.91538 1.92051 1.93686 1.96208 1.96322
|
|---|
| 893 | Alpha virt. eigenvalues -- 1.96797 1.97506 1.97636 1.98453 1.98631
|
|---|
| 894 | Alpha virt. eigenvalues -- 1.98937 1.99821 2.00448 2.00807 2.01662
|
|---|
| 895 | Alpha virt. eigenvalues -- 2.02137 2.02539 2.03417 2.03827 2.04462
|
|---|
| 896 | Alpha virt. eigenvalues -- 2.05306 2.06671 2.07970 2.09002 2.09400
|
|---|
| 897 | Alpha virt. eigenvalues -- 2.10108 2.11071 2.12177 2.13712 2.14998
|
|---|
| 898 | Alpha virt. eigenvalues -- 2.15909 2.16605 2.20431 2.21822 2.24898
|
|---|
| 899 | Alpha virt. eigenvalues -- 2.25521 2.25729 2.27645 2.28271 2.28913
|
|---|
| 900 | Alpha virt. eigenvalues -- 2.30678 2.32430 2.32714 2.34219 2.35336
|
|---|
| 901 | Alpha virt. eigenvalues -- 2.36417 2.37611 2.37819 2.38148 2.38964
|
|---|
| 902 | Alpha virt. eigenvalues -- 2.40621 2.40896 2.41256 2.41986 2.43614
|
|---|
| 903 | Alpha virt. eigenvalues -- 2.43694 2.44100 2.45423 2.46063 2.46736
|
|---|
| 904 | Alpha virt. eigenvalues -- 2.47223 2.48962 2.49533 2.50170 2.50544
|
|---|
| 905 | Alpha virt. eigenvalues -- 2.50979 2.52517 2.54215 2.56365 2.57254
|
|---|
| 906 | Alpha virt. eigenvalues -- 2.57339 2.58185 2.59110 2.59606 2.61439
|
|---|
| 907 | Alpha virt. eigenvalues -- 2.62063 2.62979 2.63674 2.65113 2.65333
|
|---|
| 908 | Alpha virt. eigenvalues -- 2.67718 2.68910 2.69493 2.71035 2.72629
|
|---|
| 909 | Alpha virt. eigenvalues -- 2.73867 2.74388 2.76114 2.76511 2.77483
|
|---|
| 910 | Alpha virt. eigenvalues -- 2.79061 2.80551 2.81401 2.83417 2.84292
|
|---|
| 911 | Alpha virt. eigenvalues -- 2.85871 2.86813 2.88052 2.89560 2.92390
|
|---|
| 912 | Alpha virt. eigenvalues -- 2.93999 2.97337 2.98058 3.00811 3.04128
|
|---|
| 913 | Alpha virt. eigenvalues -- 3.04966 3.07332 3.10525 3.11270 3.13421
|
|---|
| 914 | Alpha virt. eigenvalues -- 3.17355 3.18903 3.19631 3.20649 3.23543
|
|---|
| 915 | Alpha virt. eigenvalues -- 3.23826 3.24523 3.24989 3.29349 3.33419
|
|---|
| 916 | Alpha virt. eigenvalues -- 3.35191 3.38462 3.41168 3.41783 3.42177
|
|---|
| 917 | Alpha virt. eigenvalues -- 3.44510 3.47169 3.47700 3.47856 3.51034
|
|---|
| 918 | Alpha virt. eigenvalues -- 3.59427 3.85450 3.88583 3.98971 4.01044
|
|---|
| 919 | Alpha virt. eigenvalues -- 4.10152 4.12512 4.12866 4.14286 4.15588
|
|---|
| 920 | Alpha virt. eigenvalues -- 4.17499 4.19620 4.22110 4.26458 4.32628
|
|---|
| 921 | Alpha virt. eigenvalues -- 4.35177 4.41788 4.43619 4.44480 4.44636
|
|---|
| 922 | Alpha virt. eigenvalues -- 4.48245 4.51685 4.54967 4.67616 4.79771
|
|---|
| 923 | Alpha virt. eigenvalues -- 4.83018 4.89902 4.96719
|
|---|
| 924 | Beta occ. eigenvalues -- -19.14180 -19.12871 -14.42605 -14.41713 -14.36349
|
|---|
| 925 | Beta occ. eigenvalues -- -14.34165 -10.29917 -10.27661 -10.26501 -10.25493
|
|---|
| 926 | Beta occ. eigenvalues -- -10.24494 -10.24229 -10.23464 -10.22586 -10.20527
|
|---|
| 927 | Beta occ. eigenvalues -- -10.20502 -10.20307 -10.20107 -10.20044 -10.19954
|
|---|
| 928 | Beta occ. eigenvalues -- -10.19912 -10.19774 -10.19763 -10.19242 -10.19180
|
|---|
| 929 | Beta occ. eigenvalues -- -1.08062 -1.03802 -1.02212 -0.98362 -0.92163
|
|---|
| 930 | Beta occ. eigenvalues -- -0.89711 -0.85099 -0.84978 -0.81316 -0.77306
|
|---|
| 931 | Beta occ. eigenvalues -- -0.76476 -0.75657 -0.74426 -0.72189 -0.70826
|
|---|
| 932 | Beta occ. eigenvalues -- -0.68795 -0.64497 -0.62553 -0.61717 -0.60921
|
|---|
| 933 | Beta occ. eigenvalues -- -0.58023 -0.57072 -0.55560 -0.54685 -0.53444
|
|---|
| 934 | Beta occ. eigenvalues -- -0.51654 -0.50200 -0.49440 -0.48980 -0.47423
|
|---|
| 935 | Beta occ. eigenvalues -- -0.46018 -0.45449 -0.44969 -0.44610 -0.44495
|
|---|
| 936 | Beta occ. eigenvalues -- -0.44019 -0.43332 -0.43032 -0.42891 -0.42550
|
|---|
| 937 | Beta occ. eigenvalues -- -0.42409 -0.41708 -0.41351 -0.39673 -0.38050
|
|---|
| 938 | Beta occ. eigenvalues -- -0.37445 -0.37217 -0.36788 -0.36683 -0.35649
|
|---|
| 939 | Beta occ. eigenvalues -- -0.35549 -0.34697 -0.32427 -0.30029 -0.28489
|
|---|
| 940 | Beta occ. eigenvalues -- -0.26660 -0.26354 -0.25895 -0.25101 -0.24388
|
|---|
| 941 | Beta occ. eigenvalues -- -0.23079 -0.19749
|
|---|
| 942 | Beta virt. eigenvalues -- -0.08615 -0.02988 -0.01336 -0.01110 -0.00112
|
|---|
| 943 | Beta virt. eigenvalues -- 0.02058 0.07317 0.09024 0.09710 0.10271
|
|---|
| 944 | Beta virt. eigenvalues -- 0.11450 0.13023 0.13242 0.13984 0.14143
|
|---|
| 945 | Beta virt. eigenvalues -- 0.14704 0.15114 0.15502 0.15618 0.16096
|
|---|
| 946 | Beta virt. eigenvalues -- 0.17033 0.17097 0.17327 0.17371 0.18389
|
|---|
| 947 | Beta virt. eigenvalues -- 0.18753 0.19190 0.19958 0.20582 0.22097
|
|---|
| 948 | Beta virt. eigenvalues -- 0.23035 0.23506 0.25079 0.26506 0.26668
|
|---|
| 949 | Beta virt. eigenvalues -- 0.28157 0.28919 0.29489 0.29737 0.30251
|
|---|
| 950 | Beta virt. eigenvalues -- 0.32904 0.33636 0.34337 0.34413 0.35668
|
|---|
| 951 | Beta virt. eigenvalues -- 0.39684 0.40826 0.40946 0.42876 0.45335
|
|---|
| 952 | Beta virt. eigenvalues -- 0.45950 0.47724 0.49382 0.50130 0.50190
|
|---|
| 953 | Beta virt. eigenvalues -- 0.50357 0.50903 0.51452 0.51916 0.52595
|
|---|
| 954 | Beta virt. eigenvalues -- 0.54105 0.54180 0.54698 0.55154 0.55564
|
|---|
| 955 | Beta virt. eigenvalues -- 0.56006 0.56500 0.56937 0.57727 0.58241
|
|---|
| 956 | Beta virt. eigenvalues -- 0.58545 0.58953 0.59471 0.59708 0.60244
|
|---|
| 957 | Beta virt. eigenvalues -- 0.60577 0.60702 0.60743 0.61165 0.61333
|
|---|
| 958 | Beta virt. eigenvalues -- 0.62480 0.63367 0.64020 0.64740 0.65641
|
|---|
| 959 | Beta virt. eigenvalues -- 0.65976 0.66906 0.67352 0.68659 0.68948
|
|---|
| 960 | Beta virt. eigenvalues -- 0.70065 0.70589 0.71477 0.74319 0.75060
|
|---|
| 961 | Beta virt. eigenvalues -- 0.76195 0.76804 0.79044 0.79451 0.80296
|
|---|
| 962 | Beta virt. eigenvalues -- 0.80565 0.81112 0.81268 0.81717 0.81945
|
|---|
| 963 | Beta virt. eigenvalues -- 0.82429 0.82713 0.84191 0.84643 0.84780
|
|---|
| 964 | Beta virt. eigenvalues -- 0.85329 0.86224 0.86652 0.87808 0.88388
|
|---|
| 965 | Beta virt. eigenvalues -- 0.88798 0.89431 0.90314 0.91099 0.91946
|
|---|
| 966 | Beta virt. eigenvalues -- 0.92679 0.93950 0.95408 0.96326 0.97062
|
|---|
| 967 | Beta virt. eigenvalues -- 0.97360 0.97447 0.99209 0.99373 1.00624
|
|---|
| 968 | Beta virt. eigenvalues -- 1.01190 1.01961 1.02493 1.04629 1.04798
|
|---|
| 969 | Beta virt. eigenvalues -- 1.05410 1.06108 1.09343 1.11581 1.11778
|
|---|
| 970 | Beta virt. eigenvalues -- 1.12877 1.13567 1.14194 1.15955 1.16813
|
|---|
| 971 | Beta virt. eigenvalues -- 1.17671 1.18585 1.21526 1.22682 1.23687
|
|---|
| 972 | Beta virt. eigenvalues -- 1.24697 1.26514 1.27655 1.27961 1.29569
|
|---|
| 973 | Beta virt. eigenvalues -- 1.30291 1.30802 1.31324 1.33241 1.33874
|
|---|
| 974 | Beta virt. eigenvalues -- 1.34898 1.36168 1.36259 1.37208 1.38690
|
|---|
| 975 | Beta virt. eigenvalues -- 1.38900 1.39279 1.40259 1.40835 1.40989
|
|---|
| 976 | Beta virt. eigenvalues -- 1.41348 1.41539 1.42917 1.44149 1.44559
|
|---|
| 977 | Beta virt. eigenvalues -- 1.46117 1.49871 1.53514 1.55065 1.55734
|
|---|
| 978 | Beta virt. eigenvalues -- 1.61033 1.64014 1.64534 1.65490 1.66749
|
|---|
| 979 | Beta virt. eigenvalues -- 1.68804 1.70110 1.71901 1.72603 1.74467
|
|---|
| 980 | Beta virt. eigenvalues -- 1.75356 1.75855 1.76284 1.76888 1.77807
|
|---|
| 981 | Beta virt. eigenvalues -- 1.78037 1.79274 1.80719 1.81835 1.82685
|
|---|
| 982 | Beta virt. eigenvalues -- 1.84558 1.85206 1.85487 1.86413 1.86886
|
|---|
| 983 | Beta virt. eigenvalues -- 1.87422 1.88130 1.89255 1.90159 1.90457
|
|---|
| 984 | Beta virt. eigenvalues -- 1.91538 1.92051 1.93686 1.96208 1.96322
|
|---|
| 985 | Beta virt. eigenvalues -- 1.96797 1.97506 1.97636 1.98453 1.98631
|
|---|
| 986 | Beta virt. eigenvalues -- 1.98937 1.99821 2.00448 2.00807 2.01662
|
|---|
| 987 | Beta virt. eigenvalues -- 2.02137 2.02539 2.03417 2.03827 2.04462
|
|---|
| 988 | Beta virt. eigenvalues -- 2.05306 2.06671 2.07970 2.09002 2.09400
|
|---|
| 989 | Beta virt. eigenvalues -- 2.10108 2.11071 2.12177 2.13712 2.14998
|
|---|
| 990 | Beta virt. eigenvalues -- 2.15909 2.16605 2.20431 2.21822 2.24898
|
|---|
| 991 | Beta virt. eigenvalues -- 2.25521 2.25729 2.27645 2.28271 2.28913
|
|---|
| 992 | Beta virt. eigenvalues -- 2.30678 2.32430 2.32714 2.34219 2.35336
|
|---|
| 993 | Beta virt. eigenvalues -- 2.36417 2.37611 2.37819 2.38148 2.38964
|
|---|
| 994 | Beta virt. eigenvalues -- 2.40621 2.40896 2.41256 2.41986 2.43614
|
|---|
| 995 | Beta virt. eigenvalues -- 2.43694 2.44100 2.45423 2.46063 2.46736
|
|---|
| 996 | Beta virt. eigenvalues -- 2.47223 2.48962 2.49533 2.50170 2.50544
|
|---|
| 997 | Beta virt. eigenvalues -- 2.50979 2.52517 2.54215 2.56365 2.57254
|
|---|
| 998 | Beta virt. eigenvalues -- 2.57339 2.58185 2.59110 2.59606 2.61439
|
|---|
| 999 | Beta virt. eigenvalues -- 2.62063 2.62979 2.63674 2.65113 2.65333
|
|---|
| 1000 | Beta virt. eigenvalues -- 2.67718 2.68910 2.69493 2.71035 2.72629
|
|---|
| 1001 | Beta virt. eigenvalues -- 2.73867 2.74388 2.76114 2.76511 2.77483
|
|---|
| 1002 | Beta virt. eigenvalues -- 2.79061 2.80551 2.81401 2.83417 2.84292
|
|---|
| 1003 | Beta virt. eigenvalues -- 2.85871 2.86813 2.88052 2.89560 2.92390
|
|---|
| 1004 | Beta virt. eigenvalues -- 2.93999 2.97337 2.98058 3.00811 3.04128
|
|---|
| 1005 | Beta virt. eigenvalues -- 3.04966 3.07332 3.10525 3.11270 3.13421
|
|---|
| 1006 | Beta virt. eigenvalues -- 3.17355 3.18903 3.19631 3.20649 3.23543
|
|---|
| 1007 | Beta virt. eigenvalues -- 3.23826 3.24523 3.24989 3.29349 3.33419
|
|---|
| 1008 | Beta virt. eigenvalues -- 3.35191 3.38462 3.41168 3.41783 3.42177
|
|---|
| 1009 | Beta virt. eigenvalues -- 3.44510 3.47169 3.47700 3.47856 3.51034
|
|---|
| 1010 | Beta virt. eigenvalues -- 3.59427 3.85450 3.88583 3.98971 4.01044
|
|---|
| 1011 | Beta virt. eigenvalues -- 4.10152 4.12512 4.12866 4.14286 4.15588
|
|---|
| 1012 | Beta virt. eigenvalues -- 4.17499 4.19620 4.22110 4.26458 4.32628
|
|---|
| 1013 | Beta virt. eigenvalues -- 4.35177 4.41788 4.43619 4.44480 4.44636
|
|---|
| 1014 | Beta virt. eigenvalues -- 4.48245 4.51685 4.54967 4.67616 4.79771
|
|---|
| 1015 | Beta virt. eigenvalues -- 4.83018 4.89902 4.96719
|
|---|
| 1016 | Condensed to atoms (all electrons):
|
|---|
| 1017 | 1 2 3 4 5 6
|
|---|
| 1018 | 1 C 4.838605 0.519337 -0.016730 -0.041576 -0.028607 0.539129
|
|---|
| 1019 | 2 C 0.519337 4.878982 0.542389 -0.061797 -0.041360 -0.043456
|
|---|
| 1020 | 3 C -0.016730 0.542389 4.676170 0.530851 -0.018384 -0.036306
|
|---|
| 1021 | 4 C -0.041576 -0.061797 0.530851 4.905469 0.521542 -0.044779
|
|---|
| 1022 | 5 C -0.028607 -0.041360 -0.018384 0.521542 4.832019 0.542765
|
|---|
| 1023 | 6 C 0.539129 -0.043456 -0.036306 -0.044779 0.542765 4.824819
|
|---|
| 1024 | 7 H 0.371195 -0.035104 0.003621 0.000793 0.004393 -0.039368
|
|---|
| 1025 | 8 H -0.037815 0.370630 -0.038861 0.005549 0.000122 0.004734
|
|---|
| 1026 | 9 H 0.000226 0.005155 -0.039119 0.369729 -0.036072 0.004442
|
|---|
| 1027 | 10 H 0.004292 0.000873 0.003421 -0.034716 0.370234 -0.038831
|
|---|
| 1028 | 11 H -0.039842 0.004584 0.000563 0.004810 -0.040081 0.374970
|
|---|
| 1029 | 12 N 0.004585 -0.059821 0.209334 -0.064195 0.005096 0.000323
|
|---|
| 1030 | 13 N -0.000083 0.003923 -0.039471 -0.004765 0.000039 0.000002
|
|---|
| 1031 | 14 O -0.000085 0.003818 0.002786 -0.000101 -0.000013 0.000007
|
|---|
| 1032 | 15 C 0.000006 -0.000413 0.004275 0.001369 -0.000006 0.000000
|
|---|
| 1033 | 16 C -0.000000 0.000003 -0.000127 -0.000006 -0.000000 0.000000
|
|---|
| 1034 | 17 C 0.000021 0.000229 -0.004076 -0.005023 -0.000302 0.000009
|
|---|
| 1035 | 18 C -0.000005 0.000610 0.005532 -0.000844 -0.000003 0.000000
|
|---|
| 1036 | 19 C 0.000030 -0.001928 -0.021349 0.001432 -0.000015 0.000027
|
|---|
| 1037 | 20 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1038 | 21 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1039 | 22 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1040 | 23 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1041 | 24 H 0.000000 -0.000000 0.000004 -0.000000 0.000000 0.000000
|
|---|
| 1042 | 25 H 0.000000 -0.000000 -0.000009 0.000001 -0.000000 0.000000
|
|---|
| 1043 | 26 H -0.000000 -0.000000 0.000016 -0.000003 0.000000 0.000000
|
|---|
| 1044 | 27 H 0.000000 -0.000001 -0.000032 0.000038 -0.000003 -0.000000
|
|---|
| 1045 | 28 H -0.000003 0.000013 0.000023 0.000312 0.000006 0.000001
|
|---|
| 1046 | 29 H -0.000081 -0.000116 0.008588 0.005356 0.000095 -0.000029
|
|---|
| 1047 | 30 N -0.000000 0.000001 -0.000045 -0.000003 -0.000000 0.000000
|
|---|
| 1048 | 31 N -0.000000 0.000001 0.000005 -0.000000 -0.000000 -0.000000
|
|---|
| 1049 | 32 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1050 | 33 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 1051 | 34 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1052 | 35 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1053 | 36 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1054 | 37 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1055 | 38 H 0.000000 -0.000012 -0.000039 0.000000 -0.000000 0.000000
|
|---|
| 1056 | 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1057 | 40 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1058 | 41 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1059 | 7 8 9 10 11 12
|
|---|
| 1060 | 1 C 0.371195 -0.037815 0.000226 0.004292 -0.039842 0.004585
|
|---|
| 1061 | 2 C -0.035104 0.370630 0.005155 0.000873 0.004584 -0.059821
|
|---|
| 1062 | 3 C 0.003621 -0.038861 -0.039119 0.003421 0.000563 0.209334
|
|---|
| 1063 | 4 C 0.000793 0.005549 0.369729 -0.034716 0.004810 -0.064195
|
|---|
| 1064 | 5 C 0.004393 0.000122 -0.036072 0.370234 -0.040081 0.005096
|
|---|
| 1065 | 6 C -0.039368 0.004734 0.004442 -0.038831 0.374970 0.000323
|
|---|
| 1066 | 7 H 0.593454 -0.005797 0.000014 -0.000179 -0.005590 -0.000111
|
|---|
| 1067 | 8 H -0.005797 0.587742 -0.000147 0.000014 -0.000150 -0.007928
|
|---|
| 1068 | 9 H 0.000014 -0.000147 0.584069 -0.005361 -0.000152 -0.011775
|
|---|
| 1069 | 10 H -0.000179 0.000014 -0.005361 0.592463 -0.005578 -0.000132
|
|---|
| 1070 | 11 H -0.005590 -0.000150 -0.000152 -0.005578 0.597204 0.000003
|
|---|
| 1071 | 12 N -0.000111 -0.007928 -0.011775 -0.000132 0.000003 7.180330
|
|---|
| 1072 | 13 N 0.000001 0.000022 0.008627 -0.000000 -0.000000 0.199151
|
|---|
| 1073 | 14 O -0.000005 0.003519 0.000022 0.000000 0.000000 -0.082853
|
|---|
| 1074 | 15 C -0.000000 -0.000028 0.000094 0.000000 -0.000000 -0.071163
|
|---|
| 1075 | 16 C 0.000000 0.000000 -0.000002 -0.000000 -0.000000 0.004097
|
|---|
| 1076 | 17 C -0.000000 0.000019 -0.001073 -0.000001 0.000000 -0.055283
|
|---|
| 1077 | 18 C -0.000000 0.000008 -0.000151 -0.000000 0.000000 -0.077280
|
|---|
| 1078 | 19 C -0.000008 0.002259 0.000043 -0.000001 0.000000 0.240146
|
|---|
| 1079 | 20 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000059
|
|---|
| 1080 | 21 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000003
|
|---|
| 1081 | 22 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1082 | 23 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000001
|
|---|
| 1083 | 24 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000129
|
|---|
| 1084 | 25 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000016
|
|---|
| 1085 | 26 H 0.000000 -0.000000 0.000012 -0.000000 0.000000 0.000092
|
|---|
| 1086 | 27 H 0.000000 0.000000 -0.000014 0.000000 -0.000000 0.004058
|
|---|
| 1087 | 28 H 0.000000 0.000004 0.000145 0.000000 -0.000000 0.002188
|
|---|
| 1088 | 29 H -0.000000 -0.000005 -0.000889 -0.000003 -0.000000 -0.006348
|
|---|
| 1089 | 30 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004181
|
|---|
| 1090 | 31 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000220
|
|---|
| 1091 | 32 O 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1092 | 33 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1093 | 34 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1094 | 35 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 1095 | 36 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1096 | 37 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1097 | 38 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.001100
|
|---|
| 1098 | 39 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1099 | 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1100 | 41 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 1101 | 13 14 15 16 17 18
|
|---|
| 1102 | 1 C -0.000083 -0.000085 0.000006 -0.000000 0.000021 -0.000005
|
|---|
| 1103 | 2 C 0.003923 0.003818 -0.000413 0.000003 0.000229 0.000610
|
|---|
| 1104 | 3 C -0.039471 0.002786 0.004275 -0.000127 -0.004076 0.005532
|
|---|
| 1105 | 4 C -0.004765 -0.000101 0.001369 -0.000006 -0.005023 -0.000844
|
|---|
| 1106 | 5 C 0.000039 -0.000013 -0.000006 -0.000000 -0.000302 -0.000003
|
|---|
| 1107 | 6 C 0.000002 0.000007 0.000000 0.000000 0.000009 0.000000
|
|---|
| 1108 | 7 H 0.000001 -0.000005 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1109 | 8 H 0.000022 0.003519 -0.000028 0.000000 0.000019 0.000008
|
|---|
| 1110 | 9 H 0.008627 0.000022 0.000094 -0.000002 -0.001073 -0.000151
|
|---|
| 1111 | 10 H -0.000000 0.000000 0.000000 -0.000000 -0.000001 -0.000000
|
|---|
| 1112 | 11 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1113 | 12 N 0.199151 -0.082853 -0.071163 0.004097 -0.055283 -0.077280
|
|---|
| 1114 | 13 N 6.835978 0.002918 0.296757 -0.070589 0.288174 0.004507
|
|---|
| 1115 | 14 O 0.002918 8.225800 0.002596 -0.000052 -0.000027 -0.071188
|
|---|
| 1116 | 15 C 0.296757 0.002596 4.802741 0.373160 -0.047495 0.475085
|
|---|
| 1117 | 16 C -0.070589 -0.000052 0.373160 5.008941 -0.002311 -0.046195
|
|---|
| 1118 | 17 C 0.288174 -0.000027 -0.047495 -0.002311 4.856458 0.000946
|
|---|
| 1119 | 18 C 0.004507 -0.071188 0.475085 -0.046195 0.000946 5.046432
|
|---|
| 1120 | 19 C -0.094461 0.491571 -0.048055 0.006756 0.005004 0.294966
|
|---|
| 1121 | 20 C -0.000142 0.002237 0.004452 0.000333 0.000002 -0.055443
|
|---|
| 1122 | 21 C 0.000001 0.000073 -0.000178 0.000018 -0.000000 0.004484
|
|---|
| 1123 | 22 C -0.000000 -0.000056 0.000003 -0.000000 -0.000000 -0.000143
|
|---|
| 1124 | 23 C -0.000000 0.001070 0.000014 0.000000 0.000000 0.000409
|
|---|
| 1125 | 24 H 0.003771 -0.000001 -0.027846 0.374685 0.000104 -0.008121
|
|---|
| 1126 | 25 H -0.002958 0.000000 -0.026200 0.375192 0.001086 -0.000143
|
|---|
| 1127 | 26 H -0.001286 0.000001 -0.024569 0.371417 -0.001076 0.001874
|
|---|
| 1128 | 27 H -0.028851 0.000001 -0.005685 0.003650 0.387555 0.000271
|
|---|
| 1129 | 28 H -0.041760 -0.000011 0.000200 0.000003 0.378570 0.000169
|
|---|
| 1130 | 29 H -0.033654 0.000001 0.003305 0.000058 0.386923 -0.000011
|
|---|
| 1131 | 30 N 0.005195 -0.002218 -0.070671 -0.013701 -0.000037 0.351304
|
|---|
| 1132 | 31 N 0.000004 -0.036566 0.000173 -0.000007 -0.000000 -0.003788
|
|---|
| 1133 | 32 O -0.000000 0.000000 0.000018 -0.000017 0.000000 0.000321
|
|---|
| 1134 | 33 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000001
|
|---|
| 1135 | 34 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 1136 | 35 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1137 | 36 C 0.000000 -0.000002 -0.000000 0.000000 -0.000000 0.000007
|
|---|
| 1138 | 37 H 0.000000 -0.000032 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1139 | 38 H -0.000029 0.069945 0.000023 -0.000000 0.000001 -0.003826
|
|---|
| 1140 | 39 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 1141 | 40 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1142 | 41 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1143 | 19 20 21 22 23 24
|
|---|
| 1144 | 1 C 0.000030 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1145 | 2 C -0.001928 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1146 | 3 C -0.021349 0.000000 -0.000000 0.000000 -0.000000 0.000004
|
|---|
| 1147 | 4 C 0.001432 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1148 | 5 C -0.000015 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1149 | 6 C 0.000027 -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1150 | 7 H -0.000008 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1151 | 8 H 0.002259 -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1152 | 9 H 0.000043 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 1153 | 10 H -0.000001 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 1154 | 11 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1155 | 12 N 0.240146 0.000059 0.000003 -0.000000 0.000001 -0.000129
|
|---|
| 1156 | 13 N -0.094461 -0.000142 0.000001 -0.000000 -0.000000 0.003771
|
|---|
| 1157 | 14 O 0.491571 0.002237 0.000073 -0.000056 0.001070 -0.000001
|
|---|
| 1158 | 15 C -0.048055 0.004452 -0.000178 0.000003 0.000014 -0.027846
|
|---|
| 1159 | 16 C 0.006756 0.000333 0.000018 -0.000000 0.000000 0.374685
|
|---|
| 1160 | 17 C 0.005004 0.000002 -0.000000 -0.000000 0.000000 0.000104
|
|---|
| 1161 | 18 C 0.294966 -0.055443 0.004484 -0.000143 0.000409 -0.008121
|
|---|
| 1162 | 19 C 4.563512 -0.008023 -0.000144 -0.000026 0.000013 0.000563
|
|---|
| 1163 | 20 C -0.008023 4.868227 0.253462 -0.112157 -0.049302 -0.000041
|
|---|
| 1164 | 21 C -0.000144 0.253462 4.781160 0.243592 0.000857 -0.000029
|
|---|
| 1165 | 22 C -0.000026 -0.112157 0.243592 5.130932 0.456545 0.000004
|
|---|
| 1166 | 23 C 0.000013 -0.049302 0.000857 0.456545 4.684642 -0.000001
|
|---|
| 1167 | 24 H 0.000563 -0.000041 -0.000029 0.000004 -0.000001 0.532550
|
|---|
| 1168 | 25 H -0.000045 0.000008 -0.000001 0.000000 -0.000000 -0.023445
|
|---|
| 1169 | 26 H -0.000193 0.000004 -0.000000 0.000000 -0.000000 -0.022837
|
|---|
| 1170 | 27 H -0.000197 0.000000 -0.000000 0.000000 -0.000000 0.000023
|
|---|
| 1171 | 28 H 0.001018 -0.000001 -0.000000 -0.000000 0.000000 -0.000020
|
|---|
| 1172 | 29 H -0.000347 -0.000000 0.000000 0.000000 -0.000000 -0.000002
|
|---|
| 1173 | 30 N -0.068856 0.466837 -0.056986 0.008495 0.001848 0.017419
|
|---|
| 1174 | 31 N 0.003687 0.252509 -0.092191 -0.028680 0.224205 0.000024
|
|---|
| 1175 | 32 O -0.000003 -0.083038 0.587465 -0.086842 0.003931 0.000124
|
|---|
| 1176 | 33 C 0.000000 0.011565 -0.065803 0.499706 -0.056726 -0.000000
|
|---|
| 1177 | 34 C 0.000000 -0.000129 0.006744 -0.022436 -0.037795 -0.000000
|
|---|
| 1178 | 35 C -0.000000 -0.000235 -0.000073 -0.037833 -0.005419 0.000000
|
|---|
| 1179 | 36 C 0.000004 0.001783 0.009249 -0.053020 0.499026 0.000000
|
|---|
| 1180 | 37 H -0.000000 0.000168 -0.000237 0.004505 -0.031594 -0.000000
|
|---|
| 1181 | 38 H -0.005141 -0.022467 0.003925 0.002461 -0.017223 -0.000002
|
|---|
| 1182 | 39 H -0.000000 0.000001 0.000009 0.001006 0.002712 0.000000
|
|---|
| 1183 | 40 H 0.000000 0.000391 -0.005755 -0.041162 0.005103 -0.000000
|
|---|
| 1184 | 41 H 0.000000 0.000005 -0.000143 0.002829 0.000888 -0.000000
|
|---|
| 1185 | 25 26 27 28 29 30
|
|---|
| 1186 | 1 C 0.000000 -0.000000 0.000000 -0.000003 -0.000081 -0.000000
|
|---|
| 1187 | 2 C -0.000000 -0.000000 -0.000001 0.000013 -0.000116 0.000001
|
|---|
| 1188 | 3 C -0.000009 0.000016 -0.000032 0.000023 0.008588 -0.000045
|
|---|
| 1189 | 4 C 0.000001 -0.000003 0.000038 0.000312 0.005356 -0.000003
|
|---|
| 1190 | 5 C -0.000000 0.000000 -0.000003 0.000006 0.000095 -0.000000
|
|---|
| 1191 | 6 C 0.000000 0.000000 -0.000000 0.000001 -0.000029 0.000000
|
|---|
| 1192 | 7 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1193 | 8 H 0.000000 -0.000000 0.000000 0.000004 -0.000005 0.000000
|
|---|
| 1194 | 9 H 0.000000 0.000012 -0.000014 0.000145 -0.000889 0.000000
|
|---|
| 1195 | 10 H 0.000000 -0.000000 0.000000 0.000000 -0.000003 0.000000
|
|---|
| 1196 | 11 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 1197 | 12 N -0.000016 0.000092 0.004058 0.002188 -0.006348 0.004181
|
|---|
| 1198 | 13 N -0.002958 -0.001286 -0.028851 -0.041760 -0.033654 0.005195
|
|---|
| 1199 | 14 O 0.000000 0.000001 0.000001 -0.000011 0.000001 -0.002218
|
|---|
| 1200 | 15 C -0.026200 -0.024569 -0.005685 0.000200 0.003305 -0.070671
|
|---|
| 1201 | 16 C 0.375192 0.371417 0.003650 0.000003 0.000058 -0.013701
|
|---|
| 1202 | 17 C 0.001086 -0.001076 0.387555 0.378570 0.386923 -0.000037
|
|---|
| 1203 | 18 C -0.000143 0.001874 0.000271 0.000169 -0.000011 0.351304
|
|---|
| 1204 | 19 C -0.000045 -0.000193 -0.000197 0.001018 -0.000347 -0.068856
|
|---|
| 1205 | 20 C 0.000008 0.000004 0.000000 -0.000001 -0.000000 0.466837
|
|---|
| 1206 | 21 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.056986
|
|---|
| 1207 | 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.008495
|
|---|
| 1208 | 23 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.001848
|
|---|
| 1209 | 24 H -0.023445 -0.022837 0.000023 -0.000020 -0.000002 0.017419
|
|---|
| 1210 | 25 H 0.549648 -0.029291 -0.000209 0.000912 -0.000056 0.000308
|
|---|
| 1211 | 26 H -0.029291 0.552554 0.000812 0.000098 -0.000024 0.000410
|
|---|
| 1212 | 27 H -0.000209 0.000812 0.529372 -0.028581 -0.022446 0.000002
|
|---|
| 1213 | 28 H 0.000912 0.000098 -0.028581 0.569370 -0.035364 -0.000012
|
|---|
| 1214 | 29 H -0.000056 -0.000024 -0.022446 -0.035364 0.543049 0.000002
|
|---|
| 1215 | 30 N 0.000308 0.000410 0.000002 -0.000012 0.000002 7.029408
|
|---|
| 1216 | 31 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.082083
|
|---|
| 1217 | 32 O -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.001581
|
|---|
| 1218 | 33 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000091
|
|---|
| 1219 | 34 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1220 | 35 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000002
|
|---|
| 1221 | 36 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000176
|
|---|
| 1222 | 37 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000002
|
|---|
| 1223 | 38 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.001325
|
|---|
| 1224 | 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1225 | 40 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1226 | 41 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1227 | 31 32 33 34 35 36
|
|---|
| 1228 | 1 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1229 | 2 C 0.000001 -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1230 | 3 C 0.000005 -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1231 | 4 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1232 | 5 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1233 | 6 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1234 | 7 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 1235 | 8 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1236 | 9 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1237 | 10 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 1238 | 11 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1239 | 12 N -0.000220 -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1240 | 13 N 0.000004 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1241 | 14 O -0.036566 0.000000 -0.000000 0.000000 -0.000000 -0.000002
|
|---|
| 1242 | 15 C 0.000173 0.000018 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1243 | 16 C -0.000007 -0.000017 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1244 | 17 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1245 | 18 C -0.003788 0.000321 -0.000001 0.000000 0.000000 0.000007
|
|---|
| 1246 | 19 C 0.003687 -0.000003 0.000000 0.000000 -0.000000 0.000004
|
|---|
| 1247 | 20 C 0.252509 -0.083038 0.011565 -0.000129 -0.000235 0.001783
|
|---|
| 1248 | 21 C -0.092191 0.587465 -0.065803 0.006744 -0.000073 0.009249
|
|---|
| 1249 | 22 C -0.028680 -0.086842 0.499706 -0.022436 -0.037833 -0.053020
|
|---|
| 1250 | 23 C 0.224205 0.003931 -0.056726 -0.037795 -0.005419 0.499026
|
|---|
| 1251 | 24 H 0.000024 0.000124 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1252 | 25 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1253 | 26 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1254 | 27 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1255 | 28 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1256 | 29 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1257 | 30 N -0.082083 0.001581 -0.000091 0.000000 0.000002 -0.000176
|
|---|
| 1258 | 31 N 7.227236 0.003755 0.008648 -0.000025 0.005341 -0.081573
|
|---|
| 1259 | 32 O 0.003755 8.090503 0.000823 0.000212 -0.000002 -0.000085
|
|---|
| 1260 | 33 C 0.008648 0.000823 4.967781 0.502310 -0.028894 -0.046818
|
|---|
| 1261 | 34 C -0.000025 0.000212 0.502310 4.879335 0.522305 -0.036169
|
|---|
| 1262 | 35 C 0.005341 -0.000002 -0.028894 0.522305 4.831904 0.510371
|
|---|
| 1263 | 36 C -0.081573 -0.000085 -0.046818 -0.036169 0.510371 4.992335
|
|---|
| 1264 | 37 H -0.005327 0.000000 0.000514 0.003926 -0.039168 0.365883
|
|---|
| 1265 | 38 H 0.301975 -0.000028 -0.000042 0.000006 -0.000065 -0.003300
|
|---|
| 1266 | 39 H -0.000105 -0.000000 0.004245 -0.037721 0.371411 -0.035518
|
|---|
| 1267 | 40 H -0.000155 0.004538 0.366649 -0.039282 0.004293 0.000444
|
|---|
| 1268 | 41 H 0.000002 0.000001 -0.036833 0.374699 -0.038155 0.004262
|
|---|
| 1269 | 37 38 39 40 41
|
|---|
| 1270 | 1 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 1271 | 2 C 0.000000 -0.000012 0.000000 0.000000 -0.000000
|
|---|
| 1272 | 3 C 0.000000 -0.000039 0.000000 0.000000 -0.000000
|
|---|
| 1273 | 4 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 1274 | 5 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1275 | 6 C 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1276 | 7 H -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1277 | 8 H 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1278 | 9 H -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1279 | 10 H -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1280 | 11 H 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 1281 | 12 N -0.000000 0.001100 -0.000000 -0.000000 0.000000
|
|---|
| 1282 | 13 N 0.000000 -0.000029 0.000000 0.000000 0.000000
|
|---|
| 1283 | 14 O -0.000032 0.069945 -0.000000 -0.000000 0.000000
|
|---|
| 1284 | 15 C -0.000000 0.000023 -0.000000 -0.000000 -0.000000
|
|---|
| 1285 | 16 C 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1286 | 17 C -0.000000 0.000001 -0.000000 -0.000000 -0.000000
|
|---|
| 1287 | 18 C 0.000000 -0.003826 -0.000000 -0.000000 -0.000000
|
|---|
| 1288 | 19 C -0.000000 -0.005141 -0.000000 0.000000 0.000000
|
|---|
| 1289 | 20 C 0.000168 -0.022467 0.000001 0.000391 0.000005
|
|---|
| 1290 | 21 C -0.000237 0.003925 0.000009 -0.005755 -0.000143
|
|---|
| 1291 | 22 C 0.004505 0.002461 0.001006 -0.041162 0.002829
|
|---|
| 1292 | 23 C -0.031594 -0.017223 0.002712 0.005103 0.000888
|
|---|
| 1293 | 24 H -0.000000 -0.000002 0.000000 -0.000000 -0.000000
|
|---|
| 1294 | 25 H -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1295 | 26 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1296 | 27 H 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1297 | 28 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1298 | 29 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 1299 | 30 N 0.000002 -0.001325 -0.000000 0.000000 -0.000000
|
|---|
| 1300 | 31 N -0.005327 0.301975 -0.000105 -0.000155 0.000002
|
|---|
| 1301 | 32 O 0.000000 -0.000028 -0.000000 0.004538 0.000001
|
|---|
| 1302 | 33 C 0.000514 -0.000042 0.004245 0.366649 -0.036833
|
|---|
| 1303 | 34 C 0.003926 0.000006 -0.037721 -0.039282 0.374699
|
|---|
| 1304 | 35 C -0.039168 -0.000065 0.371411 0.004293 -0.038155
|
|---|
| 1305 | 36 C 0.365883 -0.003300 -0.035518 0.000444 0.004262
|
|---|
| 1306 | 37 H 0.588956 0.002076 -0.005277 0.000017 -0.000144
|
|---|
| 1307 | 38 H 0.002076 0.370272 -0.000002 0.000003 -0.000000
|
|---|
| 1308 | 39 H -0.005277 -0.000002 0.591518 -0.000168 -0.005515
|
|---|
| 1309 | 40 H 0.000017 0.000003 -0.000168 0.595937 -0.004502
|
|---|
| 1310 | 41 H -0.000144 -0.000000 -0.005515 -0.004502 0.597445
|
|---|
| 1311 | Atomic-Atomic Spin Densities.
|
|---|
| 1312 | 1 2 3 4 5 6
|
|---|
| 1313 | 1 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 1314 | 2 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1315 | 3 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 1316 | 4 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 1317 | 5 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1318 | 6 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 1319 | 7 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1320 | 8 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1321 | 9 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1322 | 10 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1323 | 11 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1324 | 12 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1325 | 13 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1326 | 14 O 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1327 | 15 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1328 | 16 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1329 | 17 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1330 | 18 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1331 | 19 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 1332 | 20 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1333 | 21 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1334 | 22 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1335 | 23 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1336 | 24 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1337 | 25 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1338 | 26 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1339 | 27 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1340 | 28 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 1341 | 29 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1342 | 30 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1343 | 31 N 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1344 | 32 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1345 | 33 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1346 | 34 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1347 | 35 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1348 | 36 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1349 | 37 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1350 | 38 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1351 | 39 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1352 | 40 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1353 | 41 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1354 | 7 8 9 10 11 12
|
|---|
| 1355 | 1 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1356 | 2 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1357 | 3 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 1358 | 4 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1359 | 5 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1360 | 6 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1361 | 7 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1362 | 8 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1363 | 9 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1364 | 10 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1365 | 11 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1366 | 12 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 1367 | 13 N 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1368 | 14 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1369 | 15 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1370 | 16 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1371 | 17 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1372 | 18 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1373 | 19 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1374 | 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1375 | 21 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1376 | 22 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 1377 | 23 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1378 | 24 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1379 | 25 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1380 | 26 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 1381 | 27 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1382 | 28 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1383 | 29 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1384 | 30 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1385 | 31 N 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1386 | 32 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1387 | 33 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1388 | 34 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1389 | 35 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1390 | 36 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1391 | 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1392 | 38 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1393 | 39 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1394 | 40 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 1395 | 41 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1396 | 13 14 15 16 17 18
|
|---|
| 1397 | 1 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1398 | 2 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1399 | 3 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1400 | 4 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1401 | 5 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1402 | 6 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1403 | 7 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1404 | 8 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1405 | 9 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1406 | 10 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1407 | 11 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1408 | 12 N -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1409 | 13 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1410 | 14 O 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1411 | 15 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1412 | 16 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1413 | 17 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 1414 | 18 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1415 | 19 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1416 | 20 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 1417 | 21 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1418 | 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 1419 | 23 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 1420 | 24 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1421 | 25 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1422 | 26 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1423 | 27 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1424 | 28 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1425 | 29 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 1426 | 30 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1427 | 31 N 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 1428 | 32 O 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1429 | 33 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 1430 | 34 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 1431 | 35 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 1432 | 36 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1433 | 37 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1434 | 38 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1435 | 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1436 | 40 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 1437 | 41 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1438 | 19 20 21 22 23 24
|
|---|
| 1439 | 1 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1440 | 2 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1441 | 3 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1442 | 4 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1443 | 5 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1444 | 6 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1445 | 7 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 1446 | 8 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1447 | 9 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1448 | 10 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1449 | 11 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1450 | 12 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1451 | 13 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 1452 | 14 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1453 | 15 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1454 | 16 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1455 | 17 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1456 | 18 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1457 | 19 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 1458 | 20 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1459 | 21 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1460 | 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1461 | 23 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1462 | 24 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1463 | 25 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 1464 | 26 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1465 | 27 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1466 | 28 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1467 | 29 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1468 | 30 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1469 | 31 N -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1470 | 32 O -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1471 | 33 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 1472 | 34 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1473 | 35 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 1474 | 36 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 1475 | 37 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1476 | 38 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1477 | 39 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1478 | 40 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1479 | 41 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1480 | 25 26 27 28 29 30
|
|---|
| 1481 | 1 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1482 | 2 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 1483 | 3 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1484 | 4 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1485 | 5 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1486 | 6 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1487 | 7 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 1488 | 8 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1489 | 9 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1490 | 10 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1491 | 11 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1492 | 12 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1493 | 13 N 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1494 | 14 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1495 | 15 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1496 | 16 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1497 | 17 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1498 | 18 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1499 | 19 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1500 | 20 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1501 | 21 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1502 | 22 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 1503 | 23 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1504 | 24 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1505 | 25 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1506 | 26 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1507 | 27 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1508 | 28 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1509 | 29 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1510 | 30 N -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1511 | 31 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1512 | 32 O 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1513 | 33 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1514 | 34 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1515 | 35 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1516 | 36 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 1517 | 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1518 | 38 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1519 | 39 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1520 | 40 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1521 | 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1522 | 31 32 33 34 35 36
|
|---|
| 1523 | 1 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1524 | 2 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1525 | 3 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1526 | 4 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 1527 | 5 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1528 | 6 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 1529 | 7 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 1530 | 8 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1531 | 9 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1532 | 10 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1533 | 11 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1534 | 12 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1535 | 13 N 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 1536 | 14 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1537 | 15 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1538 | 16 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1539 | 17 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1540 | 18 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1541 | 19 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1542 | 20 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1543 | 21 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1544 | 22 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1545 | 23 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1546 | 24 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1547 | 25 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1548 | 26 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1549 | 27 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1550 | 28 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1551 | 29 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1552 | 30 N -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1553 | 31 N -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1554 | 32 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1555 | 33 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1556 | 34 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 1557 | 35 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1558 | 36 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 1559 | 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1560 | 38 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1561 | 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1562 | 40 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1563 | 41 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1564 | 37 38 39 40 41
|
|---|
| 1565 | 1 C -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1566 | 2 C 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1567 | 3 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1568 | 4 C -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1569 | 5 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1570 | 6 C -0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 1571 | 7 H 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1572 | 8 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 1573 | 9 H -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1574 | 10 H 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 1575 | 11 H 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1576 | 12 N -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1577 | 13 N 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1578 | 14 O -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1579 | 15 C -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1580 | 16 C 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 1581 | 17 C -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1582 | 18 C -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1583 | 19 C 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1584 | 20 C -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1585 | 21 C -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1586 | 22 C -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1587 | 23 C 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1588 | 24 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1589 | 25 H 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1590 | 26 H 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1591 | 27 H 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1592 | 28 H -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 1593 | 29 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1594 | 30 N -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1595 | 31 N 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1596 | 32 O 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1597 | 33 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 1598 | 34 C -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 1599 | 35 C 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1600 | 36 C -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1601 | 37 H -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 1602 | 38 H -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1603 | 39 H 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1604 | 40 H 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 1605 | 41 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 1606 | Mulliken charges and spin densities:
|
|---|
| 1607 | 1 2
|
|---|
| 1608 | 1 C -0.112600 0.000000
|
|---|
| 1609 | 2 C -0.086539 -0.000000
|
|---|
| 1610 | 3 C 0.226970 -0.000000
|
|---|
| 1611 | 4 C -0.089445 0.000000
|
|---|
| 1612 | 5 C -0.111466 -0.000000
|
|---|
| 1613 | 6 C -0.088458 0.000000
|
|---|
| 1614 | 7 H 0.112692 -0.000000
|
|---|
| 1615 | 8 H 0.116110 -0.000000
|
|---|
| 1616 | 9 H 0.122176 -0.000000
|
|---|
| 1617 | 10 H 0.113506 -0.000000
|
|---|
| 1618 | 11 H 0.109259 -0.000000
|
|---|
| 1619 | 12 N -0.417492 0.000000
|
|---|
| 1620 | 13 N -0.331022 -0.000000
|
|---|
| 1621 | 14 O -0.613151 -0.000000
|
|---|
| 1622 | 15 C 0.358038 0.000000
|
|---|
| 1623 | 16 C -0.385305 0.000000
|
|---|
| 1624 | 17 C -0.188394 -0.000000
|
|---|
| 1625 | 18 C 0.080214 -0.000000
|
|---|
| 1626 | 19 C 0.637758 0.000000
|
|---|
| 1627 | 20 C 0.468935 -0.000000
|
|---|
| 1628 | 21 C 0.330498 -0.000000
|
|---|
| 1629 | 22 C 0.032278 0.000000
|
|---|
| 1630 | 23 C 0.316794 -0.000000
|
|---|
| 1631 | 24 H 0.153202 -0.000000
|
|---|
| 1632 | 25 H 0.155219 0.000000
|
|---|
| 1633 | 26 H 0.151990 -0.000000
|
|---|
| 1634 | 27 H 0.160237 0.000000
|
|---|
| 1635 | 28 H 0.152720 0.000000
|
|---|
| 1636 | 29 H 0.151999 -0.000000
|
|---|
| 1637 | 30 N -0.590789 -0.000000
|
|---|
| 1638 | 31 N -0.696846 -0.000000
|
|---|
| 1639 | 32 O -0.523257 -0.000000
|
|---|
| 1640 | 33 C -0.127032 0.000000
|
|---|
| 1641 | 34 C -0.115978 -0.000000
|
|---|
| 1642 | 35 C -0.095783 0.000000
|
|---|
| 1643 | 36 C -0.126702 -0.000000
|
|---|
| 1644 | 37 H 0.115732 -0.000000
|
|---|
| 1645 | 38 H 0.301715 -0.000000
|
|---|
| 1646 | 39 H 0.113405 0.000000
|
|---|
| 1647 | 40 H 0.113649 0.000000
|
|---|
| 1648 | 41 H 0.105162 0.000000
|
|---|
| 1649 | Sum of Mulliken charges = -0.00000 -0.00000
|
|---|
| 1650 | Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|---|
| 1651 | 1 2
|
|---|
| 1652 | 1 C 0.000092 0.000000
|
|---|
| 1653 | 2 C 0.029571 -0.000000
|
|---|
| 1654 | 3 C 0.226970 -0.000000
|
|---|
| 1655 | 4 C 0.032731 0.000000
|
|---|
| 1656 | 5 C 0.002041 -0.000000
|
|---|
| 1657 | 6 C 0.020801 0.000000
|
|---|
| 1658 | 12 N -0.417492 0.000000
|
|---|
| 1659 | 13 N -0.331022 -0.000000
|
|---|
| 1660 | 14 O -0.613151 -0.000000
|
|---|
| 1661 | 15 C 0.358038 0.000000
|
|---|
| 1662 | 16 C 0.075106 0.000000
|
|---|
| 1663 | 17 C 0.276562 -0.000000
|
|---|
| 1664 | 18 C 0.080214 -0.000000
|
|---|
| 1665 | 19 C 0.637758 0.000000
|
|---|
| 1666 | 20 C 0.468935 -0.000000
|
|---|
| 1667 | 21 C 0.330498 -0.000000
|
|---|
| 1668 | 22 C 0.032278 0.000000
|
|---|
| 1669 | 23 C 0.316794 -0.000000
|
|---|
| 1670 | 30 N -0.590789 -0.000000
|
|---|
| 1671 | 31 N -0.395131 -0.000000
|
|---|
| 1672 | 32 O -0.523257 -0.000000
|
|---|
| 1673 | 33 C -0.013383 0.000000
|
|---|
| 1674 | 34 C -0.010816 -0.000000
|
|---|
| 1675 | 35 C 0.017622 0.000000
|
|---|
| 1676 | 36 C -0.010970 -0.000000
|
|---|
| 1677 | Electronic spatial extent (au): <R**2>= 10906.1327
|
|---|
| 1678 | Charge= -0.0000 electrons
|
|---|
| 1679 | Dipole moment (field-independent basis, Debye):
|
|---|
| 1680 | X= 8.7994 Y= -0.7220 Z= -1.3196 Tot= 8.9270
|
|---|
| 1681 | Quadrupole moment (field-independent basis, Debye-Ang):
|
|---|
| 1682 | XX= -114.7968 YY= -130.8928 ZZ= -140.1897
|
|---|
| 1683 | XY= 27.6172 XZ= 2.4029 YZ= -1.4859
|
|---|
| 1684 | Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|---|
| 1685 | XX= 13.8296 YY= -2.2664 ZZ= -11.5632
|
|---|
| 1686 | XY= 27.6172 XZ= 2.4029 YZ= -1.4859
|
|---|
| 1687 | Octapole moment (field-independent basis, Debye-Ang**2):
|
|---|
| 1688 | XXX= 83.2015 YYY= -3.2400 ZZZ= -1.8874 XYY= 78.6444
|
|---|
| 1689 | XXY= -79.8607 XXZ= 14.2412 XZZ= 28.6333 YZZ= 9.2624
|
|---|
| 1690 | YYZ= -21.7896 XYZ= 0.2132
|
|---|
| 1691 | Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|---|
| 1692 | XXXX= -10273.9524 YYYY= -2700.4656 ZZZZ= -363.5295 XXXY= 236.8903
|
|---|
| 1693 | XXXZ= 150.4289 YYYX= 238.8734 YYYZ= 12.8698 ZZZX= 0.8826
|
|---|
| 1694 | ZZZY= 3.6479 XXYY= -2167.0059 XXZZ= -1990.1426 YYZZ= -545.6246
|
|---|
| 1695 | XXYZ= -39.8832 YYXZ= -12.9179 ZZXY= -21.1915
|
|---|
| 1696 | N-N= 2.025964721400D+03 E-N=-6.616814331870D+03 KE= 1.092784609987D+03
|
|---|
| 1697 | Isotropic Fermi Contact Couplings
|
|---|
| 1698 | Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|---|
| 1699 | 1 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 1700 | 2 C(13) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 1701 | 3 C(13) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 1702 | 4 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 1703 | 5 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 1704 | 6 C(13) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 1705 | 7 H(1) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 1706 | 8 H(1) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 1707 | 9 H(1) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 1708 | 10 H(1) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 1709 | 11 H(1) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 1710 | 12 N(14) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 1711 | 13 N(14) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 1712 | 14 O(17) 0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 1713 | 15 C(13) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 1714 | 16 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 1715 | 17 C(13) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 1716 | 18 C(13) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 1717 | 19 C(13) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 1718 | 20 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 1719 | 21 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 1720 | 22 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 1721 | 23 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 1722 | 24 H(1) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 1723 | 25 H(1) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 1724 | 26 H(1) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 1725 | 27 H(1) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 1726 | 28 H(1) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 1727 | 29 H(1) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 1728 | 30 N(14) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 1729 | 31 N(14) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 1730 | 32 O(17) -0.00000 0.00000 0.00000 0.00000
|
|---|
| 1731 | 33 C(13) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 1732 | 34 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 1733 | 35 C(13) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 1734 | 36 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 1735 | 37 H(1) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 1736 | 38 H(1) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 1737 | 39 H(1) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 1738 | 40 H(1) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 1739 | 41 H(1) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 1740 | --------------------------------------------------------
|
|---|
| 1741 | Center ---- Spin Dipole Couplings ----
|
|---|
| 1742 | 3XX-RR 3YY-RR 3ZZ-RR
|
|---|
| 1743 | --------------------------------------------------------
|
|---|
| 1744 | 1 Atom 0.000000 0.000000 0.000000
|
|---|
| 1745 | 2 Atom 0.000000 0.000000 0.000000
|
|---|
| 1746 | 3 Atom 0.000000 0.000000 0.000000
|
|---|
| 1747 | 4 Atom 0.000000 0.000000 0.000000
|
|---|
| 1748 | 5 Atom 0.000000 0.000000 0.000000
|
|---|
| 1749 | 6 Atom 0.000000 0.000000 0.000000
|
|---|
| 1750 | 7 Atom 0.000000 0.000000 0.000000
|
|---|
| 1751 | 8 Atom 0.000000 0.000000 0.000000
|
|---|
| 1752 | 9 Atom 0.000000 0.000000 0.000000
|
|---|
| 1753 | 10 Atom 0.000000 0.000000 0.000000
|
|---|
| 1754 | 11 Atom 0.000000 0.000000 0.000000
|
|---|
| 1755 | 12 Atom 0.000000 0.000000 0.000000
|
|---|
| 1756 | 13 Atom 0.000000 0.000000 0.000000
|
|---|
| 1757 | 14 Atom 0.000000 0.000000 0.000000
|
|---|
| 1758 | 15 Atom 0.000000 0.000000 0.000000
|
|---|
| 1759 | 16 Atom 0.000000 0.000000 0.000000
|
|---|
| 1760 | 17 Atom 0.000000 0.000000 0.000000
|
|---|
| 1761 | 18 Atom 0.000000 0.000000 0.000000
|
|---|
| 1762 | 19 Atom 0.000000 0.000000 0.000000
|
|---|
| 1763 | 20 Atom 0.000000 0.000000 0.000000
|
|---|
| 1764 | 21 Atom 0.000000 0.000000 0.000000
|
|---|
| 1765 | 22 Atom 0.000000 0.000000 0.000000
|
|---|
| 1766 | 23 Atom 0.000000 0.000000 0.000000
|
|---|
| 1767 | 24 Atom 0.000000 0.000000 0.000000
|
|---|
| 1768 | 25 Atom 0.000000 0.000000 0.000000
|
|---|
| 1769 | 26 Atom 0.000000 0.000000 0.000000
|
|---|
| 1770 | 27 Atom 0.000000 0.000000 0.000000
|
|---|
| 1771 | 28 Atom 0.000000 0.000000 0.000000
|
|---|
| 1772 | 29 Atom 0.000000 0.000000 0.000000
|
|---|
| 1773 | 30 Atom 0.000000 0.000000 0.000000
|
|---|
| 1774 | 31 Atom 0.000000 0.000000 0.000000
|
|---|
| 1775 | 32 Atom 0.000000 0.000000 0.000000
|
|---|
| 1776 | 33 Atom 0.000000 0.000000 0.000000
|
|---|
| 1777 | 34 Atom 0.000000 0.000000 0.000000
|
|---|
| 1778 | 35 Atom 0.000000 0.000000 0.000000
|
|---|
| 1779 | 36 Atom 0.000000 0.000000 0.000000
|
|---|
| 1780 | 37 Atom 0.000000 0.000000 0.000000
|
|---|
| 1781 | 38 Atom 0.000000 0.000000 0.000000
|
|---|
| 1782 | 39 Atom 0.000000 0.000000 0.000000
|
|---|
| 1783 | 40 Atom 0.000000 0.000000 0.000000
|
|---|
| 1784 | 41 Atom 0.000000 0.000000 0.000000
|
|---|
| 1785 | --------------------------------------------------------
|
|---|
| 1786 | XY XZ YZ
|
|---|
| 1787 | --------------------------------------------------------
|
|---|
| 1788 | 1 Atom 0.000000 0.000000 0.000000
|
|---|
| 1789 | 2 Atom 0.000000 0.000000 0.000000
|
|---|
| 1790 | 3 Atom 0.000000 0.000000 0.000000
|
|---|
| 1791 | 4 Atom 0.000000 0.000000 0.000000
|
|---|
| 1792 | 5 Atom 0.000000 0.000000 0.000000
|
|---|
| 1793 | 6 Atom 0.000000 0.000000 0.000000
|
|---|
| 1794 | 7 Atom 0.000000 0.000000 0.000000
|
|---|
| 1795 | 8 Atom 0.000000 0.000000 0.000000
|
|---|
| 1796 | 9 Atom 0.000000 0.000000 0.000000
|
|---|
| 1797 | 10 Atom 0.000000 0.000000 0.000000
|
|---|
| 1798 | 11 Atom 0.000000 0.000000 0.000000
|
|---|
| 1799 | 12 Atom 0.000000 0.000000 0.000000
|
|---|
| 1800 | 13 Atom 0.000000 0.000000 0.000000
|
|---|
| 1801 | 14 Atom 0.000000 0.000000 0.000000
|
|---|
| 1802 | 15 Atom 0.000000 0.000000 0.000000
|
|---|
| 1803 | 16 Atom 0.000000 0.000000 0.000000
|
|---|
| 1804 | 17 Atom 0.000000 0.000000 0.000000
|
|---|
| 1805 | 18 Atom 0.000000 0.000000 0.000000
|
|---|
| 1806 | 19 Atom 0.000000 0.000000 0.000000
|
|---|
| 1807 | 20 Atom 0.000000 0.000000 0.000000
|
|---|
| 1808 | 21 Atom 0.000000 0.000000 0.000000
|
|---|
| 1809 | 22 Atom 0.000000 0.000000 0.000000
|
|---|
| 1810 | 23 Atom 0.000000 0.000000 0.000000
|
|---|
| 1811 | 24 Atom 0.000000 0.000000 0.000000
|
|---|
| 1812 | 25 Atom 0.000000 0.000000 0.000000
|
|---|
| 1813 | 26 Atom 0.000000 0.000000 0.000000
|
|---|
| 1814 | 27 Atom 0.000000 0.000000 0.000000
|
|---|
| 1815 | 28 Atom 0.000000 0.000000 0.000000
|
|---|
| 1816 | 29 Atom 0.000000 0.000000 0.000000
|
|---|
| 1817 | 30 Atom 0.000000 0.000000 0.000000
|
|---|
| 1818 | 31 Atom 0.000000 0.000000 0.000000
|
|---|
| 1819 | 32 Atom 0.000000 0.000000 0.000000
|
|---|
| 1820 | 33 Atom 0.000000 0.000000 0.000000
|
|---|
| 1821 | 34 Atom 0.000000 0.000000 0.000000
|
|---|
| 1822 | 35 Atom 0.000000 0.000000 0.000000
|
|---|
| 1823 | 36 Atom 0.000000 0.000000 0.000000
|
|---|
| 1824 | 37 Atom 0.000000 0.000000 0.000000
|
|---|
| 1825 | 38 Atom 0.000000 0.000000 0.000000
|
|---|
| 1826 | 39 Atom 0.000000 0.000000 0.000000
|
|---|
| 1827 | 40 Atom 0.000000 0.000000 0.000000
|
|---|
| 1828 | 41 Atom 0.000000 0.000000 0.000000
|
|---|
| 1829 | --------------------------------------------------------
|
|---|
| 1830 |
|
|---|
| 1831 |
|
|---|
| 1832 | ---------------------------------------------------------------------------------
|
|---|
| 1833 | Anisotropic Spin Dipole Couplings in Principal Axis System
|
|---|
| 1834 | ---------------------------------------------------------------------------------
|
|---|
| 1835 |
|
|---|
| 1836 | Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|---|
| 1837 |
|
|---|
| 1838 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1839 | 1 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1840 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1841 |
|
|---|
| 1842 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1843 | 2 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1844 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1845 |
|
|---|
| 1846 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1847 | 3 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1848 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1849 |
|
|---|
| 1850 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1851 | 4 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1852 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1853 |
|
|---|
| 1854 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1855 | 5 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1856 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1857 |
|
|---|
| 1858 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1859 | 6 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1860 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1861 |
|
|---|
| 1862 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1863 | 7 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1864 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1865 |
|
|---|
| 1866 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1867 | 8 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1868 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1869 |
|
|---|
| 1870 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1871 | 9 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1872 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1873 |
|
|---|
| 1874 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1875 | 10 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1876 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1877 |
|
|---|
| 1878 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1879 | 11 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1880 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1881 |
|
|---|
| 1882 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1883 | 12 N(14) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1884 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1885 |
|
|---|
| 1886 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1887 | 13 N(14) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1888 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1889 |
|
|---|
| 1890 | Baa 0.0000 -0.000 -0.000 -0.000 1.0000 0.0000 0.0000
|
|---|
| 1891 | 14 O(17) Bbb 0.0000 -0.000 -0.000 -0.000 -0.0000 1.0000 0.0000
|
|---|
| 1892 | Bcc 0.0000 -0.000 -0.000 -0.000 0.0000 0.0000 1.0000
|
|---|
| 1893 |
|
|---|
| 1894 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1895 | 15 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1896 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1897 |
|
|---|
| 1898 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1899 | 16 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1900 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1901 |
|
|---|
| 1902 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1903 | 17 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1904 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1905 |
|
|---|
| 1906 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1907 | 18 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1908 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1909 |
|
|---|
| 1910 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1911 | 19 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1912 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1913 |
|
|---|
| 1914 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1915 | 20 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1916 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1917 |
|
|---|
| 1918 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1919 | 21 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1920 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1921 |
|
|---|
| 1922 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1923 | 22 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1924 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1925 |
|
|---|
| 1926 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1927 | 23 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1928 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1929 |
|
|---|
| 1930 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1931 | 24 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1932 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1933 |
|
|---|
| 1934 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1935 | 25 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1936 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1937 |
|
|---|
| 1938 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1939 | 26 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1940 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1941 |
|
|---|
| 1942 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1943 | 27 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1944 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1945 |
|
|---|
| 1946 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1947 | 28 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1948 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1949 |
|
|---|
| 1950 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1951 | 29 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1952 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1953 |
|
|---|
| 1954 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1955 | 30 N(14) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1956 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1957 |
|
|---|
| 1958 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1959 | 31 N(14) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1960 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1961 |
|
|---|
| 1962 | Baa 0.0000 -0.000 -0.000 -0.000 1.0000 0.0000 0.0000
|
|---|
| 1963 | 32 O(17) Bbb 0.0000 -0.000 -0.000 -0.000 -0.0000 1.0000 0.0000
|
|---|
| 1964 | Bcc 0.0000 -0.000 -0.000 -0.000 0.0000 0.0000 1.0000
|
|---|
| 1965 |
|
|---|
| 1966 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1967 | 33 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1968 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1969 |
|
|---|
| 1970 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1971 | 34 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1972 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1973 |
|
|---|
| 1974 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1975 | 35 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1976 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1977 |
|
|---|
| 1978 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1979 | 36 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1980 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1981 |
|
|---|
| 1982 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1983 | 37 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1984 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1985 |
|
|---|
| 1986 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1987 | 38 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1988 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1989 |
|
|---|
| 1990 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1991 | 39 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1992 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1993 |
|
|---|
| 1994 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1995 | 40 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 1996 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 1997 |
|
|---|
| 1998 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 1999 | 41 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 2000 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 2001 |
|
|---|
| 2002 |
|
|---|
| 2003 | ---------------------------------------------------------------------------------
|
|---|
| 2004 |
|
|---|
| 2005 | D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
|
|---|
| 2006 | Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
|
|---|
| 2007 | ***** Axes restored to original set *****
|
|---|
| 2008 | -------------------------------------------------------------------
|
|---|
| 2009 | Center Atomic Forces (Hartrees/Bohr)
|
|---|
| 2010 | Number Number X Y Z
|
|---|
| 2011 | -------------------------------------------------------------------
|
|---|
| 2012 | 1 6 -0.000001136 -0.000000114 0.000004153
|
|---|
| 2013 | 2 6 -0.000004943 0.000002187 -0.000005905
|
|---|
| 2014 | 3 6 0.000008290 0.000003523 -0.000007369
|
|---|
| 2015 | 4 6 0.000003243 0.000000240 0.000004115
|
|---|
| 2016 | 5 6 0.000000139 0.000002455 0.000001892
|
|---|
| 2017 | 6 6 -0.000002440 0.000001780 0.000002369
|
|---|
| 2018 | 7 1 -0.000001225 0.000001810 0.000002506
|
|---|
| 2019 | 8 1 -0.000005337 0.000005386 0.000003589
|
|---|
| 2020 | 9 1 0.000001376 0.000002328 0.000001464
|
|---|
| 2021 | 10 1 0.000000899 0.000002031 0.000002562
|
|---|
| 2022 | 11 1 -0.000000221 0.000002313 0.000003110
|
|---|
| 2023 | 12 7 0.000000064 0.000002060 0.000001888
|
|---|
| 2024 | 13 7 -0.000002738 -0.000000098 -0.000008248
|
|---|
| 2025 | 14 8 0.000021952 0.000019507 -0.000014958
|
|---|
| 2026 | 15 6 -0.000000176 0.000000870 -0.000005102
|
|---|
| 2027 | 16 6 0.000000259 -0.000002599 -0.000001479
|
|---|
| 2028 | 17 6 0.000005278 -0.000004847 0.000005714
|
|---|
| 2029 | 18 6 -0.000014252 -0.000032627 0.000029042
|
|---|
| 2030 | 19 6 -0.000021379 -0.000004462 0.000001310
|
|---|
| 2031 | 20 6 0.000015818 -0.000023877 0.000029394
|
|---|
| 2032 | 21 6 -0.000009939 -0.000002894 -0.000009092
|
|---|
| 2033 | 22 6 -0.000017943 0.000003546 -0.000011399
|
|---|
| 2034 | 23 6 0.000009336 -0.000006515 0.000001827
|
|---|
| 2035 | 24 1 0.000001105 -0.000000230 -0.000001893
|
|---|
| 2036 | 25 1 0.000000668 -0.000000191 0.000000379
|
|---|
| 2037 | 26 1 0.000000574 -0.000000238 -0.000000358
|
|---|
| 2038 | 27 1 0.000000738 -0.000004337 -0.000001416
|
|---|
| 2039 | 28 1 0.000002478 0.000001056 0.000008556
|
|---|
| 2040 | 29 1 -0.000000143 0.000006575 0.000000336
|
|---|
| 2041 | 30 7 0.000016528 0.000035186 -0.000023743
|
|---|
| 2042 | 31 7 -0.000012295 0.000007596 -0.000007340
|
|---|
| 2043 | 32 8 0.000010896 -0.000006961 0.000009626
|
|---|
| 2044 | 33 6 0.000005667 0.000003600 -0.000003948
|
|---|
| 2045 | 34 6 0.000019793 -0.000005099 0.000012549
|
|---|
| 2046 | 35 6 -0.000021667 0.000000996 -0.000014684
|
|---|
| 2047 | 36 6 -0.000000651 -0.000002771 -0.000000516
|
|---|
| 2048 | 37 1 0.000000168 -0.000000005 -0.000001068
|
|---|
| 2049 | 38 1 -0.000009239 -0.000001702 -0.000001578
|
|---|
| 2050 | 39 1 -0.000000740 -0.000001209 -0.000001100
|
|---|
| 2051 | 40 1 0.000000416 -0.000001907 -0.000003035
|
|---|
| 2052 | 41 1 0.000000780 -0.000002362 -0.000002150
|
|---|
| 2053 | -------------------------------------------------------------------
|
|---|
| 2054 | Cartesian Forces: Max 0.000035186 RMS 0.000009429
|
|---|
| 2055 |
|
|---|
| 2056 | GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
|
|---|
| 2057 | Berny optimization.
|
|---|
| 2058 | FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
|
|---|
| 2059 | GSVD: received Info= 1 from GESDD.
|
|---|
| 2060 | Internal Forces: Max 0.000085299 RMS 0.000010651
|
|---|
| 2061 | Search for a local minimum.
|
|---|
| 2062 | Step number 1 out of a maximum of 231
|
|---|
| 2063 | All quantities printed in internal units (Hartrees-Bohrs-Radians)
|
|---|
| 2064 | Mixed Optimization -- En-DIIS/RFO-DIIS
|
|---|
| 2065 | Second derivative matrix not updated -- first step.
|
|---|
| 2066 | ITU= 0
|
|---|
| 2067 | Eigenvalues --- 0.00155 0.00212 0.00230 0.00467 0.00521
|
|---|
| 2068 | Eigenvalues --- 0.00943 0.01003 0.01039 0.01316 0.01483
|
|---|
| 2069 | Eigenvalues --- 0.01575 0.01657 0.01712 0.01719 0.01763
|
|---|
| 2070 | Eigenvalues --- 0.01856 0.01874 0.02040 0.02162 0.02192
|
|---|
| 2071 | Eigenvalues --- 0.02297 0.02386 0.02392 0.02480 0.02682
|
|---|
| 2072 | Eigenvalues --- 0.02702 0.02838 0.02841 0.02849 0.02977
|
|---|
| 2073 | Eigenvalues --- 0.02995 0.04239 0.04433 0.05690 0.05756
|
|---|
| 2074 | Eigenvalues --- 0.06122 0.06181 0.08347 0.10721 0.10824
|
|---|
| 2075 | Eigenvalues --- 0.10971 0.11302 0.11359 0.11630 0.12185
|
|---|
| 2076 | Eigenvalues --- 0.12350 0.12409 0.12417 0.12670 0.12927
|
|---|
| 2077 | Eigenvalues --- 0.13407 0.14652 0.15573 0.15765 0.16541
|
|---|
| 2078 | Eigenvalues --- 0.17196 0.17392 0.17695 0.17891 0.18426
|
|---|
| 2079 | Eigenvalues --- 0.18484 0.19251 0.19291 0.19510 0.19770
|
|---|
| 2080 | Eigenvalues --- 0.19953 0.20822 0.21516 0.21698 0.23493
|
|---|
| 2081 | Eigenvalues --- 0.23858 0.24233 0.25283 0.26555 0.28208
|
|---|
| 2082 | Eigenvalues --- 0.29254 0.30758 0.31222 0.32042 0.33378
|
|---|
| 2083 | Eigenvalues --- 0.33537 0.33695 0.34291 0.34477 0.35074
|
|---|
| 2084 | Eigenvalues --- 0.35358 0.35517 0.35797 0.35972 0.36045
|
|---|
| 2085 | Eigenvalues --- 0.36077 0.36148 0.36319 0.36336 0.36429
|
|---|
| 2086 | Eigenvalues --- 0.36453 0.36601 0.36737 0.37665 0.39666
|
|---|
| 2087 | Eigenvalues --- 0.40082 0.41658 0.41750 0.42343 0.43465
|
|---|
| 2088 | Eigenvalues --- 0.43895 0.44991 0.46776 0.46923 0.47207
|
|---|
| 2089 | Eigenvalues --- 0.49791 0.50690 0.51349 0.64385 0.72054
|
|---|
| 2090 | Eigenvalues --- 0.79684 1.23997
|
|---|
| 2091 | RFO step: Lambda=-6.51606029D-08 EMin= 1.55315113D-03
|
|---|
| 2092 | Linear search not attempted -- first point.
|
|---|
| 2093 | Iteration 1 RMS(Cart)= 0.00058504 RMS(Int)= 0.00000014
|
|---|
| 2094 | Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000001
|
|---|
| 2095 | Variable Old X -DE/DX Delta X Delta X Delta X New X
|
|---|
| 2096 | (Linear) (Quad) (Total)
|
|---|
| 2097 | R1 2.63561 0.00000 0.00000 0.00001 0.00001 2.63561
|
|---|
| 2098 | R2 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63971
|
|---|
| 2099 | R3 2.05139 -0.00000 0.00000 0.00000 0.00000 2.05139
|
|---|
| 2100 | R4 2.64236 0.00001 0.00000 0.00001 0.00001 2.64236
|
|---|
| 2101 | R5 2.04718 -0.00000 0.00000 -0.00002 -0.00002 2.04716
|
|---|
| 2102 | R6 2.64532 0.00000 0.00000 0.00001 0.00001 2.64532
|
|---|
| 2103 | R7 2.69592 0.00000 0.00000 0.00004 0.00004 2.69596
|
|---|
| 2104 | R8 2.63619 0.00000 0.00000 -0.00000 -0.00000 2.63619
|
|---|
| 2105 | R9 2.05004 0.00000 0.00000 -0.00000 -0.00000 2.05003
|
|---|
| 2106 | R10 2.63939 -0.00000 0.00000 -0.00000 -0.00000 2.63939
|
|---|
| 2107 | R11 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139
|
|---|
| 2108 | R12 2.05121 -0.00000 0.00000 -0.00000 -0.00000 2.05121
|
|---|
| 2109 | R13 2.65587 0.00002 0.00000 0.00003 0.00003 2.65590
|
|---|
| 2110 | R14 2.64493 -0.00001 0.00000 0.00002 0.00002 2.64495
|
|---|
| 2111 | R15 2.57898 0.00000 0.00000 -0.00002 -0.00002 2.57896
|
|---|
| 2112 | R16 2.77088 0.00000 0.00000 -0.00000 -0.00000 2.77088
|
|---|
| 2113 | R17 2.34945 0.00002 0.00000 0.00002 0.00002 2.34948
|
|---|
| 2114 | R18 2.81501 0.00000 0.00000 0.00000 0.00000 2.81501
|
|---|
| 2115 | R19 2.62500 -0.00001 0.00000 -0.00004 -0.00004 2.62496
|
|---|
| 2116 | R20 2.05988 0.00000 0.00000 0.00000 0.00000 2.05989
|
|---|
| 2117 | R21 2.07077 -0.00000 0.00000 -0.00000 -0.00000 2.07077
|
|---|
| 2118 | R22 2.06755 0.00000 0.00000 0.00000 0.00000 2.06755
|
|---|
| 2119 | R23 2.05798 0.00000 0.00000 0.00001 0.00001 2.05798
|
|---|
| 2120 | R24 2.06971 -0.00001 0.00000 -0.00002 -0.00002 2.06969
|
|---|
| 2121 | R25 2.05804 -0.00000 0.00000 -0.00000 -0.00000 2.05803
|
|---|
| 2122 | R26 2.76487 -0.00000 0.00000 0.00003 0.00003 2.76490
|
|---|
| 2123 | R27 2.60590 0.00001 0.00000 0.00006 0.00006 2.60596
|
|---|
| 2124 | R28 2.88874 -0.00001 0.00000 -0.00001 -0.00001 2.88873
|
|---|
| 2125 | R29 2.43069 -0.00003 0.00000 -0.00004 -0.00004 2.43065
|
|---|
| 2126 | R30 2.61555 0.00001 0.00000 0.00004 0.00004 2.61559
|
|---|
| 2127 | R31 2.77203 0.00001 0.00000 0.00002 0.00002 2.77205
|
|---|
| 2128 | R32 2.31497 0.00002 0.00000 0.00002 0.00002 2.31499
|
|---|
| 2129 | R33 2.67000 -0.00000 0.00000 -0.00003 -0.00003 2.66997
|
|---|
| 2130 | R34 2.63730 0.00001 0.00000 0.00002 0.00002 2.63732
|
|---|
| 2131 | R35 2.62427 -0.00001 0.00000 -0.00003 -0.00003 2.62424
|
|---|
| 2132 | R36 2.63717 -0.00000 0.00000 0.00001 0.00001 2.63718
|
|---|
| 2133 | R37 1.93721 0.00001 0.00000 0.00004 0.00004 1.93726
|
|---|
| 2134 | R38 2.63413 -0.00000 0.00000 -0.00002 -0.00002 2.63412
|
|---|
| 2135 | R39 2.05222 -0.00000 0.00000 -0.00000 -0.00000 2.05222
|
|---|
| 2136 | R40 2.65628 0.00002 0.00000 0.00007 0.00007 2.65635
|
|---|
| 2137 | R41 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009
|
|---|
| 2138 | R42 2.64088 -0.00000 0.00000 -0.00002 -0.00002 2.64086
|
|---|
| 2139 | R43 2.05258 -0.00000 0.00000 -0.00000 -0.00000 2.05257
|
|---|
| 2140 | R44 2.05020 -0.00000 0.00000 0.00000 0.00000 2.05020
|
|---|
| 2141 | A1 2.10150 0.00000 0.00000 0.00002 0.00002 2.10153
|
|---|
| 2142 | A2 2.08455 -0.00000 0.00000 -0.00002 -0.00002 2.08453
|
|---|
| 2143 | A3 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704
|
|---|
| 2144 | A4 2.08422 -0.00000 0.00000 -0.00001 -0.00001 2.08421
|
|---|
| 2145 | A5 2.11140 -0.00000 0.00000 -0.00001 -0.00001 2.11139
|
|---|
| 2146 | A6 2.08756 0.00000 0.00000 0.00003 0.00003 2.08758
|
|---|
| 2147 | A7 2.10468 -0.00000 0.00000 -0.00001 -0.00001 2.10467
|
|---|
| 2148 | A8 2.07065 0.00002 0.00000 0.00010 0.00010 2.07074
|
|---|
| 2149 | A9 2.10777 -0.00002 0.00000 -0.00008 -0.00008 2.10768
|
|---|
| 2150 | A10 2.08438 0.00000 0.00000 0.00002 0.00002 2.08440
|
|---|
| 2151 | A11 2.09116 -0.00000 0.00000 -0.00001 -0.00001 2.09115
|
|---|
| 2152 | A12 2.10762 -0.00000 0.00000 -0.00001 -0.00001 2.10761
|
|---|
| 2153 | A13 2.10050 0.00000 0.00000 -0.00000 -0.00000 2.10050
|
|---|
| 2154 | A14 2.08449 -0.00000 0.00000 -0.00000 -0.00000 2.08448
|
|---|
| 2155 | A15 2.09811 -0.00000 0.00000 0.00001 0.00001 2.09811
|
|---|
| 2156 | A16 2.09079 -0.00000 0.00000 -0.00001 -0.00001 2.09078
|
|---|
| 2157 | A17 2.09645 0.00000 0.00000 0.00000 0.00000 2.09646
|
|---|
| 2158 | A18 2.09594 0.00000 0.00000 0.00001 0.00001 2.09595
|
|---|
| 2159 | A19 2.09394 0.00000 0.00000 -0.00011 -0.00011 2.09383
|
|---|
| 2160 | A20 2.16360 -0.00000 0.00000 -0.00016 -0.00016 2.16344
|
|---|
| 2161 | A21 1.91605 -0.00000 0.00000 -0.00006 -0.00006 1.91599
|
|---|
| 2162 | A22 1.87412 0.00000 0.00000 0.00004 0.00004 1.87417
|
|---|
| 2163 | A23 2.04397 0.00001 0.00000 0.00008 0.00008 2.04405
|
|---|
| 2164 | A24 2.14706 -0.00001 0.00000 -0.00004 -0.00004 2.14702
|
|---|
| 2165 | A25 2.13172 0.00001 0.00000 0.00001 0.00001 2.13172
|
|---|
| 2166 | A26 1.92680 -0.00001 0.00000 -0.00001 -0.00001 1.92679
|
|---|
| 2167 | A27 2.22443 0.00000 0.00000 0.00000 0.00000 2.22443
|
|---|
| 2168 | A28 1.89333 -0.00000 0.00000 -0.00001 -0.00001 1.89332
|
|---|
| 2169 | A29 1.94392 0.00000 0.00000 0.00001 0.00001 1.94393
|
|---|
| 2170 | A30 1.94464 -0.00000 0.00000 -0.00001 -0.00001 1.94463
|
|---|
| 2171 | A31 1.89207 -0.00000 0.00000 0.00001 0.00001 1.89208
|
|---|
| 2172 | A32 1.90672 0.00000 0.00000 -0.00000 -0.00000 1.90672
|
|---|
| 2173 | A33 1.88229 -0.00000 0.00000 -0.00000 -0.00000 1.88228
|
|---|
| 2174 | A34 1.88672 0.00001 0.00000 0.00004 0.00004 1.88676
|
|---|
| 2175 | A35 1.94024 0.00000 0.00000 0.00004 0.00004 1.94028
|
|---|
| 2176 | A36 1.90941 -0.00001 0.00000 -0.00008 -0.00008 1.90933
|
|---|
| 2177 | A37 1.91759 -0.00001 0.00000 -0.00005 -0.00005 1.91754
|
|---|
| 2178 | A38 1.89470 0.00000 0.00000 0.00002 0.00002 1.89472
|
|---|
| 2179 | A39 1.91442 0.00000 0.00000 0.00004 0.00004 1.91446
|
|---|
| 2180 | A40 1.86623 0.00002 0.00000 0.00000 0.00000 1.86624
|
|---|
| 2181 | A41 2.10966 0.00005 0.00000 0.00008 0.00008 2.10974
|
|---|
| 2182 | A42 2.30708 -0.00006 0.00000 -0.00008 -0.00008 2.30700
|
|---|
| 2183 | A43 2.13925 0.00003 0.00000 0.00001 0.00001 2.13926
|
|---|
| 2184 | A44 1.83419 -0.00000 0.00000 0.00002 0.00002 1.83421
|
|---|
| 2185 | A45 2.30919 -0.00003 0.00000 -0.00004 -0.00004 2.30916
|
|---|
| 2186 | A46 2.12800 0.00004 0.00000 0.00009 0.00009 2.12809
|
|---|
| 2187 | A47 1.86442 0.00001 0.00000 -0.00000 -0.00000 1.86442
|
|---|
| 2188 | A48 2.29074 -0.00005 0.00000 -0.00009 -0.00009 2.29065
|
|---|
| 2189 | A49 1.82528 -0.00001 0.00000 -0.00001 -0.00001 1.82526
|
|---|
| 2190 | A50 2.19609 0.00000 0.00000 0.00000 0.00000 2.19609
|
|---|
| 2191 | A51 2.26182 0.00000 0.00000 0.00001 0.00001 2.26183
|
|---|
| 2192 | A52 1.87647 0.00001 0.00000 0.00001 0.00001 1.87648
|
|---|
| 2193 | A53 2.29534 -0.00000 0.00000 -0.00001 -0.00001 2.29533
|
|---|
| 2194 | A54 2.11137 -0.00000 0.00000 0.00000 0.00000 2.11137
|
|---|
| 2195 | A55 1.92676 0.00000 0.00000 0.00001 0.00001 1.92677
|
|---|
| 2196 | A56 2.10761 0.00001 0.00000 0.00001 0.00001 2.10762
|
|---|
| 2197 | A57 2.24881 -0.00001 0.00000 -0.00002 -0.00002 2.24879
|
|---|
| 2198 | A58 2.21085 -0.00009 0.00000 -0.00002 -0.00002 2.21083
|
|---|
| 2199 | A59 1.93173 -0.00000 0.00000 -0.00000 -0.00000 1.93172
|
|---|
| 2200 | A60 2.11277 -0.00000 0.00000 -0.00002 -0.00002 2.11275
|
|---|
| 2201 | A61 2.23534 0.00000 0.00000 0.00005 0.00005 2.23539
|
|---|
| 2202 | A62 2.07094 0.00000 0.00000 -0.00000 -0.00000 2.07094
|
|---|
| 2203 | A63 2.09429 0.00000 0.00000 -0.00000 -0.00000 2.09429
|
|---|
| 2204 | A64 2.11795 -0.00000 0.00000 0.00000 0.00000 2.11795
|
|---|
| 2205 | A65 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301
|
|---|
| 2206 | A66 2.10016 0.00000 0.00000 0.00001 0.00001 2.10016
|
|---|
| 2207 | A67 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001
|
|---|
| 2208 | A68 2.13200 -0.00000 0.00000 -0.00001 -0.00001 2.13199
|
|---|
| 2209 | A69 2.07905 0.00000 0.00000 0.00000 0.00000 2.07905
|
|---|
| 2210 | A70 2.07213 0.00000 0.00000 0.00001 0.00001 2.07214
|
|---|
| 2211 | A71 2.05143 0.00000 0.00000 0.00000 0.00000 2.05144
|
|---|
| 2212 | A72 2.11744 0.00000 0.00000 -0.00000 -0.00000 2.11744
|
|---|
| 2213 | A73 2.11431 -0.00000 0.00000 -0.00000 -0.00000 2.11431
|
|---|
| 2214 | D1 -0.02003 0.00000 0.00000 0.00004 0.00004 -0.01999
|
|---|
| 2215 | D2 3.12418 0.00000 0.00000 0.00010 0.00010 3.12428
|
|---|
| 2216 | D3 3.13614 0.00000 0.00000 0.00001 0.00001 3.13615
|
|---|
| 2217 | D4 -0.00284 0.00000 0.00000 0.00007 0.00007 -0.00277
|
|---|
| 2218 | D5 0.01182 0.00000 0.00000 0.00001 0.00001 0.01183
|
|---|
| 2219 | D6 -3.12859 -0.00000 0.00000 -0.00002 -0.00002 -3.12861
|
|---|
| 2220 | D7 3.13873 0.00000 0.00000 0.00004 0.00004 3.13877
|
|---|
| 2221 | D8 -0.00167 0.00000 0.00000 0.00001 0.00001 -0.00166
|
|---|
| 2222 | D9 0.00761 -0.00000 0.00000 -0.00006 -0.00006 0.00755
|
|---|
| 2223 | D10 -3.11965 -0.00000 0.00000 -0.00001 -0.00001 -3.11967
|
|---|
| 2224 | D11 -3.13657 -0.00000 0.00000 -0.00012 -0.00012 -3.13668
|
|---|
| 2225 | D12 0.01936 -0.00000 0.00000 -0.00007 -0.00007 0.01928
|
|---|
| 2226 | D13 0.01294 0.00000 0.00000 0.00003 0.00003 0.01296
|
|---|
| 2227 | D14 -3.12193 0.00000 0.00000 0.00007 0.00007 -3.12187
|
|---|
| 2228 | D15 3.13989 -0.00000 0.00000 -0.00002 -0.00002 3.13988
|
|---|
| 2229 | D16 0.00502 0.00000 0.00000 0.00002 0.00002 0.00504
|
|---|
| 2230 | D17 -2.54911 -0.00000 0.00000 -0.00059 -0.00059 -2.54969
|
|---|
| 2231 | D18 1.12885 0.00000 0.00000 0.00017 0.00017 1.12902
|
|---|
| 2232 | D19 0.60684 -0.00000 0.00000 -0.00054 -0.00054 0.60630
|
|---|
| 2233 | D20 -1.99838 0.00000 0.00000 0.00021 0.00021 -1.99817
|
|---|
| 2234 | D21 -0.02127 0.00000 0.00000 0.00002 0.00002 -0.02125
|
|---|
| 2235 | D22 3.13435 0.00000 0.00000 0.00002 0.00002 3.13437
|
|---|
| 2236 | D23 3.11354 -0.00000 0.00000 -0.00002 -0.00002 3.11352
|
|---|
| 2237 | D24 -0.01403 -0.00000 0.00000 -0.00002 -0.00002 -0.01405
|
|---|
| 2238 | D25 0.00904 -0.00000 0.00000 -0.00004 -0.00004 0.00900
|
|---|
| 2239 | D26 -3.13374 -0.00000 0.00000 -0.00001 -0.00001 -3.13375
|
|---|
| 2240 | D27 3.13650 -0.00000 0.00000 -0.00004 -0.00004 3.13646
|
|---|
| 2241 | D28 -0.00628 0.00000 0.00000 -0.00001 -0.00001 -0.00629
|
|---|
| 2242 | D29 -2.79341 0.00000 0.00000 0.00070 0.00070 -2.79272
|
|---|
| 2243 | D30 0.98888 0.00001 0.00000 0.00062 0.00062 0.98950
|
|---|
| 2244 | D31 -0.11904 0.00000 0.00000 0.00001 0.00001 -0.11903
|
|---|
| 2245 | D32 -2.61993 0.00000 0.00000 -0.00007 -0.00007 -2.62000
|
|---|
| 2246 | D33 -0.36867 -0.00000 0.00000 -0.00078 -0.00078 -0.36945
|
|---|
| 2247 | D34 2.74112 -0.00000 0.00000 -0.00075 -0.00075 2.74037
|
|---|
| 2248 | D35 -3.02048 -0.00000 0.00000 -0.00008 -0.00008 -3.02056
|
|---|
| 2249 | D36 0.08931 -0.00000 0.00000 -0.00005 -0.00005 0.08926
|
|---|
| 2250 | D37 -3.01954 -0.00000 0.00000 0.00005 0.00005 -3.01949
|
|---|
| 2251 | D38 0.10035 -0.00000 0.00000 0.00003 0.00003 0.10038
|
|---|
| 2252 | D39 -0.56538 0.00001 0.00000 0.00019 0.00019 -0.56519
|
|---|
| 2253 | D40 2.55450 0.00001 0.00000 0.00017 0.00017 2.55467
|
|---|
| 2254 | D41 -3.02962 0.00000 0.00000 0.00080 0.00080 -3.02881
|
|---|
| 2255 | D42 1.14755 0.00000 0.00000 0.00082 0.00082 1.14837
|
|---|
| 2256 | D43 -0.96940 0.00000 0.00000 0.00080 0.00080 -0.96859
|
|---|
| 2257 | D44 0.86021 -0.00000 0.00000 0.00067 0.00067 0.86087
|
|---|
| 2258 | D45 -1.24581 0.00000 0.00000 0.00068 0.00068 -1.24513
|
|---|
| 2259 | D46 2.92043 -0.00000 0.00000 0.00066 0.00066 2.92109
|
|---|
| 2260 | D47 -2.99099 0.00000 0.00000 -0.00021 -0.00021 -2.99120
|
|---|
| 2261 | D48 1.21118 0.00000 0.00000 -0.00023 -0.00023 1.21096
|
|---|
| 2262 | D49 -0.89144 0.00000 0.00000 -0.00023 -0.00023 -0.89166
|
|---|
| 2263 | D50 0.17624 -0.00000 0.00000 -0.00019 -0.00019 0.17605
|
|---|
| 2264 | D51 -1.90478 -0.00000 0.00000 -0.00020 -0.00020 -1.90498
|
|---|
| 2265 | D52 2.27579 -0.00000 0.00000 -0.00020 -0.00020 2.27559
|
|---|
| 2266 | D53 -0.04514 -0.00000 0.00000 -0.00005 -0.00005 -0.04519
|
|---|
| 2267 | D54 3.07707 -0.00000 0.00000 -0.00004 -0.00004 3.07703
|
|---|
| 2268 | D55 3.07330 0.00000 0.00000 -0.00008 -0.00008 3.07322
|
|---|
| 2269 | D56 -0.08768 0.00000 0.00000 -0.00007 -0.00007 -0.08775
|
|---|
| 2270 | D57 -0.02795 0.00000 0.00000 0.00006 0.00006 -0.02789
|
|---|
| 2271 | D58 3.07740 0.00000 0.00000 0.00010 0.00010 3.07750
|
|---|
| 2272 | D59 3.13610 -0.00000 0.00000 0.00004 0.00004 3.13614
|
|---|
| 2273 | D60 -0.04174 0.00000 0.00000 0.00008 0.00008 -0.04166
|
|---|
| 2274 | D61 3.10099 0.00000 0.00000 -0.00000 -0.00000 3.10099
|
|---|
| 2275 | D62 -0.06563 0.00000 0.00000 0.00002 0.00002 -0.06562
|
|---|
| 2276 | D63 -3.13899 -0.00000 0.00000 -0.00008 -0.00008 -3.13907
|
|---|
| 2277 | D64 0.00368 -0.00000 0.00000 -0.00008 -0.00008 0.00360
|
|---|
| 2278 | D65 0.00951 -0.00000 0.00000 -0.00008 -0.00008 0.00943
|
|---|
| 2279 | D66 -3.13101 -0.00000 0.00000 -0.00008 -0.00008 -3.13109
|
|---|
| 2280 | D67 -3.12869 0.00000 0.00000 0.00005 0.00005 -3.12864
|
|---|
| 2281 | D68 0.00412 0.00000 0.00000 0.00005 0.00005 0.00417
|
|---|
| 2282 | D69 -0.01474 0.00000 0.00000 0.00013 0.00013 -0.01461
|
|---|
| 2283 | D70 -3.07528 0.00000 0.00000 -0.00012 -0.00012 -3.07540
|
|---|
| 2284 | D71 3.13464 0.00000 0.00000 0.00013 0.00013 3.13477
|
|---|
| 2285 | D72 0.07410 0.00000 0.00000 -0.00012 -0.00012 0.07399
|
|---|
| 2286 | D73 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110
|
|---|
| 2287 | D74 3.13770 0.00000 0.00000 0.00005 0.00005 3.13775
|
|---|
| 2288 | D75 3.13936 -0.00000 0.00000 0.00000 0.00000 3.13936
|
|---|
| 2289 | D76 -0.00503 0.00000 0.00000 0.00005 0.00005 -0.00497
|
|---|
| 2290 | D77 -0.00782 0.00000 0.00000 0.00008 0.00008 -0.00774
|
|---|
| 2291 | D78 3.13652 0.00000 0.00000 0.00005 0.00005 3.13657
|
|---|
| 2292 | D79 3.13622 0.00000 0.00000 0.00003 0.00003 3.13625
|
|---|
| 2293 | D80 -0.00263 -0.00000 0.00000 0.00000 0.00000 -0.00263
|
|---|
| 2294 | D81 -3.13706 -0.00000 0.00000 -0.00006 -0.00006 -3.13711
|
|---|
| 2295 | D82 0.00328 -0.00000 0.00000 -0.00004 -0.00004 0.00323
|
|---|
| 2296 | D83 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143
|
|---|
| 2297 | D84 -3.14142 0.00000 0.00000 0.00002 0.00002 -3.14141
|
|---|
| 2298 | D85 0.01460 -0.00000 0.00000 -0.00013 -0.00013 0.01447
|
|---|
| 2299 | D86 3.06797 -0.00000 0.00000 0.00013 0.00013 3.06810
|
|---|
| 2300 | D87 -3.13002 -0.00000 0.00000 -0.00010 -0.00010 -3.13012
|
|---|
| 2301 | D88 -0.07666 0.00000 0.00000 0.00016 0.00016 -0.07649
|
|---|
| 2302 | D89 0.00172 -0.00000 0.00000 -0.00001 -0.00001 0.00171
|
|---|
| 2303 | D90 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060
|
|---|
| 2304 | D91 -3.13657 -0.00000 0.00000 -0.00004 -0.00004 -3.13661
|
|---|
| 2305 | D92 0.00430 -0.00000 0.00000 -0.00004 -0.00004 0.00427
|
|---|
| 2306 | D93 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057
|
|---|
| 2307 | D94 3.14147 0.00000 0.00000 0.00001 0.00001 3.14148
|
|---|
| 2308 | D95 -3.13975 -0.00000 0.00000 -0.00002 -0.00002 -3.13976
|
|---|
| 2309 | D96 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115
|
|---|
| 2310 | D97 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146
|
|---|
| 2311 | D98 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056
|
|---|
| 2312 | D99 3.14083 -0.00000 0.00000 -0.00001 -0.00001 3.14081
|
|---|
| 2313 | D100 -0.00034 -0.00000 0.00000 -0.00001 -0.00001 -0.00036
|
|---|
| 2314 | D101 0.00029 0.00000 0.00000 0.00001 0.00001 0.00030
|
|---|
| 2315 | D102 -3.14058 -0.00000 0.00000 0.00000 0.00000 -3.14058
|
|---|
| 2316 | D103 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147
|
|---|
| 2317 | D104 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059
|
|---|
| 2318 | Item Value Threshold Converged?
|
|---|
| 2319 | Maximum Force 0.000085 0.000450 YES
|
|---|
| 2320 | RMS Force 0.000011 0.000300 YES
|
|---|
| 2321 | Maximum Displacement 0.002363 0.001800 NO
|
|---|
| 2322 | RMS Displacement 0.000585 0.001200 YES
|
|---|
| 2323 | Predicted change in Energy=-3.258030D-08
|
|---|
| 2324 | GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
|
|---|
| 2325 |
|
|---|
| 2326 | Input orientation:
|
|---|
| 2327 | ---------------------------------------------------------------------
|
|---|
| 2328 | Center Atomic Atomic Coordinates (Angstroms)
|
|---|
| 2329 | Number Number Type X Y Z
|
|---|
| 2330 | ---------------------------------------------------------------------
|
|---|
| 2331 | 1 6 0 0.378261 -3.283265 -0.747458
|
|---|
| 2332 | 2 6 0 1.724651 -3.536844 -0.486424
|
|---|
| 2333 | 3 6 0 2.161259 -3.632069 0.838525
|
|---|
| 2334 | 4 6 0 1.258730 -3.484276 1.898319
|
|---|
| 2335 | 5 6 0 -0.089655 -3.255480 1.623434
|
|---|
| 2336 | 6 6 0 -0.532561 -3.149070 0.303093
|
|---|
| 2337 | 7 1 0 0.039919 -3.204217 -1.775898
|
|---|
| 2338 | 8 1 0 2.435942 -3.658369 -1.294424
|
|---|
| 2339 | 9 1 0 1.614253 -3.542238 2.921599
|
|---|
| 2340 | 10 1 0 -0.790745 -3.147591 2.445170
|
|---|
| 2341 | 11 1 0 -1.581484 -2.963748 0.094228
|
|---|
| 2342 | 12 7 0 3.546670 -3.864866 1.087015
|
|---|
| 2343 | 13 7 0 3.941431 -4.637931 2.192367
|
|---|
| 2344 | 14 8 0 4.416830 -2.078698 -0.109151
|
|---|
| 2345 | 15 6 0 5.246438 -4.337179 2.455023
|
|---|
| 2346 | 16 6 0 6.042874 -5.082888 3.469237
|
|---|
| 2347 | 17 6 0 3.400906 -5.997866 2.284034
|
|---|
| 2348 | 18 6 0 5.677705 -3.299060 1.639040
|
|---|
| 2349 | 19 6 0 4.563274 -2.962800 0.752640
|
|---|
| 2350 | 20 6 0 7.470616 -1.842007 1.058340
|
|---|
| 2351 | 21 6 0 8.897007 -1.346707 1.296783
|
|---|
| 2352 | 22 6 0 9.099974 -0.304367 0.284783
|
|---|
| 2353 | 23 6 0 7.908719 -0.205317 -0.468444
|
|---|
| 2354 | 24 1 0 6.993517 -4.568082 3.608701
|
|---|
| 2355 | 25 1 0 6.249263 -6.107620 3.140430
|
|---|
| 2356 | 26 1 0 5.518299 -5.137557 4.427822
|
|---|
| 2357 | 27 1 0 3.703921 -6.418613 3.241718
|
|---|
| 2358 | 28 1 0 3.771349 -6.626608 1.467336
|
|---|
| 2359 | 29 1 0 2.313065 -5.957636 2.251724
|
|---|
| 2360 | 30 7 0 6.943767 -2.770013 1.776432
|
|---|
| 2361 | 31 7 0 6.969002 -1.119348 -0.010259
|
|---|
| 2362 | 32 8 0 9.665532 -1.760655 2.156280
|
|---|
| 2363 | 33 6 0 10.196540 0.512387 0.005162
|
|---|
| 2364 | 34 6 0 10.095194 1.434452 -1.035281
|
|---|
| 2365 | 35 6 0 8.904684 1.526631 -1.776982
|
|---|
| 2366 | 36 6 0 7.797965 0.715878 -1.510871
|
|---|
| 2367 | 37 1 0 6.887315 0.800299 -2.094516
|
|---|
| 2368 | 38 1 0 5.999001 -1.237954 -0.320044
|
|---|
| 2369 | 39 1 0 8.839558 2.250355 -2.584298
|
|---|
| 2370 | 40 1 0 11.104491 0.422704 0.594191
|
|---|
| 2371 | 41 1 0 10.930953 2.082905 -1.275972
|
|---|
| 2372 | ---------------------------------------------------------------------
|
|---|
| 2373 | Distance matrix (angstroms):
|
|---|
| 2374 | 1 2 3 4 5
|
|---|
| 2375 | 1 C 0.000000
|
|---|
| 2376 | 2 C 1.394707 0.000000
|
|---|
| 2377 | 3 C 2.411657 1.398279 0.000000
|
|---|
| 2378 | 4 C 2.795670 2.430401 1.399845 0.000000
|
|---|
| 2379 | 5 C 2.416784 2.796851 2.413403 1.395010 0.000000
|
|---|
| 2380 | 6 C 1.396876 2.422543 2.788663 2.421948 1.396706
|
|---|
| 2381 | 7 H 1.085547 2.147488 3.393869 3.881212 3.402187
|
|---|
| 2382 | 8 H 2.161927 1.083313 2.150724 3.407308 3.880059
|
|---|
| 2383 | 9 H 3.880300 3.409816 2.155571 1.084831 2.161196
|
|---|
| 2384 | 10 H 3.402625 3.882394 3.395638 2.147732 1.085550
|
|---|
| 2385 | 11 H 2.156646 3.405308 3.874113 3.404777 2.156184
|
|---|
| 2386 | 12 N 3.707070 2.429623 1.426642 2.457180 3.725850
|
|---|
| 2387 | 13 N 4.813925 3.647250 2.452276 2.935007 4.299362
|
|---|
| 2388 | 14 O 4.262448 3.084859 2.898043 3.997397 4.969415
|
|---|
| 2389 | 15 C 5.921635 4.657857 3.553671 4.115723 5.507767
|
|---|
| 2390 | 16 C 7.287456 6.056779 4.908408 5.283122 6.659905
|
|---|
| 2391 | 17 C 5.069062 4.067173 3.036975 3.325031 4.487883
|
|---|
| 2392 | 18 C 5.812033 4.494527 3.621755 4.430448 5.767546
|
|---|
| 2393 | 19 C 4.457278 3.150014 2.494990 3.536174 4.742752
|
|---|
| 2394 | 20 C 7.459198 6.186669 5.607308 6.479979 7.712000
|
|---|
| 2395 | 21 C 8.972080 7.708387 7.127635 7.954516 9.192944
|
|---|
| 2396 | 22 C 9.274030 8.089441 7.715309 8.613967 9.744247
|
|---|
| 2397 | 23 C 8.139989 7.024393 6.817924 7.783026 8.812119
|
|---|
| 2398 | 24 H 8.024244 6.752367 5.648072 6.081761 7.472318
|
|---|
| 2399 | 25 H 7.586918 6.343112 5.304611 5.773230 7.114623
|
|---|
| 2400 | 26 H 7.526083 6.411230 5.139968 5.222610 6.546446
|
|---|
| 2401 | 27 H 6.066626 5.110885 3.989984 4.048952 5.197641
|
|---|
| 2402 | 28 H 5.253218 4.189606 3.457609 4.046387 5.127984
|
|---|
| 2403 | 29 H 4.459913 3.701881 2.725516 2.711831 3.670076
|
|---|
| 2404 | 30 N 7.052611 5.740010 4.949262 5.731027 7.051817
|
|---|
| 2405 | 31 N 6.975950 5.794328 5.490774 6.468598 7.553586
|
|---|
| 2406 | 32 O 9.849033 8.555485 7.845558 8.585554 9.883426
|
|---|
| 2407 | 33 C 10.553294 9.402703 9.079468 9.972051 11.073456
|
|---|
| 2408 | 34 C 10.805484 9.750949 9.598338 10.530099 11.523688
|
|---|
| 2409 | 35 C 9.843521 8.880157 8.884078 9.852798 10.739160
|
|---|
| 2410 | 36 C 8.463330 7.484670 7.496450 8.486782 9.370705
|
|---|
| 2411 | 37 H 7.801144 6.931801 7.112258 8.122886 8.885415
|
|---|
| 2412 | 38 H 5.996557 4.856196 4.669296 5.695372 6.702182
|
|---|
| 2413 | 39 H 10.275626 9.408222 9.535109 10.509462 11.302658
|
|---|
| 2414 | 40 H 11.427434 10.238513 9.822539 10.672593 11.827818
|
|---|
| 2415 | 41 H 11.850503 10.814849 10.678931 11.602652 12.584066
|
|---|
| 2416 | 6 7 8 9 10
|
|---|
| 2417 | 6 C 0.000000
|
|---|
| 2418 | 7 H 2.157077 0.000000
|
|---|
| 2419 | 8 H 3.409319 2.485759 0.000000
|
|---|
| 2420 | 9 H 3.408807 4.965810 4.296919 0.000000
|
|---|
| 2421 | 10 H 2.157581 4.302398 4.965579 2.483294 0.000000
|
|---|
| 2422 | 11 H 1.085453 2.486794 4.307036 4.305974 2.487166
|
|---|
| 2423 | 12 N 4.215095 4.574935 2.635832 2.684031 4.601331
|
|---|
| 2424 | 13 N 5.079632 5.746691 3.922212 2.673590 4.967748
|
|---|
| 2425 | 14 O 5.080563 4.816865 2.797168 4.379708 5.897960
|
|---|
| 2426 | 15 C 6.280066 6.803832 4.734767 3.747318 6.153275
|
|---|
| 2427 | 16 C 7.549866 8.190013 6.142612 4.720826 7.175824
|
|---|
| 2428 | 17 C 5.245181 5.965212 4.382894 3.103019 5.071487
|
|---|
| 2429 | 18 C 6.354105 6.592073 4.386723 4.267990 6.520249
|
|---|
| 2430 | 19 C 5.119016 5.187729 3.033122 3.706327 5.618214
|
|---|
| 2431 | 20 C 8.144302 8.068691 5.846589 6.376481 8.478086
|
|---|
| 2432 | 21 C 9.651564 9.557182 7.335087 7.778104 9.920410
|
|---|
| 2433 | 22 C 10.043824 9.733454 7.625782 8.571618 10.515585
|
|---|
| 2434 | 23 C 8.973080 8.521787 6.523580 7.889724 9.634667
|
|---|
| 2435 | 24 H 8.341612 8.899806 6.755716 5.519144 7.997896
|
|---|
| 2436 | 25 H 7.924432 8.435400 6.340991 5.302112 7.668564
|
|---|
| 2437 | 26 H 7.588173 8.499211 6.665810 4.478317 6.906151
|
|---|
| 2438 | 27 H 6.105179 6.995264 5.459240 3.569695 5.615702
|
|---|
| 2439 | 28 H 5.654412 6.012894 4.268614 4.035007 5.820002
|
|---|
| 2440 | 29 H 4.447785 5.382401 4.228107 2.602156 4.191350
|
|---|
| 2441 | 30 N 7.629541 7.776290 5.526284 5.505584 7.772545
|
|---|
| 2442 | 31 N 7.777623 7.448245 5.352041 6.568069 8.387883
|
|---|
| 2443 | 32 O 10.457682 10.497539 8.232597 8.281477 10.551815
|
|---|
| 2444 | 33 C 11.340575 10.960942 8.905672 9.929816 11.835097
|
|---|
| 2445 | 34 C 11.651141 11.098392 9.201528 10.599561 12.313096
|
|---|
| 2446 | 35 C 10.735478 10.048133 8.304319 10.045919 11.561845
|
|---|
| 2447 | 36 C 9.360874 8.696244 6.923307 8.718753 10.214823
|
|---|
| 2448 | 37 H 8.740744 7.938796 6.350952 8.474917 9.754342
|
|---|
| 2449 | 38 H 6.833883 6.441766 4.416244 5.919796 7.575868
|
|---|
| 2450 | 39 H 11.194974 10.384580 8.808127 10.773768 12.131616
|
|---|
| 2451 | 40 H 12.176341 11.882618 9.765539 10.545246 12.556662
|
|---|
| 2452 | 41 H 12.699574 12.116856 10.253184 11.664594 13.364251
|
|---|
| 2453 | 11 12 13 14 15
|
|---|
| 2454 | 11 H 0.000000
|
|---|
| 2455 | 12 N 5.300528 0.000000
|
|---|
| 2456 | 13 N 6.140656 1.405442 0.000000
|
|---|
| 2457 | 14 O 6.066667 2.319135 3.474573 0.000000
|
|---|
| 2458 | 15 C 7.353922 2.232428 1.364728 3.516244 0.000000
|
|---|
| 2459 | 16 C 8.603039 3.659180 2.498890 4.947125 1.489639
|
|---|
| 2460 | 17 C 6.230997 2.450263 1.466286 4.703117 2.488595
|
|---|
| 2461 | 18 C 7.429313 2.272922 2.261281 2.476945 1.389068
|
|---|
| 2462 | 19 C 6.179932 1.399647 2.294681 1.243289 2.292103
|
|---|
| 2463 | 20 C 9.172149 4.414762 4.643097 3.277905 3.622647
|
|---|
| 2464 | 21 C 10.670508 5.917029 6.015975 4.752310 4.859125
|
|---|
| 2465 | 22 C 11.009185 6.645292 7.002086 5.023472 5.985253
|
|---|
| 2466 | 23 C 9.898964 5.902476 6.516698 3.978936 5.718975
|
|---|
| 2467 | 24 H 9.405107 4.328298 3.365428 5.163213 2.106318
|
|---|
| 2468 | 25 H 8.971280 4.068226 2.895668 5.490883 2.147068
|
|---|
| 2469 | 26 H 8.597232 4.082653 2.780899 5.581575 2.146265
|
|---|
| 2470 | 27 H 7.055373 3.345011 2.080475 5.529143 2.707511
|
|---|
| 2471 | 28 H 6.629840 2.796846 2.123543 4.856484 2.897050
|
|---|
| 2472 | 29 H 5.365227 2.694071 2.096836 5.004570 3.357363
|
|---|
| 2473 | 30 N 8.691791 3.635143 3.560356 3.227808 2.407783
|
|---|
| 2474 | 31 N 8.747773 4.522636 5.137915 2.728317 4.404461
|
|---|
| 2475 | 32 O 11.497602 6.558315 6.406665 5.725574 5.124073
|
|---|
| 2476 | 33 C 12.280606 8.034395 8.392617 6.334969 7.350076
|
|---|
| 2477 | 34 C 12.528557 8.687351 9.228235 6.741198 8.306887
|
|---|
| 2478 | 35 C 11.559612 8.122747 8.853893 5.993404 8.104128
|
|---|
| 2479 | 36 C 10.202453 6.767994 7.566379 4.605057 6.911729
|
|---|
| 2480 | 37 H 9.522562 6.560930 7.525286 4.281774 7.055810
|
|---|
| 2481 | 38 H 7.785482 3.859327 4.701663 1.804048 4.227592
|
|---|
| 2482 | 39 H 11.956566 8.881955 9.708586 6.665401 9.038853
|
|---|
| 2483 | 40 H 13.139709 8.703263 8.914797 7.174713 7.774057
|
|---|
| 2484 | 41 H 13.561240 9.771761 10.298176 7.817558 9.351551
|
|---|
| 2485 | 16 17 18 19 20
|
|---|
| 2486 | 16 C 0.000000
|
|---|
| 2487 | 17 C 3.036756 0.000000
|
|---|
| 2488 | 18 C 2.581669 3.589343 0.000000
|
|---|
| 2489 | 19 C 3.750185 3.592755 1.463123 0.000000
|
|---|
| 2490 | 20 C 4.284178 5.944411 2.382172 3.130857 0.000000
|
|---|
| 2491 | 21 C 5.179255 7.267398 3.780573 4.657155 1.528650
|
|---|
| 2492 | 22 C 6.505450 8.300139 4.744905 5.278996 2.370134
|
|---|
| 2493 | 23 C 6.540444 7.839013 4.357769 4.504083 2.280736
|
|---|
| 2494 | 24 H 1.090044 4.087282 2.687256 4.079227 3.763436
|
|---|
| 2495 | 25 H 1.095803 2.976339 3.235562 4.293482 4.901250
|
|---|
| 2496 | 26 H 1.094099 3.133578 3.344068 4.375911 5.101529
|
|---|
| 2497 | 27 H 2.703077 1.089039 4.024427 4.344725 6.316680
|
|---|
| 2498 | 28 H 3.398604 1.095235 3.838783 3.815943 6.061704
|
|---|
| 2499 | 29 H 4.019826 1.089065 4.331768 4.034815 6.705438
|
|---|
| 2500 | 30 N 3.004428 4.819601 1.379014 2.598473 1.286243
|
|---|
| 2501 | 31 N 5.354835 6.464907 3.023041 3.125358 1.384108
|
|---|
| 2502 | 32 O 5.087705 7.564114 4.305461 5.426638 2.455555
|
|---|
| 2503 | 33 C 7.782021 9.682834 6.133233 6.661031 3.752735
|
|---|
| 2504 | 34 C 8.898747 10.539007 7.005164 7.289350 4.691145
|
|---|
| 2505 | 35 C 8.910584 10.168651 6.735717 6.738087 4.630694
|
|---|
| 2506 | 36 C 7.842673 8.877488 5.526045 5.396238 3.640162
|
|---|
| 2507 | 37 H 8.141273 8.805781 5.675151 5.260074 4.154819
|
|---|
| 2508 | 38 H 5.398527 6.015652 2.861712 2.487379 2.104869
|
|---|
| 2509 | 39 H 9.911770 11.014206 7.657016 7.523214 5.647145
|
|---|
| 2510 | 40 H 8.012328 10.169784 6.662825 7.367107 4.306901
|
|---|
| 2511 | 41 H 9.887311 11.604917 8.065944 8.373873 5.729562
|
|---|
| 2512 | 21 22 23 24 25
|
|---|
| 2513 | 21 C 0.000000
|
|---|
| 2514 | 22 C 1.466906 0.000000
|
|---|
| 2515 | 23 C 2.322824 1.412887 0.000000
|
|---|
| 2516 | 24 H 4.398352 5.802143 6.041061 0.000000
|
|---|
| 2517 | 25 H 5.751163 7.068169 7.114417 1.772955 0.000000
|
|---|
| 2518 | 26 H 5.965703 7.304306 7.349457 1.780878 1.769946
|
|---|
| 2519 | 27 H 7.514995 8.674379 8.369628 3.792174 2.566270
|
|---|
| 2520 | 28 H 7.360626 8.352449 7.880231 4.382390 3.034576
|
|---|
| 2521 | 29 H 8.094497 9.049334 8.473478 5.067433 4.038062
|
|---|
| 2522 | 30 N 2.463943 3.599119 3.542353 2.567633 3.671845
|
|---|
| 2523 | 31 N 2.340354 2.300497 1.388688 4.999124 5.943713
|
|---|
| 2524 | 32 O 1.225038 2.437854 3.520602 4.138942 5.615652
|
|---|
| 2525 | 33 C 2.610230 1.395611 2.444079 7.004000 8.320780
|
|---|
| 2526 | 34 C 3.822174 2.399275 2.791204 8.198621 9.439840
|
|---|
| 2527 | 35 C 4.207631 2.764338 2.388276 8.354859 9.461183
|
|---|
| 2528 | 36 C 3.653091 2.441414 1.395537 7.401175 8.401976
|
|---|
| 2529 | 37 H 4.488810 3.431794 2.167636 7.833102 8.690864
|
|---|
| 2530 | 38 H 3.320301 3.294455 2.176094 5.245365 5.979226
|
|---|
| 2531 | 39 H 5.291970 3.850460 3.372481 9.394264 10.456475
|
|---|
| 2532 | 40 H 2.915036 2.154635 3.425866 7.134096 8.526529
|
|---|
| 2533 | 41 H 4.745339 3.389323 3.875818 9.143253 10.416695
|
|---|
| 2534 | 26 27 28 29 30
|
|---|
| 2535 | 26 H 0.000000
|
|---|
| 2536 | 27 H 2.517919 0.000000
|
|---|
| 2537 | 28 H 3.746143 1.787803 0.000000
|
|---|
| 2538 | 29 H 3.959982 1.768352 1.785884 0.000000
|
|---|
| 2539 | 30 N 3.829764 5.094697 5.003309 5.641830 0.000000
|
|---|
| 2540 | 31 N 6.160122 7.022700 6.537445 7.085432 2.432611
|
|---|
| 2541 | 32 O 5.810586 7.643007 7.674213 8.466554 2.927643
|
|---|
| 2542 | 33 C 8.565496 10.033352 9.715260 10.443056 4.948947
|
|---|
| 2543 | 34 C 9.694573 10.991438 10.546790 11.225368 5.959425
|
|---|
| 2544 | 35 C 9.714864 10.740679 10.166220 10.756122 5.910422
|
|---|
| 2545 | 36 C 8.644516 9.499961 8.887939 9.422157 4.866976
|
|---|
| 2546 | 37 H 8.925986 9.524814 8.806530 9.245715 5.266361
|
|---|
| 2547 | 38 H 6.162808 6.692739 6.098749 6.517324 2.763150
|
|---|
| 2548 | 39 H 10.713628 11.639082 10.995588 11.547871 6.914773
|
|---|
| 2549 | 40 H 8.764632 10.420242 10.209317 10.988418 5.376129
|
|---|
| 2550 | 41 H 10.675447 12.038078 11.603503 12.302965 6.983240
|
|---|
| 2551 | 31 32 33 34 35
|
|---|
| 2552 | 31 N 0.000000
|
|---|
| 2553 | 32 O 3.518016 0.000000
|
|---|
| 2554 | 33 C 3.616600 3.174271 0.000000
|
|---|
| 2555 | 34 C 4.164809 4.536449 1.393914 0.000000
|
|---|
| 2556 | 35 C 3.724161 5.182247 2.423555 1.405678 0.000000
|
|---|
| 2557 | 36 C 2.511388 4.803022 2.844807 2.453527 1.397484
|
|---|
| 2558 | 37 H 2.834757 5.687376 3.929696 3.437240 2.167525
|
|---|
| 2559 | 38 H 1.025152 4.455205 4.559472 4.942885 4.267153
|
|---|
| 2560 | 39 H 4.634604 6.264464 3.401064 2.154477 1.086176
|
|---|
| 2561 | 40 H 4.454834 3.045945 1.085989 2.167369 3.417640
|
|---|
| 2562 | 41 H 5.249144 5.306090 2.155735 1.084858 2.160143
|
|---|
| 2563 | 36 37 38 39 40
|
|---|
| 2564 | 36 C 0.000000
|
|---|
| 2565 | 37 H 1.084920 0.000000
|
|---|
| 2566 | 38 H 2.910637 2.844702 0.000000
|
|---|
| 2567 | 39 H 2.142844 2.480686 5.036260 0.000000
|
|---|
| 2568 | 40 H 3.930693 5.015605 5.446066 4.309642 0.000000
|
|---|
| 2569 | 41 H 3.426303 4.320429 6.022131 2.472588 2.506769
|
|---|
| 2570 | 41
|
|---|
| 2571 | 41 H 0.000000
|
|---|
| 2572 | Stoichiometry C19H16N4O2
|
|---|
| 2573 | Framework group C1[X(C19H16N4O2)]
|
|---|
| 2574 | Deg. of freedom 117
|
|---|
| 2575 | Full point group C1 NOp 1
|
|---|
| 2576 | Largest Abelian subgroup C1 NOp 1
|
|---|
| 2577 | Largest concise Abelian subgroup C1 NOp 1
|
|---|
| 2578 | Standard orientation:
|
|---|
| 2579 | ---------------------------------------------------------------------
|
|---|
| 2580 | Center Atomic Atomic Coordinates (Angstroms)
|
|---|
| 2581 | Number Number Type X Y Z
|
|---|
| 2582 | ---------------------------------------------------------------------
|
|---|
| 2583 | 1 6 0 4.554047 -2.693595 -0.552547
|
|---|
| 2584 | 2 6 0 3.541299 -1.778471 -0.839070
|
|---|
| 2585 | 3 6 0 3.404476 -0.634931 -0.046114
|
|---|
| 2586 | 4 6 0 4.278443 -0.399873 1.021826
|
|---|
| 2587 | 5 6 0 5.302510 -1.310547 1.282617
|
|---|
| 2588 | 6 6 0 5.440239 -2.460352 0.501741
|
|---|
| 2589 | 7 1 0 4.657350 -3.584023 -1.164822
|
|---|
| 2590 | 8 1 0 2.858964 -1.942304 -1.664385
|
|---|
| 2591 | 9 1 0 4.149509 0.482069 1.640221
|
|---|
| 2592 | 10 1 0 5.984439 -1.124880 2.106582
|
|---|
| 2593 | 11 1 0 6.234163 -3.169764 0.712995
|
|---|
| 2594 | 12 7 0 2.346140 0.276435 -0.337050
|
|---|
| 2595 | 13 7 0 2.531644 1.654993 -0.135967
|
|---|
| 2596 | 14 8 0 0.570446 -1.211576 -0.231601
|
|---|
| 2597 | 15 6 0 1.294446 2.224499 -0.049438
|
|---|
| 2598 | 16 6 0 1.104095 3.700664 0.011631
|
|---|
| 2599 | 17 6 0 3.655017 2.287110 -0.834862
|
|---|
| 2600 | 18 6 0 0.309123 1.245431 -0.058148
|
|---|
| 2601 | 19 6 0 0.987720 -0.040443 -0.221749
|
|---|
| 2602 | 20 6 0 -2.022328 0.772029 0.064194
|
|---|
| 2603 | 21 6 0 -3.460213 1.262846 0.232591
|
|---|
| 2604 | 22 6 0 -4.278268 0.048930 0.137686
|
|---|
| 2605 | 23 6 0 -3.401384 -1.039782 -0.067327
|
|---|
| 2606 | 24 1 0 0.056022 3.905115 0.230585
|
|---|
| 2607 | 25 1 0 1.357317 4.175902 -0.942733
|
|---|
| 2608 | 26 1 0 1.729410 4.152398 0.787499
|
|---|
| 2609 | 27 1 0 3.732549 3.316816 -0.488883
|
|---|
| 2610 | 28 1 0 3.506367 2.269191 -1.919814
|
|---|
| 2611 | 29 1 0 4.577426 1.766157 -0.582215
|
|---|
| 2612 | 30 7 0 -1.020295 1.577835 0.096236
|
|---|
| 2613 | 31 7 0 -2.085695 -0.598462 -0.118817
|
|---|
| 2614 | 32 8 0 -3.805443 2.425462 0.405385
|
|---|
| 2615 | 33 6 0 -5.657927 -0.145397 0.218349
|
|---|
| 2616 | 34 6 0 -6.158995 -1.440194 0.094143
|
|---|
| 2617 | 35 6 0 -5.277805 -2.516710 -0.107222
|
|---|
| 2618 | 36 6 0 -3.894157 -2.339518 -0.191373
|
|---|
| 2619 | 37 1 0 -3.229092 -3.182245 -0.348062
|
|---|
| 2620 | 38 1 0 -1.232577 -1.161484 -0.197135
|
|---|
| 2621 | 39 1 0 -5.682238 -3.520384 -0.201298
|
|---|
| 2622 | 40 1 0 -6.317365 0.702914 0.376101
|
|---|
| 2623 | 41 1 0 -7.226848 -1.622345 0.152706
|
|---|
| 2624 | ---------------------------------------------------------------------
|
|---|
| 2625 | Rotational constants (GHZ): 0.4430908 0.1138446 0.0933312
|
|---|
| 2626 | Standard basis: 6-31G(d,p) (6D, 7F)
|
|---|
| 2627 | There are 455 symmetry adapted cartesian basis functions of A symmetry.
|
|---|
| 2628 | There are 455 symmetry adapted basis functions of A symmetry.
|
|---|
| 2629 | 455 basis functions, 812 primitive gaussians, 455 cartesian basis functions
|
|---|
| 2630 | 87 alpha electrons 87 beta electrons
|
|---|
| 2631 | nuclear repulsion energy 2025.9837685056 Hartrees.
|
|---|
| 2632 | NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
|---|
| 2633 | Integral buffers will be 131072 words long.
|
|---|
| 2634 | Raffenetti 2 integral format.
|
|---|
| 2635 | Two-electron integral symmetry is turned on.
|
|---|
| 2636 | ------------------------------------------------------------------------------
|
|---|
| 2637 | Polarizable Continuum Model (PCM)
|
|---|
| 2638 | =================================
|
|---|
| 2639 | Model : C-PCM.
|
|---|
| 2640 | Atomic radii : UFF (Universal Force Field).
|
|---|
| 2641 | Polarization charges : Total charges.
|
|---|
| 2642 | Charge compensation : None.
|
|---|
| 2643 | Solution method : On-the-fly selection.
|
|---|
| 2644 | Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
|
|---|
| 2645 | Cavity algorithm : GePol (No added spheres)
|
|---|
| 2646 | Default sphere list used, NSphG= 41.
|
|---|
| 2647 | Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
|
|---|
| 2648 | Smoothing algorithm: York/Karplus (Gamma=1.0000).
|
|---|
| 2649 | Polarization charges: spherical gaussians, with
|
|---|
| 2650 | point-specific exponents (IZeta= 3).
|
|---|
| 2651 | Self-potential: point-specific (ISelfS= 7).
|
|---|
| 2652 | Self-field : sphere-specific E.n sum rule (ISelfD= 2).
|
|---|
| 2653 | 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
|
|---|
| 2654 | Cavity 1st derivative terms included.
|
|---|
| 2655 | Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593
|
|---|
| 2656 | ------------------------------------------------------------------------------
|
|---|
| 2657 | One-electron integrals computed using PRISM.
|
|---|
| 2658 | NBasis= 455 RedAO= T EigKep= 3.83D-04 NBF= 455
|
|---|
| 2659 | NBsUse= 455 1.00D-06 EigRej= -1.00D+00 NBFU= 455
|
|---|
| 2660 | Initial guess from the checkpoint file: "L6_sob.chk"
|
|---|
| 2661 | B after Tr= 0.000000 -0.000000 0.000000
|
|---|
| 2662 | Rot= 1.000000 0.000008 0.000004 0.000013 Ang= 0.00 deg.
|
|---|
| 2663 | Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
|
|---|
| 2664 | Inv3: Mode=1 IEnd= 30432675.
|
|---|
| 2665 | Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3147.
|
|---|
| 2666 | Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3158 1773.
|
|---|
| 2667 | Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 798.
|
|---|
| 2668 | Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2868 776.
|
|---|
| 2669 | LinEq1: Iter= 0 NonCon= 1 RMS=4.42D-06 Max=1.18D-04 NDo= 1
|
|---|
| 2670 | AX will form 1 AO Fock derivatives at one time.
|
|---|
| 2671 | LinEq1: Iter= 1 NonCon= 1 RMS=4.26D-07 Max=2.19D-05 NDo= 1
|
|---|
| 2672 | LinEq1: Iter= 2 NonCon= 1 RMS=3.79D-07 Max=1.58D-05 NDo= 1
|
|---|
| 2673 | LinEq1: Iter= 3 NonCon= 1 RMS=2.11D-07 Max=9.71D-06 NDo= 1
|
|---|
| 2674 | LinEq1: Iter= 4 NonCon= 1 RMS=1.41D-07 Max=4.00D-06 NDo= 1
|
|---|
| 2675 | LinEq1: Iter= 5 NonCon= 1 RMS=7.73D-08 Max=3.83D-06 NDo= 1
|
|---|
| 2676 | LinEq1: Iter= 6 NonCon= 1 RMS=4.58D-08 Max=2.27D-06 NDo= 1
|
|---|
| 2677 | LinEq1: Iter= 7 NonCon= 1 RMS=2.64D-08 Max=1.16D-06 NDo= 1
|
|---|
| 2678 | LinEq1: Iter= 8 NonCon= 1 RMS=1.35D-08 Max=5.42D-07 NDo= 1
|
|---|
| 2679 | LinEq1: Iter= 9 NonCon= 1 RMS=9.14D-09 Max=2.48D-07 NDo= 1
|
|---|
| 2680 | LinEq1: Iter= 10 NonCon= 1 RMS=6.65D-09 Max=4.29D-07 NDo= 1
|
|---|
| 2681 | LinEq1: Iter= 11 NonCon= 1 RMS=4.14D-09 Max=1.99D-07 NDo= 1
|
|---|
| 2682 | LinEq1: Iter= 12 NonCon= 0 RMS=2.05D-09 Max=6.75D-08 NDo= 1
|
|---|
| 2683 | Linear equations converged to 1.069D-08 1.069D-07 after 12 iterations.
|
|---|
| 2684 | Accept linear search using points 2 and 3.
|
|---|
| 2685 | 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.
|
|---|
| 2686 | Error on total polarization charges = 0.01065
|
|---|
| 2687 | SCF Done: E(UB3LYP) = -1103.14404604 a.u. after 2 cycles
|
|---|
| 2688 | Convg = 0.4532D-07 15 Fock formations.
|
|---|
| 2689 | S**2 = -0.0000 -V/T = 2.0095
|
|---|
| 2690 | <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
|
|---|
| 2691 | <L.S>= 0.000000000000E+00
|
|---|
| 2692 | Annihilation of the first spin contaminant:
|
|---|
| 2693 | S**2 before annihilation -0.0000, after 0.0000
|
|---|
| 2694 | D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
|
|---|
| 2695 | Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
|
|---|
| 2696 | ***** Axes restored to original set *****
|
|---|
| 2697 | -------------------------------------------------------------------
|
|---|
| 2698 | Center Atomic Forces (Hartrees/Bohr)
|
|---|
| 2699 | Number Number X Y Z
|
|---|
| 2700 | -------------------------------------------------------------------
|
|---|
| 2701 | 1 6 -0.000000989 0.000001624 0.000002146
|
|---|
| 2702 | 2 6 -0.000000985 0.000001163 0.000001422
|
|---|
| 2703 | 3 6 -0.000000364 0.000000888 0.000001266
|
|---|
| 2704 | 4 6 0.000000269 0.000001106 0.000001641
|
|---|
| 2705 | 5 6 0.000000168 0.000001586 0.000002354
|
|---|
| 2706 | 6 6 -0.000000417 0.000001827 0.000002546
|
|---|
| 2707 | 7 1 -0.000001396 0.000001773 0.000002266
|
|---|
| 2708 | 8 1 -0.000001303 0.000000986 0.000001165
|
|---|
| 2709 | 9 1 0.000000626 0.000000968 0.000001547
|
|---|
| 2710 | 10 1 0.000000556 0.000001745 0.000002662
|
|---|
| 2711 | 11 1 -0.000000465 0.000002161 0.000003028
|
|---|
| 2712 | 12 7 -0.000000274 0.000000554 0.000000634
|
|---|
| 2713 | 13 7 -0.000000050 0.000000248 0.000000362
|
|---|
| 2714 | 14 8 -0.000000223 0.000000302 0.000000311
|
|---|
| 2715 | 15 6 0.000000264 -0.000000181 -0.000000100
|
|---|
| 2716 | 16 6 0.000000424 -0.000000478 -0.000000596
|
|---|
| 2717 | 17 6 -0.000000482 0.000000434 0.000000513
|
|---|
| 2718 | 18 6 0.000000131 -0.000000218 -0.000000312
|
|---|
| 2719 | 19 6 -0.000000174 0.000000178 0.000000260
|
|---|
| 2720 | 20 6 0.000000306 -0.000000727 -0.000001055
|
|---|
| 2721 | 21 6 0.000000614 -0.000001202 -0.000001631
|
|---|
| 2722 | 22 6 0.000000471 -0.000001196 -0.000001662
|
|---|
| 2723 | 23 6 0.000000155 -0.000000793 -0.000001120
|
|---|
| 2724 | 24 1 0.000000642 -0.000000803 -0.000001014
|
|---|
| 2725 | 25 1 -0.000000085 -0.000000494 -0.000000796
|
|---|
| 2726 | 26 1 0.000000827 -0.000000363 -0.000000331
|
|---|
| 2727 | 27 1 -0.000000127 0.000000254 0.000000357
|
|---|
| 2728 | 28 1 -0.000000959 0.000000382 0.000000327
|
|---|
| 2729 | 29 1 -0.000000430 0.000000775 0.000001019
|
|---|
| 2730 | 30 7 0.000000303 -0.000000519 -0.000000884
|
|---|
| 2731 | 31 7 0.000000105 -0.000000526 -0.000000720
|
|---|
| 2732 | 32 8 0.000000933 -0.000001669 -0.000001969
|
|---|
| 2733 | 33 6 0.000000565 -0.000001590 -0.000002079
|
|---|
| 2734 | 34 6 0.000000415 -0.000001419 -0.000001995
|
|---|
| 2735 | 35 6 0.000000088 -0.000001019 -0.000001458
|
|---|
| 2736 | 36 6 -0.000000009 -0.000000660 -0.000001021
|
|---|
| 2737 | 37 1 -0.000000275 -0.000000369 -0.000000564
|
|---|
| 2738 | 38 1 -0.000000135 -0.000000229 -0.000000300
|
|---|
| 2739 | 39 1 -0.000000046 -0.000000942 -0.000001366
|
|---|
| 2740 | 40 1 0.000000825 -0.000001871 -0.000002530
|
|---|
| 2741 | 41 1 0.000000499 -0.000001687 -0.000002327
|
|---|
| 2742 | -------------------------------------------------------------------
|
|---|
| 2743 | Cartesian Forces: Max 0.000003028 RMS 0.000001113
|
|---|
| 2744 |
|
|---|
| 2745 | GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
|
|---|
| 2746 | Berny optimization.
|
|---|
| 2747 | Using GEDIIS/GDIIS optimizer.
|
|---|
| 2748 | FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
|
|---|
| 2749 | GSVD: received Info= 1 from GESDD.
|
|---|
| 2750 | Internal Forces: Max 0.000000271 RMS 0.000000051
|
|---|
| 2751 | Search for a local minimum.
|
|---|
| 2752 | Step number 2 out of a maximum of 231
|
|---|
| 2753 | All quantities printed in internal units (Hartrees-Bohrs-Radians)
|
|---|
| 2754 | Mixed Optimization -- En-DIIS/RFO-DIIS
|
|---|
| 2755 | Swapping is turned off.
|
|---|
| 2756 | Update second derivatives using D2CorX and points 1 2
|
|---|
| 2757 | DE= -5.04D-08 DEPred=-3.26D-08 R= 1.55D+00
|
|---|
| 2758 | Trust test= 1.55D+00 RLast= 2.61D-03 DXMaxT set to 3.00D-01
|
|---|
| 2759 | ITU= 0 0
|
|---|
| 2760 | Eigenvalues --- 0.00155 0.00212 0.00230 0.00467 0.00521
|
|---|
| 2761 | Eigenvalues --- 0.00943 0.01004 0.01039 0.01316 0.01482
|
|---|
| 2762 | Eigenvalues --- 0.01575 0.01657 0.01712 0.01719 0.01763
|
|---|
| 2763 | Eigenvalues --- 0.01856 0.01874 0.02040 0.02162 0.02190
|
|---|
| 2764 | Eigenvalues --- 0.02297 0.02386 0.02392 0.02480 0.02682
|
|---|
| 2765 | Eigenvalues --- 0.02702 0.02838 0.02841 0.02849 0.02977
|
|---|
| 2766 | Eigenvalues --- 0.02994 0.04240 0.04433 0.05690 0.05756
|
|---|
| 2767 | Eigenvalues --- 0.06122 0.06181 0.08346 0.10721 0.10824
|
|---|
| 2768 | Eigenvalues --- 0.10970 0.11302 0.11358 0.11630 0.12185
|
|---|
| 2769 | Eigenvalues --- 0.12350 0.12409 0.12417 0.12670 0.12927
|
|---|
| 2770 | Eigenvalues --- 0.13407 0.14653 0.15573 0.15764 0.16539
|
|---|
| 2771 | Eigenvalues --- 0.17196 0.17393 0.17698 0.17890 0.18426
|
|---|
| 2772 | Eigenvalues --- 0.18484 0.19251 0.19291 0.19511 0.19766
|
|---|
| 2773 | Eigenvalues --- 0.19950 0.20818 0.21513 0.21691 0.23492
|
|---|
| 2774 | Eigenvalues --- 0.23864 0.24236 0.25281 0.26555 0.28208
|
|---|
| 2775 | Eigenvalues --- 0.29253 0.30754 0.31224 0.32042 0.33378
|
|---|
| 2776 | Eigenvalues --- 0.33538 0.33695 0.34303 0.34478 0.35076
|
|---|
| 2777 | Eigenvalues --- 0.35358 0.35516 0.35801 0.35973 0.36045
|
|---|
| 2778 | Eigenvalues --- 0.36078 0.36148 0.36320 0.36336 0.36430
|
|---|
| 2779 | Eigenvalues --- 0.36452 0.36602 0.36739 0.37664 0.39664
|
|---|
| 2780 | Eigenvalues --- 0.40081 0.41657 0.41749 0.42343 0.43466
|
|---|
| 2781 | Eigenvalues --- 0.43894 0.44994 0.46777 0.46922 0.47207
|
|---|
| 2782 | Eigenvalues --- 0.49791 0.50690 0.51349 0.64388 0.72053
|
|---|
| 2783 | Eigenvalues --- 0.79677 1.24134
|
|---|
| 2784 | En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1
|
|---|
| 2785 | RFO step: Lambda=-1.40578975D-12.
|
|---|
| 2786 | DidBck=F Rises=F RFO-DIIS coefs: 1.00169 -0.00169
|
|---|
| 2787 | Iteration 1 RMS(Cart)= 0.00000657 RMS(Int)= 0.00000000
|
|---|
| 2788 | Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
|
|---|
| 2789 | Variable Old X -DE/DX Delta X Delta X Delta X New X
|
|---|
| 2790 | (Linear) (Quad) (Total)
|
|---|
| 2791 | R1 2.63561 0.00000 0.00000 0.00000 0.00000 2.63561
|
|---|
| 2792 | R2 2.63971 -0.00000 -0.00000 -0.00000 -0.00000 2.63971
|
|---|
| 2793 | R3 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139
|
|---|
| 2794 | R4 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236
|
|---|
| 2795 | R5 2.04716 -0.00000 -0.00000 0.00000 0.00000 2.04716
|
|---|
| 2796 | R6 2.64532 -0.00000 0.00000 -0.00000 -0.00000 2.64532
|
|---|
| 2797 | R7 2.69596 0.00000 0.00000 0.00000 0.00000 2.69596
|
|---|
| 2798 | R8 2.63619 -0.00000 -0.00000 -0.00000 -0.00000 2.63619
|
|---|
| 2799 | R9 2.05003 0.00000 -0.00000 0.00000 0.00000 2.05003
|
|---|
| 2800 | R10 2.63939 -0.00000 -0.00000 0.00000 0.00000 2.63939
|
|---|
| 2801 | R11 2.05139 0.00000 -0.00000 0.00000 0.00000 2.05139
|
|---|
| 2802 | R12 2.05121 0.00000 -0.00000 0.00000 0.00000 2.05121
|
|---|
| 2803 | R13 2.65590 -0.00000 0.00000 0.00000 0.00000 2.65590
|
|---|
| 2804 | R14 2.64495 0.00000 0.00000 -0.00000 -0.00000 2.64495
|
|---|
| 2805 | R15 2.57896 0.00000 -0.00000 0.00000 0.00000 2.57896
|
|---|
| 2806 | R16 2.77088 0.00000 -0.00000 0.00000 0.00000 2.77088
|
|---|
| 2807 | R17 2.34948 0.00000 0.00000 -0.00000 -0.00000 2.34948
|
|---|
| 2808 | R18 2.81501 -0.00000 0.00000 -0.00000 -0.00000 2.81501
|
|---|
| 2809 | R19 2.62496 0.00000 -0.00000 -0.00000 -0.00000 2.62496
|
|---|
| 2810 | R20 2.05989 -0.00000 0.00000 -0.00000 -0.00000 2.05989
|
|---|
| 2811 | R21 2.07077 -0.00000 -0.00000 -0.00000 -0.00000 2.07077
|
|---|
| 2812 | R22 2.06755 0.00000 0.00000 0.00000 0.00000 2.06755
|
|---|
| 2813 | R23 2.05798 -0.00000 0.00000 0.00000 0.00000 2.05798
|
|---|
| 2814 | R24 2.06969 0.00000 -0.00000 0.00000 0.00000 2.06969
|
|---|
| 2815 | R25 2.05803 0.00000 -0.00000 -0.00000 -0.00000 2.05803
|
|---|
| 2816 | R26 2.76490 0.00000 0.00000 0.00000 0.00000 2.76490
|
|---|
| 2817 | R27 2.60596 -0.00000 0.00000 -0.00000 -0.00000 2.60596
|
|---|
| 2818 | R28 2.88873 0.00000 -0.00000 0.00000 0.00000 2.88873
|
|---|
| 2819 | R29 2.43065 -0.00000 -0.00000 -0.00000 -0.00000 2.43065
|
|---|
| 2820 | R30 2.61559 -0.00000 0.00000 -0.00000 -0.00000 2.61559
|
|---|
| 2821 | R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205
|
|---|
| 2822 | R32 2.31499 0.00000 0.00000 0.00000 0.00000 2.31499
|
|---|
| 2823 | R33 2.66997 0.00000 -0.00000 0.00000 0.00000 2.66997
|
|---|
| 2824 | R34 2.63732 -0.00000 0.00000 -0.00000 -0.00000 2.63732
|
|---|
| 2825 | R35 2.62424 -0.00000 -0.00000 0.00000 0.00000 2.62424
|
|---|
| 2826 | R36 2.63718 0.00000 0.00000 -0.00000 -0.00000 2.63718
|
|---|
| 2827 | R37 1.93726 0.00000 0.00000 -0.00000 0.00000 1.93726
|
|---|
| 2828 | R38 2.63412 0.00000 -0.00000 0.00000 0.00000 2.63412
|
|---|
| 2829 | R39 2.05222 -0.00000 -0.00000 -0.00000 -0.00000 2.05222
|
|---|
| 2830 | R40 2.65635 0.00000 0.00000 -0.00000 0.00000 2.65635
|
|---|
| 2831 | R41 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009
|
|---|
| 2832 | R42 2.64086 -0.00000 -0.00000 -0.00000 -0.00000 2.64086
|
|---|
| 2833 | R43 2.05257 -0.00000 -0.00000 -0.00000 -0.00000 2.05257
|
|---|
| 2834 | R44 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020
|
|---|
| 2835 | A1 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153
|
|---|
| 2836 | A2 2.08453 -0.00000 -0.00000 -0.00000 -0.00000 2.08453
|
|---|
| 2837 | A3 2.09704 -0.00000 -0.00000 0.00000 -0.00000 2.09704
|
|---|
| 2838 | A4 2.08421 -0.00000 -0.00000 -0.00000 -0.00000 2.08421
|
|---|
| 2839 | A5 2.11139 0.00000 -0.00000 0.00000 0.00000 2.11139
|
|---|
| 2840 | A6 2.08758 -0.00000 0.00000 -0.00000 -0.00000 2.08758
|
|---|
| 2841 | A7 2.10467 -0.00000 -0.00000 -0.00000 -0.00000 2.10467
|
|---|
| 2842 | A8 2.07074 0.00000 0.00000 0.00000 0.00000 2.07075
|
|---|
| 2843 | A9 2.10768 -0.00000 -0.00000 -0.00000 -0.00000 2.10768
|
|---|
| 2844 | A10 2.08440 0.00000 0.00000 0.00000 0.00000 2.08440
|
|---|
| 2845 | A11 2.09115 0.00000 -0.00000 0.00000 0.00000 2.09115
|
|---|
| 2846 | A12 2.10761 -0.00000 -0.00000 -0.00000 -0.00000 2.10761
|
|---|
| 2847 | A13 2.10050 -0.00000 -0.00000 -0.00000 -0.00000 2.10050
|
|---|
| 2848 | A14 2.08448 -0.00000 -0.00000 0.00000 0.00000 2.08448
|
|---|
| 2849 | A15 2.09811 0.00000 0.00000 0.00000 0.00000 2.09811
|
|---|
| 2850 | A16 2.09078 -0.00000 -0.00000 0.00000 -0.00000 2.09078
|
|---|
| 2851 | A17 2.09646 -0.00000 0.00000 -0.00000 -0.00000 2.09646
|
|---|
| 2852 | A18 2.09595 0.00000 0.00000 0.00000 0.00000 2.09595
|
|---|
| 2853 | A19 2.09383 -0.00000 -0.00000 -0.00000 -0.00000 2.09382
|
|---|
| 2854 | A20 2.16344 0.00000 -0.00000 0.00000 0.00000 2.16344
|
|---|
| 2855 | A21 1.91599 0.00000 -0.00000 0.00000 0.00000 1.91599
|
|---|
| 2856 | A22 1.87417 0.00000 0.00000 -0.00000 -0.00000 1.87417
|
|---|
| 2857 | A23 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405
|
|---|
| 2858 | A24 2.14702 0.00000 -0.00000 -0.00000 -0.00000 2.14702
|
|---|
| 2859 | A25 2.13172 0.00000 0.00000 -0.00000 -0.00000 2.13172
|
|---|
| 2860 | A26 1.92679 -0.00000 -0.00000 -0.00000 -0.00000 1.92679
|
|---|
| 2861 | A27 2.22443 -0.00000 0.00000 0.00000 0.00000 2.22443
|
|---|
| 2862 | A28 1.89332 0.00000 -0.00000 0.00000 0.00000 1.89332
|
|---|
| 2863 | A29 1.94393 -0.00000 0.00000 -0.00000 -0.00000 1.94393
|
|---|
| 2864 | A30 1.94463 0.00000 -0.00000 -0.00000 -0.00000 1.94463
|
|---|
| 2865 | A31 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208
|
|---|
| 2866 | A32 1.90672 -0.00000 -0.00000 0.00000 0.00000 1.90672
|
|---|
| 2867 | A33 1.88228 0.00000 -0.00000 0.00000 0.00000 1.88228
|
|---|
| 2868 | A34 1.88676 0.00000 0.00000 0.00000 0.00000 1.88676
|
|---|
| 2869 | A35 1.94028 -0.00000 0.00000 -0.00000 -0.00000 1.94028
|
|---|
| 2870 | A36 1.90933 0.00000 -0.00000 -0.00000 -0.00000 1.90933
|
|---|
| 2871 | A37 1.91754 -0.00000 -0.00000 0.00000 -0.00000 1.91754
|
|---|
| 2872 | A38 1.89472 -0.00000 0.00000 -0.00000 0.00000 1.89472
|
|---|
| 2873 | A39 1.91446 0.00000 0.00000 0.00000 0.00000 1.91446
|
|---|
| 2874 | A40 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624
|
|---|
| 2875 | A41 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974
|
|---|
| 2876 | A42 2.30700 0.00000 -0.00000 0.00000 -0.00000 2.30700
|
|---|
| 2877 | A43 2.13926 0.00000 0.00000 0.00000 0.00000 2.13927
|
|---|
| 2878 | A44 1.83421 -0.00000 0.00000 -0.00000 -0.00000 1.83421
|
|---|
| 2879 | A45 2.30916 -0.00000 -0.00000 -0.00000 -0.00000 2.30915
|
|---|
| 2880 | A46 2.12809 -0.00000 0.00000 -0.00000 -0.00000 2.12809
|
|---|
| 2881 | A47 1.86442 0.00000 -0.00000 0.00000 0.00000 1.86442
|
|---|
| 2882 | A48 2.29065 0.00000 -0.00000 0.00000 -0.00000 2.29065
|
|---|
| 2883 | A49 1.82526 -0.00000 -0.00000 -0.00000 -0.00000 1.82526
|
|---|
| 2884 | A50 2.19609 -0.00000 0.00000 -0.00000 -0.00000 2.19609
|
|---|
| 2885 | A51 2.26183 0.00000 0.00000 0.00000 0.00000 2.26183
|
|---|
| 2886 | A52 1.87648 0.00000 0.00000 0.00000 0.00000 1.87648
|
|---|
| 2887 | A53 2.29533 0.00000 -0.00000 0.00000 0.00000 2.29533
|
|---|
| 2888 | A54 2.11137 -0.00000 0.00000 -0.00000 -0.00000 2.11137
|
|---|
| 2889 | A55 1.92677 -0.00000 0.00000 -0.00000 0.00000 1.92677
|
|---|
| 2890 | A56 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762
|
|---|
| 2891 | A57 2.24879 -0.00000 -0.00000 -0.00000 -0.00000 2.24879
|
|---|
| 2892 | A58 2.21083 0.00000 -0.00000 0.00000 0.00000 2.21083
|
|---|
| 2893 | A59 1.93172 -0.00000 -0.00000 -0.00000 -0.00000 1.93172
|
|---|
| 2894 | A60 2.11275 -0.00000 -0.00000 -0.00000 -0.00000 2.11275
|
|---|
| 2895 | A61 2.23539 0.00000 0.00000 0.00000 0.00000 2.23539
|
|---|
| 2896 | A62 2.07094 0.00000 -0.00000 0.00000 0.00000 2.07094
|
|---|
| 2897 | A63 2.09429 -0.00000 -0.00000 0.00000 0.00000 2.09429
|
|---|
| 2898 | A64 2.11795 -0.00000 0.00000 -0.00000 -0.00000 2.11795
|
|---|
| 2899 | A65 2.09301 0.00000 -0.00000 0.00000 0.00000 2.09301
|
|---|
| 2900 | A66 2.10016 0.00000 0.00000 -0.00000 -0.00000 2.10016
|
|---|
| 2901 | A67 2.09001 -0.00000 -0.00000 -0.00000 -0.00000 2.09001
|
|---|
| 2902 | A68 2.13199 -0.00000 -0.00000 -0.00000 -0.00000 2.13199
|
|---|
| 2903 | A69 2.07905 0.00000 0.00000 0.00000 0.00000 2.07905
|
|---|
| 2904 | A70 2.07214 -0.00000 0.00000 -0.00000 -0.00000 2.07214
|
|---|
| 2905 | A71 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144
|
|---|
| 2906 | A72 2.11744 -0.00000 -0.00000 -0.00000 -0.00000 2.11744
|
|---|
| 2907 | A73 2.11431 0.00000 -0.00000 0.00000 0.00000 2.11431
|
|---|
| 2908 | D1 -0.01999 0.00000 0.00000 0.00000 0.00000 -0.01999
|
|---|
| 2909 | D2 3.12428 -0.00000 0.00000 -0.00000 -0.00000 3.12428
|
|---|
| 2910 | D3 3.13615 0.00000 0.00000 0.00000 0.00000 3.13615
|
|---|
| 2911 | D4 -0.00277 -0.00000 0.00000 -0.00000 0.00000 -0.00277
|
|---|
| 2912 | D5 0.01183 -0.00000 0.00000 -0.00000 0.00000 0.01183
|
|---|
| 2913 | D6 -3.12861 0.00000 -0.00000 0.00000 0.00000 -3.12861
|
|---|
| 2914 | D7 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877
|
|---|
| 2915 | D8 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166
|
|---|
| 2916 | D9 0.00755 0.00000 -0.00000 0.00000 -0.00000 0.00755
|
|---|
| 2917 | D10 -3.11967 -0.00000 -0.00000 -0.00000 -0.00000 -3.11967
|
|---|
| 2918 | D11 -3.13668 0.00000 -0.00000 0.00000 0.00000 -3.13668
|
|---|
| 2919 | D12 0.01928 -0.00000 -0.00000 -0.00000 -0.00000 0.01928
|
|---|
| 2920 | D13 0.01296 -0.00000 0.00000 -0.00000 -0.00000 0.01296
|
|---|
| 2921 | D14 -3.12187 -0.00000 0.00000 -0.00000 -0.00000 -3.12187
|
|---|
| 2922 | D15 3.13988 0.00000 -0.00000 0.00000 0.00000 3.13988
|
|---|
| 2923 | D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504
|
|---|
| 2924 | D17 -2.54969 0.00000 -0.00000 0.00000 0.00000 -2.54969
|
|---|
| 2925 | D18 1.12902 0.00000 0.00000 0.00000 0.00000 1.12902
|
|---|
| 2926 | D19 0.60630 0.00000 -0.00000 0.00000 -0.00000 0.60630
|
|---|
| 2927 | D20 -1.99817 0.00000 0.00000 0.00000 0.00000 -1.99817
|
|---|
| 2928 | D21 -0.02125 0.00000 0.00000 0.00000 0.00000 -0.02125
|
|---|
| 2929 | D22 3.13437 -0.00000 0.00000 -0.00000 -0.00000 3.13437
|
|---|
| 2930 | D23 3.11352 0.00000 -0.00000 0.00000 0.00000 3.11352
|
|---|
| 2931 | D24 -0.01405 -0.00000 -0.00000 0.00000 0.00000 -0.01405
|
|---|
| 2932 | D25 0.00900 -0.00000 -0.00000 -0.00000 -0.00000 0.00900
|
|---|
| 2933 | D26 -3.13375 -0.00000 -0.00000 -0.00000 -0.00000 -3.13375
|
|---|
| 2934 | D27 3.13646 0.00000 -0.00000 0.00000 0.00000 3.13646
|
|---|
| 2935 | D28 -0.00629 -0.00000 -0.00000 -0.00000 -0.00000 -0.00629
|
|---|
| 2936 | D29 -2.79272 -0.00000 0.00000 0.00000 0.00000 -2.79272
|
|---|
| 2937 | D30 0.98950 -0.00000 0.00000 0.00000 0.00000 0.98950
|
|---|
| 2938 | D31 -0.11903 0.00000 0.00000 0.00000 0.00000 -0.11902
|
|---|
| 2939 | D32 -2.62000 0.00000 -0.00000 0.00000 0.00000 -2.61999
|
|---|
| 2940 | D33 -0.36945 -0.00000 -0.00000 -0.00000 -0.00000 -0.36945
|
|---|
| 2941 | D34 2.74037 -0.00000 -0.00000 -0.00000 -0.00000 2.74037
|
|---|
| 2942 | D35 -3.02056 -0.00000 -0.00000 -0.00000 -0.00000 -3.02056
|
|---|
| 2943 | D36 0.08926 -0.00000 -0.00000 -0.00000 -0.00000 0.08926
|
|---|
| 2944 | D37 -3.01949 -0.00000 0.00000 -0.00000 -0.00000 -3.01949
|
|---|
| 2945 | D38 0.10038 -0.00000 0.00000 -0.00000 -0.00000 0.10037
|
|---|
| 2946 | D39 -0.56519 -0.00000 0.00000 -0.00000 -0.00000 -0.56519
|
|---|
| 2947 | D40 2.55467 -0.00000 0.00000 -0.00000 -0.00000 2.55467
|
|---|
| 2948 | D41 -3.02881 -0.00000 0.00000 0.00000 0.00001 -3.02881
|
|---|
| 2949 | D42 1.14837 0.00000 0.00000 0.00000 0.00001 1.14837
|
|---|
| 2950 | D43 -0.96859 0.00000 0.00000 0.00000 0.00001 -0.96859
|
|---|
| 2951 | D44 0.86087 0.00000 0.00000 0.00001 0.00001 0.86088
|
|---|
| 2952 | D45 -1.24513 0.00000 0.00000 0.00001 0.00001 -1.24512
|
|---|
| 2953 | D46 2.92109 0.00000 0.00000 0.00001 0.00001 2.92110
|
|---|
| 2954 | D47 -2.99120 -0.00000 -0.00000 -0.00001 -0.00001 -2.99121
|
|---|
| 2955 | D48 1.21096 -0.00000 -0.00000 -0.00001 -0.00001 1.21095
|
|---|
| 2956 | D49 -0.89166 -0.00000 -0.00000 -0.00001 -0.00001 -0.89167
|
|---|
| 2957 | D50 0.17605 -0.00000 -0.00000 -0.00000 -0.00001 0.17605
|
|---|
| 2958 | D51 -1.90498 0.00000 -0.00000 -0.00000 -0.00001 -1.90498
|
|---|
| 2959 | D52 2.27559 0.00000 -0.00000 -0.00000 -0.00001 2.27559
|
|---|
| 2960 | D53 -0.04519 0.00000 -0.00000 0.00000 0.00000 -0.04519
|
|---|
| 2961 | D54 3.07703 0.00000 -0.00000 0.00000 0.00000 3.07703
|
|---|
| 2962 | D55 3.07322 -0.00000 -0.00000 -0.00000 -0.00000 3.07322
|
|---|
| 2963 | D56 -0.08775 0.00000 -0.00000 0.00000 0.00000 -0.08774
|
|---|
| 2964 | D57 -0.02789 -0.00000 0.00000 -0.00000 0.00000 -0.02789
|
|---|
| 2965 | D58 3.07750 0.00000 0.00000 0.00000 0.00000 3.07750
|
|---|
| 2966 | D59 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614
|
|---|
| 2967 | D60 -0.04166 -0.00000 0.00000 -0.00000 -0.00000 -0.04166
|
|---|
| 2968 | D61 3.10099 -0.00000 -0.00000 -0.00001 -0.00001 3.10098
|
|---|
| 2969 | D62 -0.06562 -0.00000 0.00000 -0.00000 -0.00000 -0.06562
|
|---|
| 2970 | D63 -3.13907 -0.00000 -0.00000 -0.00000 -0.00000 -3.13907
|
|---|
| 2971 | D64 0.00360 0.00000 -0.00000 0.00000 0.00000 0.00360
|
|---|
| 2972 | D65 0.00943 0.00000 -0.00000 0.00000 0.00000 0.00943
|
|---|
| 2973 | D66 -3.13109 0.00000 -0.00000 0.00000 0.00000 -3.13109
|
|---|
| 2974 | D67 -3.12864 0.00000 0.00000 0.00000 0.00000 -3.12863
|
|---|
| 2975 | D68 0.00417 0.00000 0.00000 0.00000 0.00000 0.00417
|
|---|
| 2976 | D69 -0.01461 -0.00000 0.00000 -0.00000 -0.00000 -0.01461
|
|---|
| 2977 | D70 -3.07540 -0.00000 -0.00000 -0.00000 -0.00000 -3.07540
|
|---|
| 2978 | D71 3.13477 0.00000 0.00000 0.00000 0.00000 3.13477
|
|---|
| 2979 | D72 0.07399 0.00000 -0.00000 0.00000 0.00000 0.07399
|
|---|
| 2980 | D73 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110
|
|---|
| 2981 | D74 3.13775 -0.00000 0.00000 -0.00000 -0.00000 3.13775
|
|---|
| 2982 | D75 3.13936 -0.00000 0.00000 -0.00000 -0.00000 3.13936
|
|---|
| 2983 | D76 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497
|
|---|
| 2984 | D77 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00774
|
|---|
| 2985 | D78 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657
|
|---|
| 2986 | D79 3.13625 -0.00000 0.00000 0.00000 0.00000 3.13625
|
|---|
| 2987 | D80 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263
|
|---|
| 2988 | D81 -3.13711 -0.00000 -0.00000 -0.00000 -0.00000 -3.13712
|
|---|
| 2989 | D82 0.00323 -0.00000 -0.00000 -0.00000 -0.00000 0.00323
|
|---|
| 2990 | D83 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143
|
|---|
| 2991 | D84 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141
|
|---|
| 2992 | D85 0.01447 -0.00000 -0.00000 -0.00000 -0.00000 0.01447
|
|---|
| 2993 | D86 3.06810 0.00000 0.00000 0.00000 0.00000 3.06810
|
|---|
| 2994 | D87 -3.13012 -0.00000 -0.00000 -0.00000 -0.00000 -3.13012
|
|---|
| 2995 | D88 -0.07649 -0.00000 0.00000 -0.00000 -0.00000 -0.07649
|
|---|
| 2996 | D89 0.00171 -0.00000 -0.00000 -0.00000 -0.00000 0.00171
|
|---|
| 2997 | D90 -3.14060 -0.00000 -0.00000 -0.00000 -0.00000 -3.14060
|
|---|
| 2998 | D91 -3.13661 0.00000 -0.00000 0.00000 0.00000 -3.13661
|
|---|
| 2999 | D92 0.00427 0.00000 -0.00000 0.00000 -0.00000 0.00427
|
|---|
| 3000 | D93 0.00057 -0.00000 -0.00000 -0.00000 -0.00000 0.00057
|
|---|
| 3001 | D94 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148
|
|---|
| 3002 | D95 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976
|
|---|
| 3003 | D96 0.00115 -0.00000 -0.00000 -0.00000 -0.00000 0.00115
|
|---|
| 3004 | D97 -0.00146 0.00000 -0.00000 0.00000 0.00000 -0.00146
|
|---|
| 3005 | D98 3.14056 0.00000 -0.00000 0.00000 0.00000 3.14056
|
|---|
| 3006 | D99 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081
|
|---|
| 3007 | D100 -0.00036 0.00000 -0.00000 0.00000 0.00000 -0.00036
|
|---|
| 3008 | D101 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030
|
|---|
| 3009 | D102 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058
|
|---|
| 3010 | D103 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147
|
|---|
| 3011 | D104 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059
|
|---|
| 3012 | Item Value Threshold Converged?
|
|---|
| 3013 | Maximum Force 0.000000 0.000450 YES
|
|---|
| 3014 | RMS Force 0.000000 0.000300 YES
|
|---|
| 3015 | Maximum Displacement 0.000034 0.001800 YES
|
|---|
| 3016 | RMS Displacement 0.000007 0.001200 YES
|
|---|
| 3017 | Predicted change in Energy=-3.143208D-12
|
|---|
| 3018 | Optimization completed.
|
|---|
| 3019 | -- Stationary point found.
|
|---|
| 3020 | ----------------------------
|
|---|
| 3021 | ! Optimized Parameters !
|
|---|
| 3022 | ! (Angstroms and Degrees) !
|
|---|
| 3023 | -------------------------- --------------------------
|
|---|
| 3024 | ! Name Definition Value Derivative Info. !
|
|---|
| 3025 | --------------------------------------------------------------------------------
|
|---|
| 3026 | ! R1 R(1,2) 1.3947 -DE/DX = 0.0 !
|
|---|
| 3027 | ! R2 R(1,6) 1.3969 -DE/DX = 0.0 !
|
|---|
| 3028 | ! R3 R(1,7) 1.0855 -DE/DX = 0.0 !
|
|---|
| 3029 | ! R4 R(2,3) 1.3983 -DE/DX = 0.0 !
|
|---|
| 3030 | ! R5 R(2,8) 1.0833 -DE/DX = 0.0 !
|
|---|
| 3031 | ! R6 R(3,4) 1.3998 -DE/DX = 0.0 !
|
|---|
| 3032 | ! R7 R(3,12) 1.4266 -DE/DX = 0.0 !
|
|---|
| 3033 | ! R8 R(4,5) 1.395 -DE/DX = 0.0 !
|
|---|
| 3034 | ! R9 R(4,9) 1.0848 -DE/DX = 0.0 !
|
|---|
| 3035 | ! R10 R(5,6) 1.3967 -DE/DX = 0.0 !
|
|---|
| 3036 | ! R11 R(5,10) 1.0855 -DE/DX = 0.0 !
|
|---|
| 3037 | ! R12 R(6,11) 1.0855 -DE/DX = 0.0 !
|
|---|
| 3038 | ! R13 R(12,13) 1.4054 -DE/DX = 0.0 !
|
|---|
| 3039 | ! R14 R(12,19) 1.3996 -DE/DX = 0.0 !
|
|---|
| 3040 | ! R15 R(13,15) 1.3647 -DE/DX = 0.0 !
|
|---|
| 3041 | ! R16 R(13,17) 1.4663 -DE/DX = 0.0 !
|
|---|
| 3042 | ! R17 R(14,19) 1.2433 -DE/DX = 0.0 !
|
|---|
| 3043 | ! R18 R(15,16) 1.4896 -DE/DX = 0.0 !
|
|---|
| 3044 | ! R19 R(15,18) 1.3891 -DE/DX = 0.0 !
|
|---|
| 3045 | ! R20 R(16,24) 1.09 -DE/DX = 0.0 !
|
|---|
| 3046 | ! R21 R(16,25) 1.0958 -DE/DX = 0.0 !
|
|---|
| 3047 | ! R22 R(16,26) 1.0941 -DE/DX = 0.0 !
|
|---|
| 3048 | ! R23 R(17,27) 1.089 -DE/DX = 0.0 !
|
|---|
| 3049 | ! R24 R(17,28) 1.0952 -DE/DX = 0.0 !
|
|---|
| 3050 | ! R25 R(17,29) 1.0891 -DE/DX = 0.0 !
|
|---|
| 3051 | ! R26 R(18,19) 1.4631 -DE/DX = 0.0 !
|
|---|
| 3052 | ! R27 R(18,30) 1.379 -DE/DX = 0.0 !
|
|---|
| 3053 | ! R28 R(20,21) 1.5287 -DE/DX = 0.0 !
|
|---|
| 3054 | ! R29 R(20,30) 1.2862 -DE/DX = 0.0 !
|
|---|
| 3055 | ! R30 R(20,31) 1.3841 -DE/DX = 0.0 !
|
|---|
| 3056 | ! R31 R(21,22) 1.4669 -DE/DX = 0.0 !
|
|---|
| 3057 | ! R32 R(21,32) 1.225 -DE/DX = 0.0 !
|
|---|
| 3058 | ! R33 R(22,23) 1.4129 -DE/DX = 0.0 !
|
|---|
| 3059 | ! R34 R(22,33) 1.3956 -DE/DX = 0.0 !
|
|---|
| 3060 | ! R35 R(23,31) 1.3887 -DE/DX = 0.0 !
|
|---|
| 3061 | ! R36 R(23,36) 1.3955 -DE/DX = 0.0 !
|
|---|
| 3062 | ! R37 R(31,38) 1.0252 -DE/DX = 0.0 !
|
|---|
| 3063 | ! R38 R(33,34) 1.3939 -DE/DX = 0.0 !
|
|---|
| 3064 | ! R39 R(33,40) 1.086 -DE/DX = 0.0 !
|
|---|
| 3065 | ! R40 R(34,35) 1.4057 -DE/DX = 0.0 !
|
|---|
| 3066 | ! R41 R(34,41) 1.0849 -DE/DX = 0.0 !
|
|---|
| 3067 | ! R42 R(35,36) 1.3975 -DE/DX = 0.0 !
|
|---|
| 3068 | ! R43 R(35,39) 1.0862 -DE/DX = 0.0 !
|
|---|
| 3069 | ! R44 R(36,37) 1.0849 -DE/DX = 0.0 !
|
|---|
| 3070 | ! A1 A(2,1,6) 120.4085 -DE/DX = 0.0 !
|
|---|
| 3071 | ! A2 A(2,1,7) 119.4349 -DE/DX = 0.0 !
|
|---|
| 3072 | ! A3 A(6,1,7) 120.1513 -DE/DX = 0.0 !
|
|---|
| 3073 | ! A4 A(1,2,3) 119.4166 -DE/DX = 0.0 !
|
|---|
| 3074 | ! A5 A(1,2,8) 120.9736 -DE/DX = 0.0 !
|
|---|
| 3075 | ! A6 A(3,2,8) 119.6096 -DE/DX = 0.0 !
|
|---|
| 3076 | ! A7 A(2,3,4) 120.5886 -DE/DX = 0.0 !
|
|---|
| 3077 | ! A8 A(2,3,12) 118.6449 -DE/DX = 0.0 !
|
|---|
| 3078 | ! A9 A(4,3,12) 120.7613 -DE/DX = 0.0 !
|
|---|
| 3079 | ! A10 A(3,4,5) 119.4274 -DE/DX = 0.0 !
|
|---|
| 3080 | ! A11 A(3,4,9) 119.8143 -DE/DX = 0.0 !
|
|---|
| 3081 | ! A12 A(5,4,9) 120.7572 -DE/DX = 0.0 !
|
|---|
| 3082 | ! A13 A(4,5,6) 120.3499 -DE/DX = 0.0 !
|
|---|
| 3083 | ! A14 A(4,5,10) 119.4321 -DE/DX = 0.0 !
|
|---|
| 3084 | ! A15 A(6,5,10) 120.2131 -DE/DX = 0.0 !
|
|---|
| 3085 | ! A16 A(1,6,5) 119.7929 -DE/DX = 0.0 !
|
|---|
| 3086 | ! A17 A(1,6,11) 120.1181 -DE/DX = 0.0 !
|
|---|
| 3087 | ! A18 A(5,6,11) 120.089 -DE/DX = 0.0 !
|
|---|
| 3088 | ! A19 A(3,12,13) 119.9674 -DE/DX = 0.0 !
|
|---|
| 3089 | ! A20 A(3,12,19) 123.9562 -DE/DX = 0.0 !
|
|---|
| 3090 | ! A21 A(13,12,19) 109.7784 -DE/DX = 0.0 !
|
|---|
| 3091 | ! A22 A(12,13,15) 107.3818 -DE/DX = 0.0 !
|
|---|
| 3092 | ! A23 A(12,13,17) 117.1152 -DE/DX = 0.0 !
|
|---|
| 3093 | ! A24 A(15,13,17) 123.0153 -DE/DX = 0.0 !
|
|---|
| 3094 | ! A25 A(13,15,16) 122.1387 -DE/DX = 0.0 !
|
|---|
| 3095 | ! A26 A(13,15,18) 110.3972 -DE/DX = 0.0 !
|
|---|
| 3096 | ! A27 A(16,15,18) 127.4506 -DE/DX = 0.0 !
|
|---|
| 3097 | ! A28 A(15,16,24) 108.4794 -DE/DX = 0.0 !
|
|---|
| 3098 | ! A29 A(15,16,25) 111.3789 -DE/DX = 0.0 !
|
|---|
| 3099 | ! A30 A(15,16,26) 111.4191 -DE/DX = 0.0 !
|
|---|
| 3100 | ! A31 A(24,16,25) 108.408 -DE/DX = 0.0 !
|
|---|
| 3101 | ! A32 A(24,16,26) 109.2472 -DE/DX = 0.0 !
|
|---|
| 3102 | ! A33 A(25,16,26) 107.8468 -DE/DX = 0.0 !
|
|---|
| 3103 | ! A34 A(13,17,27) 108.1033 -DE/DX = 0.0 !
|
|---|
| 3104 | ! A35 A(13,17,28) 111.1697 -DE/DX = 0.0 !
|
|---|
| 3105 | ! A36 A(13,17,29) 109.3967 -DE/DX = 0.0 !
|
|---|
| 3106 | ! A37 A(27,17,28) 109.8672 -DE/DX = 0.0 !
|
|---|
| 3107 | ! A38 A(27,17,29) 108.5595 -DE/DX = 0.0 !
|
|---|
| 3108 | ! A39 A(28,17,29) 109.6903 -DE/DX = 0.0 !
|
|---|
| 3109 | ! A40 A(15,18,19) 106.9274 -DE/DX = 0.0 !
|
|---|
| 3110 | ! A41 A(15,18,30) 120.8792 -DE/DX = 0.0 !
|
|---|
| 3111 | ! A42 A(19,18,30) 132.1815 -DE/DX = 0.0 !
|
|---|
| 3112 | ! A43 A(12,19,14) 122.5708 -DE/DX = 0.0 !
|
|---|
| 3113 | ! A44 A(12,19,18) 105.0925 -DE/DX = 0.0 !
|
|---|
| 3114 | ! A45 A(14,19,18) 132.3048 -DE/DX = 0.0 !
|
|---|
| 3115 | ! A46 A(21,20,30) 121.9304 -DE/DX = 0.0 !
|
|---|
| 3116 | ! A47 A(21,20,31) 106.8234 -DE/DX = 0.0 !
|
|---|
| 3117 | ! A48 A(30,20,31) 131.2447 -DE/DX = 0.0 !
|
|---|
| 3118 | ! A49 A(20,21,22) 104.5799 -DE/DX = 0.0 !
|
|---|
| 3119 | ! A50 A(20,21,32) 125.8267 -DE/DX = 0.0 !
|
|---|
| 3120 | ! A51 A(22,21,32) 129.5934 -DE/DX = 0.0 !
|
|---|
| 3121 | ! A52 A(21,22,23) 107.5142 -DE/DX = 0.0 !
|
|---|
| 3122 | ! A53 A(21,22,33) 131.5128 -DE/DX = 0.0 !
|
|---|
| 3123 | ! A54 A(23,22,33) 120.9728 -DE/DX = 0.0 !
|
|---|
| 3124 | ! A55 A(22,23,31) 110.396 -DE/DX = 0.0 !
|
|---|
| 3125 | ! A56 A(22,23,36) 120.7578 -DE/DX = 0.0 !
|
|---|
| 3126 | ! A57 A(31,23,36) 128.846 -DE/DX = 0.0 !
|
|---|
| 3127 | ! A58 A(18,30,20) 126.6712 -DE/DX = 0.0 !
|
|---|
| 3128 | ! A59 A(20,31,23) 110.6797 -DE/DX = 0.0 !
|
|---|
| 3129 | ! A60 A(20,31,38) 121.0514 -DE/DX = 0.0 !
|
|---|
| 3130 | ! A61 A(23,31,38) 128.0783 -DE/DX = 0.0 !
|
|---|
| 3131 | ! A62 A(22,33,34) 118.656 -DE/DX = 0.0 !
|
|---|
| 3132 | ! A63 A(22,33,40) 119.9941 -DE/DX = 0.0 !
|
|---|
| 3133 | ! A64 A(34,33,40) 121.3499 -DE/DX = 0.0 !
|
|---|
| 3134 | ! A65 A(33,34,35) 119.9206 -DE/DX = 0.0 !
|
|---|
| 3135 | ! A66 A(33,34,41) 120.3305 -DE/DX = 0.0 !
|
|---|
| 3136 | ! A67 A(35,34,41) 119.7489 -DE/DX = 0.0 !
|
|---|
| 3137 | ! A68 A(34,35,36) 122.1539 -DE/DX = 0.0 !
|
|---|
| 3138 | ! A69 A(34,35,39) 119.121 -DE/DX = 0.0 !
|
|---|
| 3139 | ! A70 A(36,35,39) 118.7251 -DE/DX = 0.0 !
|
|---|
| 3140 | ! A71 A(23,36,35) 117.5387 -DE/DX = 0.0 !
|
|---|
| 3141 | ! A72 A(23,36,37) 121.3203 -DE/DX = 0.0 !
|
|---|
| 3142 | ! A73 A(35,36,37) 121.141 -DE/DX = 0.0 !
|
|---|
| 3143 | ! D1 D(6,1,2,3) -1.1452 -DE/DX = 0.0 !
|
|---|
| 3144 | ! D2 D(6,1,2,8) 179.0082 -DE/DX = 0.0 !
|
|---|
| 3145 | ! D3 D(7,1,2,3) 179.688 -DE/DX = 0.0 !
|
|---|
| 3146 | ! D4 D(7,1,2,8) -0.1586 -DE/DX = 0.0 !
|
|---|
| 3147 | ! D5 D(2,1,6,5) 0.6777 -DE/DX = 0.0 !
|
|---|
| 3148 | ! D6 D(2,1,6,11) -179.2559 -DE/DX = 0.0 !
|
|---|
| 3149 | ! D7 D(7,1,6,5) 179.8385 -DE/DX = 0.0 !
|
|---|
| 3150 | ! D8 D(7,1,6,11) -0.0951 -DE/DX = 0.0 !
|
|---|
| 3151 | ! D9 D(1,2,3,4) 0.4325 -DE/DX = 0.0 !
|
|---|
| 3152 | ! D10 D(1,2,3,12) -178.7439 -DE/DX = 0.0 !
|
|---|
| 3153 | ! D11 D(8,2,3,4) -179.7188 -DE/DX = 0.0 !
|
|---|
| 3154 | ! D12 D(8,2,3,12) 1.1049 -DE/DX = 0.0 !
|
|---|
| 3155 | ! D13 D(2,3,4,5) 0.7428 -DE/DX = 0.0 !
|
|---|
| 3156 | ! D14 D(2,3,4,9) -178.8699 -DE/DX = 0.0 !
|
|---|
| 3157 | ! D15 D(12,3,4,5) 179.9016 -DE/DX = 0.0 !
|
|---|
| 3158 | ! D16 D(12,3,4,9) 0.2889 -DE/DX = 0.0 !
|
|---|
| 3159 | ! D17 D(2,3,12,13) -146.0868 -DE/DX = 0.0 !
|
|---|
| 3160 | ! D18 D(2,3,12,19) 64.6881 -DE/DX = 0.0 !
|
|---|
| 3161 | ! D19 D(4,3,12,13) 34.7383 -DE/DX = 0.0 !
|
|---|
| 3162 | ! D20 D(4,3,12,19) -114.4868 -DE/DX = 0.0 !
|
|---|
| 3163 | ! D21 D(3,4,5,6) -1.2173 -DE/DX = 0.0 !
|
|---|
| 3164 | ! D22 D(3,4,5,10) 179.5863 -DE/DX = 0.0 !
|
|---|
| 3165 | ! D23 D(9,4,5,6) 178.3917 -DE/DX = 0.0 !
|
|---|
| 3166 | ! D24 D(9,4,5,10) -0.8047 -DE/DX = 0.0 !
|
|---|
| 3167 | ! D25 D(4,5,6,1) 0.5157 -DE/DX = 0.0 !
|
|---|
| 3168 | ! D26 D(4,5,6,11) -179.5507 -DE/DX = 0.0 !
|
|---|
| 3169 | ! D27 D(10,5,6,1) 179.7058 -DE/DX = 0.0 !
|
|---|
| 3170 | ! D28 D(10,5,6,11) -0.3606 -DE/DX = 0.0 !
|
|---|
| 3171 | ! D29 D(3,12,13,15) -160.0109 -DE/DX = 0.0 !
|
|---|
| 3172 | ! D30 D(3,12,13,17) 56.6941 -DE/DX = 0.0 !
|
|---|
| 3173 | ! D31 D(19,12,13,15) -6.8197 -DE/DX = 0.0 !
|
|---|
| 3174 | ! D32 D(19,12,13,17) -150.1148 -DE/DX = 0.0 !
|
|---|
| 3175 | ! D33 D(3,12,19,14) -21.1678 -DE/DX = 0.0 !
|
|---|
| 3176 | ! D34 D(3,12,19,18) 157.0118 -DE/DX = 0.0 !
|
|---|
| 3177 | ! D35 D(13,12,19,14) -173.0654 -DE/DX = 0.0 !
|
|---|
| 3178 | ! D36 D(13,12,19,18) 5.1142 -DE/DX = 0.0 !
|
|---|
| 3179 | ! D37 D(12,13,15,16) -173.0038 -DE/DX = 0.0 !
|
|---|
| 3180 | ! D38 D(12,13,15,18) 5.7511 -DE/DX = 0.0 !
|
|---|
| 3181 | ! D39 D(17,13,15,16) -32.383 -DE/DX = 0.0 !
|
|---|
| 3182 | ! D40 D(17,13,15,18) 146.3719 -DE/DX = 0.0 !
|
|---|
| 3183 | ! D41 D(12,13,17,27) -173.5383 -DE/DX = 0.0 !
|
|---|
| 3184 | ! D42 D(12,13,17,28) 65.7966 -DE/DX = 0.0 !
|
|---|
| 3185 | ! D43 D(12,13,17,29) -55.4963 -DE/DX = 0.0 !
|
|---|
| 3186 | ! D44 D(15,13,17,27) 49.3243 -DE/DX = 0.0 !
|
|---|
| 3187 | ! D45 D(15,13,17,28) -71.3408 -DE/DX = 0.0 !
|
|---|
| 3188 | ! D46 D(15,13,17,29) 167.3663 -DE/DX = 0.0 !
|
|---|
| 3189 | ! D47 D(13,15,16,24) -171.3832 -DE/DX = 0.0 !
|
|---|
| 3190 | ! D48 D(13,15,16,25) 69.3826 -DE/DX = 0.0 !
|
|---|
| 3191 | ! D49 D(13,15,16,26) -51.0884 -DE/DX = 0.0 !
|
|---|
| 3192 | ! D50 D(18,15,16,24) 10.0869 -DE/DX = 0.0 !
|
|---|
| 3193 | ! D51 D(18,15,16,25) -109.1472 -DE/DX = 0.0 !
|
|---|
| 3194 | ! D52 D(18,15,16,26) 130.3817 -DE/DX = 0.0 !
|
|---|
| 3195 | ! D53 D(13,15,18,19) -2.5894 -DE/DX = 0.0 !
|
|---|
| 3196 | ! D54 D(13,15,18,30) 176.3007 -DE/DX = 0.0 !
|
|---|
| 3197 | ! D55 D(16,15,18,19) 176.0825 -DE/DX = 0.0 !
|
|---|
| 3198 | ! D56 D(16,15,18,30) -5.0275 -DE/DX = 0.0 !
|
|---|
| 3199 | ! D57 D(15,18,19,12) -1.5981 -DE/DX = 0.0 !
|
|---|
| 3200 | ! D58 D(15,18,19,14) 176.3275 -DE/DX = 0.0 !
|
|---|
| 3201 | ! D59 D(30,18,19,12) 179.6876 -DE/DX = 0.0 !
|
|---|
| 3202 | ! D60 D(30,18,19,14) -2.3869 -DE/DX = 0.0 !
|
|---|
| 3203 | ! D61 D(15,18,30,20) 177.6735 -DE/DX = 0.0 !
|
|---|
| 3204 | ! D62 D(19,18,30,20) -3.7595 -DE/DX = 0.0 !
|
|---|
| 3205 | ! D63 D(30,20,21,22) -179.8553 -DE/DX = 0.0 !
|
|---|
| 3206 | ! D64 D(30,20,21,32) 0.2063 -DE/DX = 0.0 !
|
|---|
| 3207 | ! D65 D(31,20,21,22) 0.5402 -DE/DX = 0.0 !
|
|---|
| 3208 | ! D66 D(31,20,21,32) -179.3982 -DE/DX = 0.0 !
|
|---|
| 3209 | ! D67 D(21,20,30,18) -179.2576 -DE/DX = 0.0 !
|
|---|
| 3210 | ! D68 D(31,20,30,18) 0.2389 -DE/DX = 0.0 !
|
|---|
| 3211 | ! D69 D(21,20,31,23) -0.8373 -DE/DX = 0.0 !
|
|---|
| 3212 | ! D70 D(21,20,31,38) -176.2073 -DE/DX = 0.0 !
|
|---|
| 3213 | ! D71 D(30,20,31,23) 179.6091 -DE/DX = 0.0 !
|
|---|
| 3214 | ! D72 D(30,20,31,38) 4.2391 -DE/DX = 0.0 !
|
|---|
| 3215 | ! D73 D(20,21,22,23) -0.0628 -DE/DX = 0.0 !
|
|---|
| 3216 | ! D74 D(20,21,22,33) 179.78 -DE/DX = 0.0 !
|
|---|
| 3217 | ! D75 D(32,21,22,23) 179.8723 -DE/DX = 0.0 !
|
|---|
| 3218 | ! D76 D(32,21,22,33) -0.2848 -DE/DX = 0.0 !
|
|---|
| 3219 | ! D77 D(21,22,23,31) -0.4436 -DE/DX = 0.0 !
|
|---|
| 3220 | ! D78 D(21,22,23,36) 179.7123 -DE/DX = 0.0 !
|
|---|
| 3221 | ! D79 D(33,22,23,31) 179.6936 -DE/DX = 0.0 !
|
|---|
| 3222 | ! D80 D(33,22,23,36) -0.1505 -DE/DX = 0.0 !
|
|---|
| 3223 | ! D81 D(21,22,33,34) -179.7434 -DE/DX = 0.0 !
|
|---|
| 3224 | ! D82 D(21,22,33,40) 0.1853 -DE/DX = 0.0 !
|
|---|
| 3225 | ! D83 D(23,22,33,34) 0.0818 -DE/DX = 0.0 !
|
|---|
| 3226 | ! D84 D(23,22,33,40) -179.9895 -DE/DX = 0.0 !
|
|---|
| 3227 | ! D85 D(22,23,31,20) 0.8293 -DE/DX = 0.0 !
|
|---|
| 3228 | ! D86 D(22,23,31,38) 175.7893 -DE/DX = 0.0 !
|
|---|
| 3229 | ! D87 D(36,23,31,20) -179.3427 -DE/DX = 0.0 !
|
|---|
| 3230 | ! D88 D(36,23,31,38) -4.3827 -DE/DX = 0.0 !
|
|---|
| 3231 | ! D89 D(22,23,36,35) 0.0982 -DE/DX = 0.0 !
|
|---|
| 3232 | ! D90 D(22,23,36,37) -179.9431 -DE/DX = 0.0 !
|
|---|
| 3233 | ! D91 D(31,23,36,35) -179.7143 -DE/DX = 0.0 !
|
|---|
| 3234 | ! D92 D(31,23,36,37) 0.2445 -DE/DX = 0.0 !
|
|---|
| 3235 | ! D93 D(22,33,34,35) 0.0325 -DE/DX = 0.0 !
|
|---|
| 3236 | ! D94 D(22,33,34,41) 179.9934 -DE/DX = 0.0 !
|
|---|
| 3237 | ! D95 D(40,33,34,35) -179.8952 -DE/DX = 0.0 !
|
|---|
| 3238 | ! D96 D(40,33,34,41) 0.0657 -DE/DX = 0.0 !
|
|---|
| 3239 | ! D97 D(33,34,35,36) -0.0836 -DE/DX = 0.0 !
|
|---|
| 3240 | ! D98 D(33,34,35,39) 179.9407 -DE/DX = 0.0 !
|
|---|
| 3241 | ! D99 D(41,34,35,36) 179.9553 -DE/DX = 0.0 !
|
|---|
| 3242 | ! D100 D(41,34,35,39) -0.0204 -DE/DX = 0.0 !
|
|---|
| 3243 | ! D101 D(34,35,36,23) 0.017 -DE/DX = 0.0 !
|
|---|
| 3244 | ! D102 D(34,35,36,37) -179.9418 -DE/DX = 0.0 !
|
|---|
| 3245 | ! D103 D(39,35,36,23) 179.9928 -DE/DX = 0.0 !
|
|---|
| 3246 | ! D104 D(39,35,36,37) 0.034 -DE/DX = 0.0 !
|
|---|
| 3247 | --------------------------------------------------------------------------------
|
|---|
| 3248 | GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
|
|---|
| 3249 |
|
|---|
| 3250 | Input orientation:
|
|---|
| 3251 | ---------------------------------------------------------------------
|
|---|
| 3252 | Center Atomic Atomic Coordinates (Angstroms)
|
|---|
| 3253 | Number Number Type X Y Z
|
|---|
| 3254 | ---------------------------------------------------------------------
|
|---|
| 3255 | 1 6 0 0.378261 -3.283265 -0.747458
|
|---|
| 3256 | 2 6 0 1.724651 -3.536844 -0.486424
|
|---|
| 3257 | 3 6 0 2.161259 -3.632069 0.838525
|
|---|
| 3258 | 4 6 0 1.258730 -3.484276 1.898319
|
|---|
| 3259 | 5 6 0 -0.089655 -3.255480 1.623434
|
|---|
| 3260 | 6 6 0 -0.532561 -3.149070 0.303093
|
|---|
| 3261 | 7 1 0 0.039919 -3.204217 -1.775898
|
|---|
| 3262 | 8 1 0 2.435942 -3.658369 -1.294424
|
|---|
| 3263 | 9 1 0 1.614253 -3.542238 2.921599
|
|---|
| 3264 | 10 1 0 -0.790745 -3.147591 2.445170
|
|---|
| 3265 | 11 1 0 -1.581484 -2.963748 0.094228
|
|---|
| 3266 | 12 7 0 3.546670 -3.864866 1.087015
|
|---|
| 3267 | 13 7 0 3.941431 -4.637931 2.192367
|
|---|
| 3268 | 14 8 0 4.416830 -2.078698 -0.109151
|
|---|
| 3269 | 15 6 0 5.246438 -4.337179 2.455023
|
|---|
| 3270 | 16 6 0 6.042874 -5.082888 3.469237
|
|---|
| 3271 | 17 6 0 3.400906 -5.997866 2.284034
|
|---|
| 3272 | 18 6 0 5.677705 -3.299060 1.639040
|
|---|
| 3273 | 19 6 0 4.563274 -2.962800 0.752640
|
|---|
| 3274 | 20 6 0 7.470616 -1.842007 1.058340
|
|---|
| 3275 | 21 6 0 8.897007 -1.346707 1.296783
|
|---|
| 3276 | 22 6 0 9.099974 -0.304367 0.284783
|
|---|
| 3277 | 23 6 0 7.908719 -0.205317 -0.468444
|
|---|
| 3278 | 24 1 0 6.993517 -4.568082 3.608701
|
|---|
| 3279 | 25 1 0 6.249263 -6.107620 3.140430
|
|---|
| 3280 | 26 1 0 5.518299 -5.137557 4.427822
|
|---|
| 3281 | 27 1 0 3.703921 -6.418613 3.241718
|
|---|
| 3282 | 28 1 0 3.771349 -6.626608 1.467336
|
|---|
| 3283 | 29 1 0 2.313065 -5.957636 2.251724
|
|---|
| 3284 | 30 7 0 6.943767 -2.770013 1.776432
|
|---|
| 3285 | 31 7 0 6.969002 -1.119348 -0.010259
|
|---|
| 3286 | 32 8 0 9.665532 -1.760655 2.156280
|
|---|
| 3287 | 33 6 0 10.196540 0.512387 0.005162
|
|---|
| 3288 | 34 6 0 10.095194 1.434452 -1.035281
|
|---|
| 3289 | 35 6 0 8.904684 1.526631 -1.776982
|
|---|
| 3290 | 36 6 0 7.797965 0.715878 -1.510871
|
|---|
| 3291 | 37 1 0 6.887315 0.800299 -2.094516
|
|---|
| 3292 | 38 1 0 5.999001 -1.237954 -0.320044
|
|---|
| 3293 | 39 1 0 8.839558 2.250355 -2.584298
|
|---|
| 3294 | 40 1 0 11.104491 0.422704 0.594191
|
|---|
| 3295 | 41 1 0 10.930953 2.082905 -1.275972
|
|---|
| 3296 | ---------------------------------------------------------------------
|
|---|
| 3297 | Distance matrix (angstroms):
|
|---|
| 3298 | 1 2 3 4 5
|
|---|
| 3299 | 1 C 0.000000
|
|---|
| 3300 | 2 C 1.394707 0.000000
|
|---|
| 3301 | 3 C 2.411657 1.398279 0.000000
|
|---|
| 3302 | 4 C 2.795670 2.430401 1.399845 0.000000
|
|---|
| 3303 | 5 C 2.416784 2.796851 2.413403 1.395010 0.000000
|
|---|
| 3304 | 6 C 1.396876 2.422543 2.788663 2.421948 1.396706
|
|---|
| 3305 | 7 H 1.085547 2.147488 3.393869 3.881212 3.402187
|
|---|
| 3306 | 8 H 2.161927 1.083313 2.150724 3.407308 3.880059
|
|---|
| 3307 | 9 H 3.880300 3.409816 2.155571 1.084831 2.161196
|
|---|
| 3308 | 10 H 3.402625 3.882394 3.395638 2.147732 1.085550
|
|---|
| 3309 | 11 H 2.156646 3.405308 3.874113 3.404777 2.156184
|
|---|
| 3310 | 12 N 3.707070 2.429623 1.426642 2.457180 3.725850
|
|---|
| 3311 | 13 N 4.813925 3.647250 2.452276 2.935007 4.299362
|
|---|
| 3312 | 14 O 4.262448 3.084859 2.898043 3.997397 4.969415
|
|---|
| 3313 | 15 C 5.921635 4.657857 3.553671 4.115723 5.507767
|
|---|
| 3314 | 16 C 7.287456 6.056779 4.908408 5.283122 6.659905
|
|---|
| 3315 | 17 C 5.069062 4.067173 3.036975 3.325031 4.487883
|
|---|
| 3316 | 18 C 5.812033 4.494527 3.621755 4.430448 5.767546
|
|---|
| 3317 | 19 C 4.457278 3.150014 2.494990 3.536174 4.742752
|
|---|
| 3318 | 20 C 7.459198 6.186669 5.607308 6.479979 7.712000
|
|---|
| 3319 | 21 C 8.972080 7.708387 7.127635 7.954516 9.192944
|
|---|
| 3320 | 22 C 9.274030 8.089441 7.715309 8.613967 9.744247
|
|---|
| 3321 | 23 C 8.139989 7.024393 6.817924 7.783026 8.812119
|
|---|
| 3322 | 24 H 8.024244 6.752367 5.648072 6.081761 7.472318
|
|---|
| 3323 | 25 H 7.586918 6.343112 5.304611 5.773230 7.114623
|
|---|
| 3324 | 26 H 7.526083 6.411230 5.139968 5.222610 6.546446
|
|---|
| 3325 | 27 H 6.066626 5.110885 3.989984 4.048952 5.197641
|
|---|
| 3326 | 28 H 5.253218 4.189606 3.457609 4.046387 5.127984
|
|---|
| 3327 | 29 H 4.459913 3.701881 2.725516 2.711831 3.670076
|
|---|
| 3328 | 30 N 7.052611 5.740010 4.949262 5.731027 7.051817
|
|---|
| 3329 | 31 N 6.975950 5.794328 5.490774 6.468598 7.553586
|
|---|
| 3330 | 32 O 9.849033 8.555485 7.845558 8.585554 9.883426
|
|---|
| 3331 | 33 C 10.553294 9.402703 9.079468 9.972051 11.073456
|
|---|
| 3332 | 34 C 10.805484 9.750949 9.598338 10.530099 11.523688
|
|---|
| 3333 | 35 C 9.843521 8.880157 8.884078 9.852798 10.739160
|
|---|
| 3334 | 36 C 8.463330 7.484670 7.496450 8.486782 9.370705
|
|---|
| 3335 | 37 H 7.801144 6.931801 7.112258 8.122886 8.885415
|
|---|
| 3336 | 38 H 5.996557 4.856196 4.669296 5.695372 6.702182
|
|---|
| 3337 | 39 H 10.275626 9.408222 9.535109 10.509462 11.302658
|
|---|
| 3338 | 40 H 11.427434 10.238513 9.822539 10.672593 11.827818
|
|---|
| 3339 | 41 H 11.850503 10.814849 10.678931 11.602652 12.584066
|
|---|
| 3340 | 6 7 8 9 10
|
|---|
| 3341 | 6 C 0.000000
|
|---|
| 3342 | 7 H 2.157077 0.000000
|
|---|
| 3343 | 8 H 3.409319 2.485759 0.000000
|
|---|
| 3344 | 9 H 3.408807 4.965810 4.296919 0.000000
|
|---|
| 3345 | 10 H 2.157581 4.302398 4.965579 2.483294 0.000000
|
|---|
| 3346 | 11 H 1.085453 2.486794 4.307036 4.305974 2.487166
|
|---|
| 3347 | 12 N 4.215095 4.574935 2.635832 2.684031 4.601331
|
|---|
| 3348 | 13 N 5.079632 5.746691 3.922212 2.673590 4.967748
|
|---|
| 3349 | 14 O 5.080563 4.816865 2.797168 4.379708 5.897960
|
|---|
| 3350 | 15 C 6.280066 6.803832 4.734767 3.747318 6.153275
|
|---|
| 3351 | 16 C 7.549866 8.190013 6.142612 4.720826 7.175824
|
|---|
| 3352 | 17 C 5.245181 5.965212 4.382894 3.103019 5.071487
|
|---|
| 3353 | 18 C 6.354105 6.592073 4.386723 4.267990 6.520249
|
|---|
| 3354 | 19 C 5.119016 5.187729 3.033122 3.706327 5.618214
|
|---|
| 3355 | 20 C 8.144302 8.068691 5.846589 6.376481 8.478086
|
|---|
| 3356 | 21 C 9.651564 9.557182 7.335087 7.778104 9.920410
|
|---|
| 3357 | 22 C 10.043824 9.733454 7.625782 8.571618 10.515585
|
|---|
| 3358 | 23 C 8.973080 8.521787 6.523580 7.889724 9.634667
|
|---|
| 3359 | 24 H 8.341612 8.899806 6.755716 5.519144 7.997896
|
|---|
| 3360 | 25 H 7.924432 8.435400 6.340991 5.302112 7.668564
|
|---|
| 3361 | 26 H 7.588173 8.499211 6.665810 4.478317 6.906151
|
|---|
| 3362 | 27 H 6.105179 6.995264 5.459240 3.569695 5.615702
|
|---|
| 3363 | 28 H 5.654412 6.012894 4.268614 4.035007 5.820002
|
|---|
| 3364 | 29 H 4.447785 5.382401 4.228107 2.602156 4.191350
|
|---|
| 3365 | 30 N 7.629541 7.776290 5.526284 5.505584 7.772545
|
|---|
| 3366 | 31 N 7.777623 7.448245 5.352041 6.568069 8.387883
|
|---|
| 3367 | 32 O 10.457682 10.497539 8.232597 8.281477 10.551815
|
|---|
| 3368 | 33 C 11.340575 10.960942 8.905672 9.929816 11.835097
|
|---|
| 3369 | 34 C 11.651141 11.098392 9.201528 10.599561 12.313096
|
|---|
| 3370 | 35 C 10.735478 10.048133 8.304319 10.045919 11.561845
|
|---|
| 3371 | 36 C 9.360874 8.696244 6.923307 8.718753 10.214823
|
|---|
| 3372 | 37 H 8.740744 7.938796 6.350952 8.474917 9.754342
|
|---|
| 3373 | 38 H 6.833883 6.441766 4.416244 5.919796 7.575868
|
|---|
| 3374 | 39 H 11.194974 10.384580 8.808127 10.773768 12.131616
|
|---|
| 3375 | 40 H 12.176341 11.882618 9.765539 10.545246 12.556662
|
|---|
| 3376 | 41 H 12.699574 12.116856 10.253184 11.664594 13.364251
|
|---|
| 3377 | 11 12 13 14 15
|
|---|
| 3378 | 11 H 0.000000
|
|---|
| 3379 | 12 N 5.300528 0.000000
|
|---|
| 3380 | 13 N 6.140656 1.405442 0.000000
|
|---|
| 3381 | 14 O 6.066667 2.319135 3.474573 0.000000
|
|---|
| 3382 | 15 C 7.353922 2.232428 1.364728 3.516244 0.000000
|
|---|
| 3383 | 16 C 8.603039 3.659180 2.498890 4.947125 1.489639
|
|---|
| 3384 | 17 C 6.230997 2.450263 1.466286 4.703117 2.488595
|
|---|
| 3385 | 18 C 7.429313 2.272922 2.261281 2.476945 1.389068
|
|---|
| 3386 | 19 C 6.179932 1.399647 2.294681 1.243289 2.292103
|
|---|
| 3387 | 20 C 9.172149 4.414762 4.643097 3.277905 3.622647
|
|---|
| 3388 | 21 C 10.670508 5.917029 6.015975 4.752310 4.859125
|
|---|
| 3389 | 22 C 11.009185 6.645292 7.002086 5.023472 5.985253
|
|---|
| 3390 | 23 C 9.898964 5.902476 6.516698 3.978936 5.718975
|
|---|
| 3391 | 24 H 9.405107 4.328298 3.365428 5.163213 2.106318
|
|---|
| 3392 | 25 H 8.971280 4.068226 2.895668 5.490883 2.147068
|
|---|
| 3393 | 26 H 8.597232 4.082653 2.780899 5.581575 2.146265
|
|---|
| 3394 | 27 H 7.055373 3.345011 2.080475 5.529143 2.707511
|
|---|
| 3395 | 28 H 6.629840 2.796846 2.123543 4.856484 2.897050
|
|---|
| 3396 | 29 H 5.365227 2.694071 2.096836 5.004570 3.357363
|
|---|
| 3397 | 30 N 8.691791 3.635143 3.560356 3.227808 2.407783
|
|---|
| 3398 | 31 N 8.747773 4.522636 5.137915 2.728317 4.404461
|
|---|
| 3399 | 32 O 11.497602 6.558315 6.406665 5.725574 5.124073
|
|---|
| 3400 | 33 C 12.280606 8.034395 8.392617 6.334969 7.350076
|
|---|
| 3401 | 34 C 12.528557 8.687351 9.228235 6.741198 8.306887
|
|---|
| 3402 | 35 C 11.559612 8.122747 8.853893 5.993404 8.104128
|
|---|
| 3403 | 36 C 10.202453 6.767994 7.566379 4.605057 6.911729
|
|---|
| 3404 | 37 H 9.522562 6.560930 7.525286 4.281774 7.055810
|
|---|
| 3405 | 38 H 7.785482 3.859327 4.701663 1.804048 4.227592
|
|---|
| 3406 | 39 H 11.956566 8.881955 9.708586 6.665401 9.038853
|
|---|
| 3407 | 40 H 13.139709 8.703263 8.914797 7.174713 7.774057
|
|---|
| 3408 | 41 H 13.561240 9.771761 10.298176 7.817558 9.351551
|
|---|
| 3409 | 16 17 18 19 20
|
|---|
| 3410 | 16 C 0.000000
|
|---|
| 3411 | 17 C 3.036756 0.000000
|
|---|
| 3412 | 18 C 2.581669 3.589343 0.000000
|
|---|
| 3413 | 19 C 3.750185 3.592755 1.463123 0.000000
|
|---|
| 3414 | 20 C 4.284178 5.944411 2.382172 3.130857 0.000000
|
|---|
| 3415 | 21 C 5.179255 7.267398 3.780573 4.657155 1.528650
|
|---|
| 3416 | 22 C 6.505450 8.300139 4.744905 5.278996 2.370134
|
|---|
| 3417 | 23 C 6.540444 7.839013 4.357769 4.504083 2.280736
|
|---|
| 3418 | 24 H 1.090044 4.087282 2.687256 4.079227 3.763436
|
|---|
| 3419 | 25 H 1.095803 2.976339 3.235562 4.293482 4.901250
|
|---|
| 3420 | 26 H 1.094099 3.133578 3.344068 4.375911 5.101529
|
|---|
| 3421 | 27 H 2.703077 1.089039 4.024427 4.344725 6.316680
|
|---|
| 3422 | 28 H 3.398604 1.095235 3.838783 3.815943 6.061704
|
|---|
| 3423 | 29 H 4.019826 1.089065 4.331768 4.034815 6.705438
|
|---|
| 3424 | 30 N 3.004428 4.819601 1.379014 2.598473 1.286243
|
|---|
| 3425 | 31 N 5.354835 6.464907 3.023041 3.125358 1.384108
|
|---|
| 3426 | 32 O 5.087705 7.564114 4.305461 5.426638 2.455555
|
|---|
| 3427 | 33 C 7.782021 9.682834 6.133233 6.661031 3.752735
|
|---|
| 3428 | 34 C 8.898747 10.539007 7.005164 7.289350 4.691145
|
|---|
| 3429 | 35 C 8.910584 10.168651 6.735717 6.738087 4.630694
|
|---|
| 3430 | 36 C 7.842673 8.877488 5.526045 5.396238 3.640162
|
|---|
| 3431 | 37 H 8.141273 8.805781 5.675151 5.260074 4.154819
|
|---|
| 3432 | 38 H 5.398527 6.015652 2.861712 2.487379 2.104869
|
|---|
| 3433 | 39 H 9.911770 11.014206 7.657016 7.523214 5.647145
|
|---|
| 3434 | 40 H 8.012328 10.169784 6.662825 7.367107 4.306901
|
|---|
| 3435 | 41 H 9.887311 11.604917 8.065944 8.373873 5.729562
|
|---|
| 3436 | 21 22 23 24 25
|
|---|
| 3437 | 21 C 0.000000
|
|---|
| 3438 | 22 C 1.466906 0.000000
|
|---|
| 3439 | 23 C 2.322824 1.412887 0.000000
|
|---|
| 3440 | 24 H 4.398352 5.802143 6.041061 0.000000
|
|---|
| 3441 | 25 H 5.751163 7.068169 7.114417 1.772955 0.000000
|
|---|
| 3442 | 26 H 5.965703 7.304306 7.349457 1.780878 1.769946
|
|---|
| 3443 | 27 H 7.514995 8.674379 8.369628 3.792174 2.566270
|
|---|
| 3444 | 28 H 7.360626 8.352449 7.880231 4.382390 3.034576
|
|---|
| 3445 | 29 H 8.094497 9.049334 8.473478 5.067433 4.038062
|
|---|
| 3446 | 30 N 2.463943 3.599119 3.542353 2.567633 3.671845
|
|---|
| 3447 | 31 N 2.340354 2.300497 1.388688 4.999124 5.943713
|
|---|
| 3448 | 32 O 1.225038 2.437854 3.520602 4.138942 5.615652
|
|---|
| 3449 | 33 C 2.610230 1.395611 2.444079 7.004000 8.320780
|
|---|
| 3450 | 34 C 3.822174 2.399275 2.791204 8.198621 9.439840
|
|---|
| 3451 | 35 C 4.207631 2.764338 2.388276 8.354859 9.461183
|
|---|
| 3452 | 36 C 3.653091 2.441414 1.395537 7.401175 8.401976
|
|---|
| 3453 | 37 H 4.488810 3.431794 2.167636 7.833102 8.690864
|
|---|
| 3454 | 38 H 3.320301 3.294455 2.176094 5.245365 5.979226
|
|---|
| 3455 | 39 H 5.291970 3.850460 3.372481 9.394264 10.456475
|
|---|
| 3456 | 40 H 2.915036 2.154635 3.425866 7.134096 8.526529
|
|---|
| 3457 | 41 H 4.745339 3.389323 3.875818 9.143253 10.416695
|
|---|
| 3458 | 26 27 28 29 30
|
|---|
| 3459 | 26 H 0.000000
|
|---|
| 3460 | 27 H 2.517919 0.000000
|
|---|
| 3461 | 28 H 3.746143 1.787803 0.000000
|
|---|
| 3462 | 29 H 3.959982 1.768352 1.785884 0.000000
|
|---|
| 3463 | 30 N 3.829764 5.094697 5.003309 5.641830 0.000000
|
|---|
| 3464 | 31 N 6.160122 7.022700 6.537445 7.085432 2.432611
|
|---|
| 3465 | 32 O 5.810586 7.643007 7.674213 8.466554 2.927643
|
|---|
| 3466 | 33 C 8.565496 10.033352 9.715260 10.443056 4.948947
|
|---|
| 3467 | 34 C 9.694573 10.991438 10.546790 11.225368 5.959425
|
|---|
| 3468 | 35 C 9.714864 10.740679 10.166220 10.756122 5.910422
|
|---|
| 3469 | 36 C 8.644516 9.499961 8.887939 9.422157 4.866976
|
|---|
| 3470 | 37 H 8.925986 9.524814 8.806530 9.245715 5.266361
|
|---|
| 3471 | 38 H 6.162808 6.692739 6.098749 6.517324 2.763150
|
|---|
| 3472 | 39 H 10.713628 11.639082 10.995588 11.547871 6.914773
|
|---|
| 3473 | 40 H 8.764632 10.420242 10.209317 10.988418 5.376129
|
|---|
| 3474 | 41 H 10.675447 12.038078 11.603503 12.302965 6.983240
|
|---|
| 3475 | 31 32 33 34 35
|
|---|
| 3476 | 31 N 0.000000
|
|---|
| 3477 | 32 O 3.518016 0.000000
|
|---|
| 3478 | 33 C 3.616600 3.174271 0.000000
|
|---|
| 3479 | 34 C 4.164809 4.536449 1.393914 0.000000
|
|---|
| 3480 | 35 C 3.724161 5.182247 2.423555 1.405678 0.000000
|
|---|
| 3481 | 36 C 2.511388 4.803022 2.844807 2.453527 1.397484
|
|---|
| 3482 | 37 H 2.834757 5.687376 3.929696 3.437240 2.167525
|
|---|
| 3483 | 38 H 1.025152 4.455205 4.559472 4.942885 4.267153
|
|---|
| 3484 | 39 H 4.634604 6.264464 3.401064 2.154477 1.086176
|
|---|
| 3485 | 40 H 4.454834 3.045945 1.085989 2.167369 3.417640
|
|---|
| 3486 | 41 H 5.249144 5.306090 2.155735 1.084858 2.160143
|
|---|
| 3487 | 36 37 38 39 40
|
|---|
| 3488 | 36 C 0.000000
|
|---|
| 3489 | 37 H 1.084920 0.000000
|
|---|
| 3490 | 38 H 2.910637 2.844702 0.000000
|
|---|
| 3491 | 39 H 2.142844 2.480686 5.036260 0.000000
|
|---|
| 3492 | 40 H 3.930693 5.015605 5.446066 4.309642 0.000000
|
|---|
| 3493 | 41 H 3.426303 4.320429 6.022131 2.472588 2.506769
|
|---|
| 3494 | 41
|
|---|
| 3495 | 41 H 0.000000
|
|---|
| 3496 | Stoichiometry C19H16N4O2
|
|---|
| 3497 | Framework group C1[X(C19H16N4O2)]
|
|---|
| 3498 | Deg. of freedom 117
|
|---|
| 3499 | Full point group C1 NOp 1
|
|---|
| 3500 | Largest Abelian subgroup C1 NOp 1
|
|---|
| 3501 | Largest concise Abelian subgroup C1 NOp 1
|
|---|
| 3502 | Standard orientation:
|
|---|
| 3503 | ---------------------------------------------------------------------
|
|---|
| 3504 | Center Atomic Atomic Coordinates (Angstroms)
|
|---|
| 3505 | Number Number Type X Y Z
|
|---|
| 3506 | ---------------------------------------------------------------------
|
|---|
| 3507 | 1 6 0 4.554047 -2.693595 -0.552547
|
|---|
| 3508 | 2 6 0 3.541299 -1.778471 -0.839070
|
|---|
| 3509 | 3 6 0 3.404476 -0.634931 -0.046114
|
|---|
| 3510 | 4 6 0 4.278443 -0.399873 1.021826
|
|---|
| 3511 | 5 6 0 5.302510 -1.310547 1.282617
|
|---|
| 3512 | 6 6 0 5.440239 -2.460352 0.501741
|
|---|
| 3513 | 7 1 0 4.657350 -3.584023 -1.164822
|
|---|
| 3514 | 8 1 0 2.858964 -1.942304 -1.664385
|
|---|
| 3515 | 9 1 0 4.149509 0.482069 1.640221
|
|---|
| 3516 | 10 1 0 5.984439 -1.124880 2.106582
|
|---|
| 3517 | 11 1 0 6.234163 -3.169764 0.712995
|
|---|
| 3518 | 12 7 0 2.346140 0.276435 -0.337050
|
|---|
| 3519 | 13 7 0 2.531644 1.654993 -0.135967
|
|---|
| 3520 | 14 8 0 0.570446 -1.211576 -0.231601
|
|---|
| 3521 | 15 6 0 1.294446 2.224499 -0.049438
|
|---|
| 3522 | 16 6 0 1.104095 3.700664 0.011631
|
|---|
| 3523 | 17 6 0 3.655017 2.287110 -0.834862
|
|---|
| 3524 | 18 6 0 0.309123 1.245431 -0.058148
|
|---|
| 3525 | 19 6 0 0.987720 -0.040443 -0.221749
|
|---|
| 3526 | 20 6 0 -2.022328 0.772029 0.064194
|
|---|
| 3527 | 21 6 0 -3.460213 1.262846 0.232591
|
|---|
| 3528 | 22 6 0 -4.278268 0.048930 0.137686
|
|---|
| 3529 | 23 6 0 -3.401384 -1.039782 -0.067327
|
|---|
| 3530 | 24 1 0 0.056022 3.905115 0.230585
|
|---|
| 3531 | 25 1 0 1.357317 4.175902 -0.942733
|
|---|
| 3532 | 26 1 0 1.729410 4.152398 0.787499
|
|---|
| 3533 | 27 1 0 3.732549 3.316816 -0.488883
|
|---|
| 3534 | 28 1 0 3.506367 2.269191 -1.919814
|
|---|
| 3535 | 29 1 0 4.577426 1.766157 -0.582215
|
|---|
| 3536 | 30 7 0 -1.020295 1.577835 0.096236
|
|---|
| 3537 | 31 7 0 -2.085695 -0.598462 -0.118817
|
|---|
| 3538 | 32 8 0 -3.805443 2.425462 0.405385
|
|---|
| 3539 | 33 6 0 -5.657927 -0.145397 0.218349
|
|---|
| 3540 | 34 6 0 -6.158995 -1.440194 0.094143
|
|---|
| 3541 | 35 6 0 -5.277805 -2.516710 -0.107222
|
|---|
| 3542 | 36 6 0 -3.894157 -2.339518 -0.191373
|
|---|
| 3543 | 37 1 0 -3.229092 -3.182245 -0.348062
|
|---|
| 3544 | 38 1 0 -1.232577 -1.161484 -0.197135
|
|---|
| 3545 | 39 1 0 -5.682238 -3.520384 -0.201298
|
|---|
| 3546 | 40 1 0 -6.317365 0.702914 0.376101
|
|---|
| 3547 | 41 1 0 -7.226848 -1.622345 0.152706
|
|---|
| 3548 | ---------------------------------------------------------------------
|
|---|
| 3549 | Rotational constants (GHZ): 0.4430908 0.1138446 0.0933312
|
|---|
| 3550 |
|
|---|
| 3551 | **********************************************************************
|
|---|
| 3552 |
|
|---|
| 3553 | Population analysis using the SCF density.
|
|---|
| 3554 |
|
|---|
| 3555 | **********************************************************************
|
|---|
| 3556 |
|
|---|
| 3557 | Orbital symmetries:
|
|---|
| 3558 | Alpha Orbitals:
|
|---|
| 3559 | Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3560 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3561 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3562 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3563 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3564 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3565 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3566 | (A) (A) (A)
|
|---|
| 3567 | Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3568 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3569 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3570 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3571 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3572 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3573 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3574 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3575 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3576 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3577 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3578 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3579 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3580 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3581 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3582 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3583 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3584 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3585 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3586 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3587 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3588 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3589 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3590 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3591 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3592 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3593 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3594 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3595 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3596 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3597 | (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3598 | Beta Orbitals:
|
|---|
| 3599 | Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3600 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3601 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3602 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3603 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3604 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3605 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3606 | (A) (A) (A)
|
|---|
| 3607 | Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3608 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3609 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3610 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3611 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3612 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3613 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3614 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3615 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3616 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3617 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3618 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3619 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3620 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3621 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3622 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3623 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3624 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3625 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3626 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3627 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3628 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3629 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3630 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3631 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3632 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3633 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3634 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3635 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3636 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3637 | (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 3638 | The electronic state is 1-A.
|
|---|
| 3639 | Alpha occ. eigenvalues -- -19.14180 -19.12873 -14.42605 -14.41714 -14.36347
|
|---|
| 3640 | Alpha occ. eigenvalues -- -14.34165 -10.29918 -10.27661 -10.26501 -10.25494
|
|---|
| 3641 | Alpha occ. eigenvalues -- -10.24494 -10.24229 -10.23464 -10.22587 -10.20527
|
|---|
| 3642 | Alpha occ. eigenvalues -- -10.20502 -10.20306 -10.20107 -10.20044 -10.19954
|
|---|
| 3643 | Alpha occ. eigenvalues -- -10.19912 -10.19773 -10.19763 -10.19241 -10.19180
|
|---|
| 3644 | Alpha occ. eigenvalues -- -1.08062 -1.03802 -1.02213 -0.98362 -0.92162
|
|---|
| 3645 | Alpha occ. eigenvalues -- -0.89712 -0.85099 -0.84978 -0.81317 -0.77305
|
|---|
| 3646 | Alpha occ. eigenvalues -- -0.76476 -0.75657 -0.74426 -0.72189 -0.70826
|
|---|
| 3647 | Alpha occ. eigenvalues -- -0.68795 -0.64497 -0.62553 -0.61717 -0.60921
|
|---|
| 3648 | Alpha occ. eigenvalues -- -0.58023 -0.57072 -0.55560 -0.54686 -0.53444
|
|---|
| 3649 | Alpha occ. eigenvalues -- -0.51654 -0.50200 -0.49440 -0.48980 -0.47424
|
|---|
| 3650 | Alpha occ. eigenvalues -- -0.46018 -0.45449 -0.44968 -0.44610 -0.44495
|
|---|
| 3651 | Alpha occ. eigenvalues -- -0.44019 -0.43332 -0.43032 -0.42891 -0.42550
|
|---|
| 3652 | Alpha occ. eigenvalues -- -0.42410 -0.41708 -0.41351 -0.39673 -0.38050
|
|---|
| 3653 | Alpha occ. eigenvalues -- -0.37445 -0.37217 -0.36788 -0.36683 -0.35648
|
|---|
| 3654 | Alpha occ. eigenvalues -- -0.35548 -0.34698 -0.32426 -0.30030 -0.28490
|
|---|
| 3655 | Alpha occ. eigenvalues -- -0.26661 -0.26354 -0.25895 -0.25101 -0.24388
|
|---|
| 3656 | Alpha occ. eigenvalues -- -0.23079 -0.19749
|
|---|
| 3657 | Alpha virt. eigenvalues -- -0.08615 -0.02988 -0.01336 -0.01110 -0.00113
|
|---|
| 3658 | Alpha virt. eigenvalues -- 0.02058 0.07315 0.09025 0.09709 0.10271
|
|---|
| 3659 | Alpha virt. eigenvalues -- 0.11449 0.13024 0.13242 0.13984 0.14144
|
|---|
| 3660 | Alpha virt. eigenvalues -- 0.14705 0.15113 0.15502 0.15618 0.16096
|
|---|
| 3661 | Alpha virt. eigenvalues -- 0.17032 0.17096 0.17327 0.17371 0.18391
|
|---|
| 3662 | Alpha virt. eigenvalues -- 0.18753 0.19192 0.19957 0.20583 0.22098
|
|---|
| 3663 | Alpha virt. eigenvalues -- 0.23033 0.23506 0.25079 0.26507 0.26668
|
|---|
| 3664 | Alpha virt. eigenvalues -- 0.28157 0.28919 0.29489 0.29737 0.30250
|
|---|
| 3665 | Alpha virt. eigenvalues -- 0.32904 0.33636 0.34338 0.34414 0.35668
|
|---|
| 3666 | Alpha virt. eigenvalues -- 0.39684 0.40826 0.40948 0.42876 0.45334
|
|---|
| 3667 | Alpha virt. eigenvalues -- 0.45951 0.47726 0.49381 0.50130 0.50190
|
|---|
| 3668 | Alpha virt. eigenvalues -- 0.50357 0.50903 0.51452 0.51917 0.52595
|
|---|
| 3669 | Alpha virt. eigenvalues -- 0.54105 0.54180 0.54697 0.55153 0.55564
|
|---|
| 3670 | Alpha virt. eigenvalues -- 0.56005 0.56500 0.56937 0.57728 0.58241
|
|---|
| 3671 | Alpha virt. eigenvalues -- 0.58545 0.58952 0.59471 0.59708 0.60243
|
|---|
| 3672 | Alpha virt. eigenvalues -- 0.60577 0.60702 0.60743 0.61164 0.61334
|
|---|
| 3673 | Alpha virt. eigenvalues -- 0.62476 0.63367 0.64019 0.64741 0.65639
|
|---|
| 3674 | Alpha virt. eigenvalues -- 0.65978 0.66908 0.67351 0.68660 0.68947
|
|---|
| 3675 | Alpha virt. eigenvalues -- 0.70065 0.70588 0.71476 0.74316 0.75062
|
|---|
| 3676 | Alpha virt. eigenvalues -- 0.76194 0.76803 0.79044 0.79449 0.80297
|
|---|
| 3677 | Alpha virt. eigenvalues -- 0.80565 0.81112 0.81268 0.81718 0.81945
|
|---|
| 3678 | Alpha virt. eigenvalues -- 0.82429 0.82714 0.84191 0.84645 0.84777
|
|---|
| 3679 | Alpha virt. eigenvalues -- 0.85326 0.86226 0.86654 0.87808 0.88388
|
|---|
| 3680 | Alpha virt. eigenvalues -- 0.88793 0.89431 0.90314 0.91100 0.91945
|
|---|
| 3681 | Alpha virt. eigenvalues -- 0.92678 0.93948 0.95407 0.96327 0.97065
|
|---|
| 3682 | Alpha virt. eigenvalues -- 0.97357 0.97447 0.99208 0.99373 1.00627
|
|---|
| 3683 | Alpha virt. eigenvalues -- 1.01190 1.01963 1.02493 1.04628 1.04801
|
|---|
| 3684 | Alpha virt. eigenvalues -- 1.05414 1.06108 1.09343 1.11582 1.11775
|
|---|
| 3685 | Alpha virt. eigenvalues -- 1.12879 1.13570 1.14194 1.15955 1.16813
|
|---|
| 3686 | Alpha virt. eigenvalues -- 1.17671 1.18587 1.21522 1.22684 1.23685
|
|---|
| 3687 | Alpha virt. eigenvalues -- 1.24696 1.26514 1.27653 1.27967 1.29570
|
|---|
| 3688 | Alpha virt. eigenvalues -- 1.30292 1.30801 1.31324 1.33242 1.33873
|
|---|
| 3689 | Alpha virt. eigenvalues -- 1.34898 1.36171 1.36260 1.37209 1.38688
|
|---|
| 3690 | Alpha virt. eigenvalues -- 1.38900 1.39279 1.40259 1.40834 1.40989
|
|---|
| 3691 | Alpha virt. eigenvalues -- 1.41348 1.41537 1.42920 1.44151 1.44561
|
|---|
| 3692 | Alpha virt. eigenvalues -- 1.46121 1.49873 1.53512 1.55064 1.55734
|
|---|
| 3693 | Alpha virt. eigenvalues -- 1.61030 1.64014 1.64531 1.65489 1.66748
|
|---|
| 3694 | Alpha virt. eigenvalues -- 1.68805 1.70109 1.71899 1.72602 1.74468
|
|---|
| 3695 | Alpha virt. eigenvalues -- 1.75356 1.75857 1.76283 1.76889 1.77808
|
|---|
| 3696 | Alpha virt. eigenvalues -- 1.78036 1.79273 1.80719 1.81839 1.82686
|
|---|
| 3697 | Alpha virt. eigenvalues -- 1.84556 1.85206 1.85487 1.86411 1.86886
|
|---|
| 3698 | Alpha virt. eigenvalues -- 1.87422 1.88129 1.89255 1.90159 1.90457
|
|---|
| 3699 | Alpha virt. eigenvalues -- 1.91538 1.92051 1.93686 1.96208 1.96323
|
|---|
| 3700 | Alpha virt. eigenvalues -- 1.96796 1.97507 1.97636 1.98445 1.98630
|
|---|
| 3701 | Alpha virt. eigenvalues -- 1.98937 1.99818 2.00445 2.00807 2.01660
|
|---|
| 3702 | Alpha virt. eigenvalues -- 2.02138 2.02538 2.03425 2.03827 2.04462
|
|---|
| 3703 | Alpha virt. eigenvalues -- 2.05306 2.06672 2.07969 2.09003 2.09398
|
|---|
| 3704 | Alpha virt. eigenvalues -- 2.10108 2.11070 2.12179 2.13710 2.14999
|
|---|
| 3705 | Alpha virt. eigenvalues -- 2.15908 2.16604 2.20433 2.21825 2.24898
|
|---|
| 3706 | Alpha virt. eigenvalues -- 2.25520 2.25729 2.27646 2.28270 2.28913
|
|---|
| 3707 | Alpha virt. eigenvalues -- 2.30679 2.32431 2.32712 2.34219 2.35334
|
|---|
| 3708 | Alpha virt. eigenvalues -- 2.36417 2.37612 2.37819 2.38149 2.38966
|
|---|
| 3709 | Alpha virt. eigenvalues -- 2.40622 2.40896 2.41256 2.41985 2.43614
|
|---|
| 3710 | Alpha virt. eigenvalues -- 2.43694 2.44101 2.45424 2.46062 2.46737
|
|---|
| 3711 | Alpha virt. eigenvalues -- 2.47225 2.48961 2.49530 2.50171 2.50545
|
|---|
| 3712 | Alpha virt. eigenvalues -- 2.50978 2.52517 2.54217 2.56365 2.57255
|
|---|
| 3713 | Alpha virt. eigenvalues -- 2.57340 2.58185 2.59110 2.59607 2.61440
|
|---|
| 3714 | Alpha virt. eigenvalues -- 2.62063 2.62977 2.63675 2.65113 2.65333
|
|---|
| 3715 | Alpha virt. eigenvalues -- 2.67716 2.68911 2.69493 2.71034 2.72629
|
|---|
| 3716 | Alpha virt. eigenvalues -- 2.73867 2.74387 2.76115 2.76512 2.77484
|
|---|
| 3717 | Alpha virt. eigenvalues -- 2.79065 2.80550 2.81401 2.83420 2.84290
|
|---|
| 3718 | Alpha virt. eigenvalues -- 2.85871 2.86813 2.88053 2.89562 2.92390
|
|---|
| 3719 | Alpha virt. eigenvalues -- 2.94000 2.97336 2.98060 3.00811 3.04128
|
|---|
| 3720 | Alpha virt. eigenvalues -- 3.04966 3.07331 3.10532 3.11270 3.13419
|
|---|
| 3721 | Alpha virt. eigenvalues -- 3.17353 3.18903 3.19632 3.20648 3.23544
|
|---|
| 3722 | Alpha virt. eigenvalues -- 3.23826 3.24524 3.24989 3.29349 3.33418
|
|---|
| 3723 | Alpha virt. eigenvalues -- 3.35190 3.38463 3.41167 3.41783 3.42177
|
|---|
| 3724 | Alpha virt. eigenvalues -- 3.44508 3.47170 3.47700 3.47856 3.51034
|
|---|
| 3725 | Alpha virt. eigenvalues -- 3.59433 3.85449 3.88583 3.98971 4.01051
|
|---|
| 3726 | Alpha virt. eigenvalues -- 4.10154 4.12512 4.12866 4.14287 4.15587
|
|---|
| 3727 | Alpha virt. eigenvalues -- 4.17500 4.19618 4.22116 4.26455 4.32629
|
|---|
| 3728 | Alpha virt. eigenvalues -- 4.35177 4.41788 4.43620 4.44480 4.44636
|
|---|
| 3729 | Alpha virt. eigenvalues -- 4.48242 4.51683 4.54967 4.67618 4.79771
|
|---|
| 3730 | Alpha virt. eigenvalues -- 4.83017 4.89899 4.96716
|
|---|
| 3731 | Beta occ. eigenvalues -- -19.14180 -19.12873 -14.42605 -14.41714 -14.36347
|
|---|
| 3732 | Beta occ. eigenvalues -- -14.34165 -10.29918 -10.27661 -10.26501 -10.25494
|
|---|
| 3733 | Beta occ. eigenvalues -- -10.24494 -10.24229 -10.23464 -10.22587 -10.20527
|
|---|
| 3734 | Beta occ. eigenvalues -- -10.20502 -10.20306 -10.20107 -10.20044 -10.19954
|
|---|
| 3735 | Beta occ. eigenvalues -- -10.19912 -10.19773 -10.19763 -10.19241 -10.19180
|
|---|
| 3736 | Beta occ. eigenvalues -- -1.08062 -1.03802 -1.02213 -0.98362 -0.92162
|
|---|
| 3737 | Beta occ. eigenvalues -- -0.89712 -0.85099 -0.84978 -0.81317 -0.77305
|
|---|
| 3738 | Beta occ. eigenvalues -- -0.76476 -0.75657 -0.74426 -0.72189 -0.70826
|
|---|
| 3739 | Beta occ. eigenvalues -- -0.68795 -0.64497 -0.62553 -0.61717 -0.60921
|
|---|
| 3740 | Beta occ. eigenvalues -- -0.58023 -0.57072 -0.55560 -0.54686 -0.53444
|
|---|
| 3741 | Beta occ. eigenvalues -- -0.51654 -0.50200 -0.49440 -0.48980 -0.47424
|
|---|
| 3742 | Beta occ. eigenvalues -- -0.46018 -0.45449 -0.44968 -0.44610 -0.44495
|
|---|
| 3743 | Beta occ. eigenvalues -- -0.44019 -0.43332 -0.43032 -0.42891 -0.42550
|
|---|
| 3744 | Beta occ. eigenvalues -- -0.42410 -0.41708 -0.41351 -0.39673 -0.38050
|
|---|
| 3745 | Beta occ. eigenvalues -- -0.37445 -0.37217 -0.36788 -0.36683 -0.35648
|
|---|
| 3746 | Beta occ. eigenvalues -- -0.35548 -0.34698 -0.32426 -0.30030 -0.28490
|
|---|
| 3747 | Beta occ. eigenvalues -- -0.26661 -0.26354 -0.25895 -0.25101 -0.24388
|
|---|
| 3748 | Beta occ. eigenvalues -- -0.23079 -0.19749
|
|---|
| 3749 | Beta virt. eigenvalues -- -0.08615 -0.02988 -0.01336 -0.01110 -0.00113
|
|---|
| 3750 | Beta virt. eigenvalues -- 0.02058 0.07315 0.09025 0.09709 0.10271
|
|---|
| 3751 | Beta virt. eigenvalues -- 0.11449 0.13024 0.13242 0.13984 0.14144
|
|---|
| 3752 | Beta virt. eigenvalues -- 0.14705 0.15113 0.15502 0.15618 0.16096
|
|---|
| 3753 | Beta virt. eigenvalues -- 0.17032 0.17096 0.17327 0.17371 0.18391
|
|---|
| 3754 | Beta virt. eigenvalues -- 0.18753 0.19192 0.19957 0.20583 0.22098
|
|---|
| 3755 | Beta virt. eigenvalues -- 0.23033 0.23506 0.25079 0.26507 0.26668
|
|---|
| 3756 | Beta virt. eigenvalues -- 0.28157 0.28919 0.29489 0.29737 0.30250
|
|---|
| 3757 | Beta virt. eigenvalues -- 0.32904 0.33636 0.34338 0.34414 0.35668
|
|---|
| 3758 | Beta virt. eigenvalues -- 0.39684 0.40826 0.40948 0.42876 0.45334
|
|---|
| 3759 | Beta virt. eigenvalues -- 0.45951 0.47726 0.49381 0.50130 0.50190
|
|---|
| 3760 | Beta virt. eigenvalues -- 0.50357 0.50903 0.51452 0.51917 0.52595
|
|---|
| 3761 | Beta virt. eigenvalues -- 0.54105 0.54180 0.54697 0.55153 0.55564
|
|---|
| 3762 | Beta virt. eigenvalues -- 0.56005 0.56500 0.56937 0.57728 0.58241
|
|---|
| 3763 | Beta virt. eigenvalues -- 0.58545 0.58952 0.59471 0.59708 0.60243
|
|---|
| 3764 | Beta virt. eigenvalues -- 0.60577 0.60702 0.60743 0.61164 0.61334
|
|---|
| 3765 | Beta virt. eigenvalues -- 0.62476 0.63367 0.64019 0.64741 0.65639
|
|---|
| 3766 | Beta virt. eigenvalues -- 0.65978 0.66908 0.67351 0.68660 0.68947
|
|---|
| 3767 | Beta virt. eigenvalues -- 0.70065 0.70588 0.71476 0.74316 0.75062
|
|---|
| 3768 | Beta virt. eigenvalues -- 0.76194 0.76803 0.79044 0.79449 0.80297
|
|---|
| 3769 | Beta virt. eigenvalues -- 0.80565 0.81112 0.81268 0.81718 0.81945
|
|---|
| 3770 | Beta virt. eigenvalues -- 0.82429 0.82714 0.84191 0.84645 0.84777
|
|---|
| 3771 | Beta virt. eigenvalues -- 0.85326 0.86226 0.86654 0.87808 0.88388
|
|---|
| 3772 | Beta virt. eigenvalues -- 0.88793 0.89431 0.90314 0.91100 0.91945
|
|---|
| 3773 | Beta virt. eigenvalues -- 0.92678 0.93948 0.95407 0.96327 0.97065
|
|---|
| 3774 | Beta virt. eigenvalues -- 0.97357 0.97447 0.99208 0.99373 1.00627
|
|---|
| 3775 | Beta virt. eigenvalues -- 1.01190 1.01963 1.02493 1.04628 1.04801
|
|---|
| 3776 | Beta virt. eigenvalues -- 1.05414 1.06108 1.09343 1.11582 1.11775
|
|---|
| 3777 | Beta virt. eigenvalues -- 1.12879 1.13570 1.14194 1.15955 1.16813
|
|---|
| 3778 | Beta virt. eigenvalues -- 1.17671 1.18587 1.21522 1.22684 1.23685
|
|---|
| 3779 | Beta virt. eigenvalues -- 1.24696 1.26514 1.27653 1.27967 1.29570
|
|---|
| 3780 | Beta virt. eigenvalues -- 1.30292 1.30801 1.31324 1.33242 1.33873
|
|---|
| 3781 | Beta virt. eigenvalues -- 1.34898 1.36171 1.36260 1.37209 1.38688
|
|---|
| 3782 | Beta virt. eigenvalues -- 1.38900 1.39279 1.40259 1.40834 1.40989
|
|---|
| 3783 | Beta virt. eigenvalues -- 1.41348 1.41537 1.42920 1.44151 1.44561
|
|---|
| 3784 | Beta virt. eigenvalues -- 1.46121 1.49873 1.53512 1.55064 1.55734
|
|---|
| 3785 | Beta virt. eigenvalues -- 1.61030 1.64014 1.64531 1.65489 1.66748
|
|---|
| 3786 | Beta virt. eigenvalues -- 1.68805 1.70109 1.71899 1.72602 1.74468
|
|---|
| 3787 | Beta virt. eigenvalues -- 1.75356 1.75857 1.76283 1.76889 1.77808
|
|---|
| 3788 | Beta virt. eigenvalues -- 1.78036 1.79273 1.80719 1.81839 1.82686
|
|---|
| 3789 | Beta virt. eigenvalues -- 1.84556 1.85206 1.85487 1.86411 1.86886
|
|---|
| 3790 | Beta virt. eigenvalues -- 1.87422 1.88129 1.89255 1.90159 1.90457
|
|---|
| 3791 | Beta virt. eigenvalues -- 1.91538 1.92051 1.93686 1.96208 1.96323
|
|---|
| 3792 | Beta virt. eigenvalues -- 1.96796 1.97507 1.97636 1.98445 1.98630
|
|---|
| 3793 | Beta virt. eigenvalues -- 1.98937 1.99818 2.00445 2.00807 2.01660
|
|---|
| 3794 | Beta virt. eigenvalues -- 2.02138 2.02538 2.03425 2.03827 2.04462
|
|---|
| 3795 | Beta virt. eigenvalues -- 2.05306 2.06672 2.07969 2.09003 2.09398
|
|---|
| 3796 | Beta virt. eigenvalues -- 2.10108 2.11070 2.12179 2.13710 2.14999
|
|---|
| 3797 | Beta virt. eigenvalues -- 2.15908 2.16604 2.20433 2.21825 2.24898
|
|---|
| 3798 | Beta virt. eigenvalues -- 2.25520 2.25729 2.27646 2.28270 2.28913
|
|---|
| 3799 | Beta virt. eigenvalues -- 2.30679 2.32431 2.32712 2.34219 2.35334
|
|---|
| 3800 | Beta virt. eigenvalues -- 2.36417 2.37612 2.37819 2.38149 2.38966
|
|---|
| 3801 | Beta virt. eigenvalues -- 2.40622 2.40896 2.41256 2.41985 2.43614
|
|---|
| 3802 | Beta virt. eigenvalues -- 2.43694 2.44101 2.45424 2.46062 2.46737
|
|---|
| 3803 | Beta virt. eigenvalues -- 2.47225 2.48961 2.49530 2.50171 2.50545
|
|---|
| 3804 | Beta virt. eigenvalues -- 2.50978 2.52517 2.54217 2.56365 2.57255
|
|---|
| 3805 | Beta virt. eigenvalues -- 2.57340 2.58185 2.59110 2.59607 2.61440
|
|---|
| 3806 | Beta virt. eigenvalues -- 2.62063 2.62977 2.63675 2.65113 2.65333
|
|---|
| 3807 | Beta virt. eigenvalues -- 2.67716 2.68911 2.69493 2.71034 2.72629
|
|---|
| 3808 | Beta virt. eigenvalues -- 2.73867 2.74387 2.76115 2.76512 2.77484
|
|---|
| 3809 | Beta virt. eigenvalues -- 2.79065 2.80550 2.81401 2.83420 2.84290
|
|---|
| 3810 | Beta virt. eigenvalues -- 2.85871 2.86813 2.88053 2.89562 2.92390
|
|---|
| 3811 | Beta virt. eigenvalues -- 2.94000 2.97336 2.98060 3.00811 3.04128
|
|---|
| 3812 | Beta virt. eigenvalues -- 3.04966 3.07331 3.10532 3.11270 3.13419
|
|---|
| 3813 | Beta virt. eigenvalues -- 3.17353 3.18903 3.19632 3.20648 3.23544
|
|---|
| 3814 | Beta virt. eigenvalues -- 3.23826 3.24524 3.24989 3.29349 3.33418
|
|---|
| 3815 | Beta virt. eigenvalues -- 3.35190 3.38463 3.41167 3.41783 3.42177
|
|---|
| 3816 | Beta virt. eigenvalues -- 3.44508 3.47170 3.47700 3.47856 3.51034
|
|---|
| 3817 | Beta virt. eigenvalues -- 3.59433 3.85449 3.88583 3.98971 4.01051
|
|---|
| 3818 | Beta virt. eigenvalues -- 4.10154 4.12512 4.12866 4.14287 4.15587
|
|---|
| 3819 | Beta virt. eigenvalues -- 4.17500 4.19618 4.22116 4.26455 4.32629
|
|---|
| 3820 | Beta virt. eigenvalues -- 4.35177 4.41788 4.43620 4.44480 4.44636
|
|---|
| 3821 | Beta virt. eigenvalues -- 4.48242 4.51683 4.54967 4.67618 4.79771
|
|---|
| 3822 | Beta virt. eigenvalues -- 4.83017 4.89899 4.96716
|
|---|
| 3823 | Condensed to atoms (all electrons):
|
|---|
| 3824 | 1 2 3 4 5 6
|
|---|
| 3825 | 1 C 4.838613 0.519331 -0.016726 -0.041577 -0.028606 0.539130
|
|---|
| 3826 | 2 C 0.519331 4.878991 0.542389 -0.061794 -0.041362 -0.043456
|
|---|
| 3827 | 3 C -0.016726 0.542389 4.676195 0.530855 -0.018388 -0.036307
|
|---|
| 3828 | 4 C -0.041577 -0.061794 0.530855 4.905478 0.521551 -0.044778
|
|---|
| 3829 | 5 C -0.028606 -0.041362 -0.018388 0.521551 4.832016 0.542764
|
|---|
| 3830 | 6 C 0.539130 -0.043456 -0.036307 -0.044778 0.542764 4.824820
|
|---|
| 3831 | 7 H 0.371195 -0.035105 0.003621 0.000793 0.004393 -0.039369
|
|---|
| 3832 | 8 H -0.037817 0.370632 -0.038863 0.005549 0.000122 0.004735
|
|---|
| 3833 | 9 H 0.000226 0.005155 -0.039117 0.369729 -0.036073 0.004442
|
|---|
| 3834 | 10 H 0.004292 0.000873 0.003421 -0.034717 0.370233 -0.038832
|
|---|
| 3835 | 11 H -0.039842 0.004584 0.000563 0.004810 -0.040081 0.374970
|
|---|
| 3836 | 12 N 0.004584 -0.059825 0.209372 -0.064204 0.005096 0.000323
|
|---|
| 3837 | 13 N -0.000083 0.003924 -0.039471 -0.004775 0.000039 0.000002
|
|---|
| 3838 | 14 O -0.000085 0.003820 0.002774 -0.000101 -0.000013 0.000007
|
|---|
| 3839 | 15 C 0.000006 -0.000413 0.004273 0.001371 -0.000006 0.000000
|
|---|
| 3840 | 16 C -0.000000 0.000003 -0.000127 -0.000006 -0.000000 0.000000
|
|---|
| 3841 | 17 C 0.000021 0.000228 -0.004079 -0.005023 -0.000302 0.000009
|
|---|
| 3842 | 18 C -0.000005 0.000611 0.005528 -0.000844 -0.000003 0.000000
|
|---|
| 3843 | 19 C 0.000030 -0.001929 -0.021361 0.001430 -0.000015 0.000027
|
|---|
| 3844 | 20 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 3845 | 21 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 3846 | 22 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 3847 | 23 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 3848 | 24 H 0.000000 -0.000000 0.000004 -0.000000 0.000000 0.000000
|
|---|
| 3849 | 25 H 0.000000 -0.000000 -0.000009 0.000001 -0.000000 0.000000
|
|---|
| 3850 | 26 H -0.000000 -0.000000 0.000016 -0.000003 0.000000 0.000000
|
|---|
| 3851 | 27 H 0.000000 -0.000001 -0.000032 0.000038 -0.000003 -0.000000
|
|---|
| 3852 | 28 H -0.000003 0.000013 0.000023 0.000312 0.000006 0.000001
|
|---|
| 3853 | 29 H -0.000081 -0.000116 0.008594 0.005357 0.000095 -0.000029
|
|---|
| 3854 | 30 N -0.000000 0.000001 -0.000045 -0.000003 -0.000000 0.000000
|
|---|
| 3855 | 31 N -0.000000 0.000001 0.000005 -0.000000 -0.000000 -0.000000
|
|---|
| 3856 | 32 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 3857 | 33 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 3858 | 34 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 3859 | 35 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 3860 | 36 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 3861 | 37 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 3862 | 38 H 0.000000 -0.000012 -0.000039 0.000000 -0.000000 0.000000
|
|---|
| 3863 | 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 3864 | 40 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 3865 | 41 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 3866 | 7 8 9 10 11 12
|
|---|
| 3867 | 1 C 0.371195 -0.037817 0.000226 0.004292 -0.039842 0.004584
|
|---|
| 3868 | 2 C -0.035105 0.370632 0.005155 0.000873 0.004584 -0.059825
|
|---|
| 3869 | 3 C 0.003621 -0.038863 -0.039117 0.003421 0.000563 0.209372
|
|---|
| 3870 | 4 C 0.000793 0.005549 0.369729 -0.034717 0.004810 -0.064204
|
|---|
| 3871 | 5 C 0.004393 0.000122 -0.036073 0.370233 -0.040081 0.005096
|
|---|
| 3872 | 6 C -0.039369 0.004735 0.004442 -0.038832 0.374970 0.000323
|
|---|
| 3873 | 7 H 0.593457 -0.005797 0.000014 -0.000179 -0.005590 -0.000111
|
|---|
| 3874 | 8 H -0.005797 0.587739 -0.000147 0.000014 -0.000150 -0.007926
|
|---|
| 3875 | 9 H 0.000014 -0.000147 0.584066 -0.005361 -0.000152 -0.011783
|
|---|
| 3876 | 10 H -0.000179 0.000014 -0.005361 0.592467 -0.005577 -0.000132
|
|---|
| 3877 | 11 H -0.005590 -0.000150 -0.000152 -0.005577 0.597206 0.000003
|
|---|
| 3878 | 12 N -0.000111 -0.007926 -0.011783 -0.000132 0.000003 7.180252
|
|---|
| 3879 | 13 N 0.000001 0.000022 0.008636 -0.000000 -0.000000 0.199106
|
|---|
| 3880 | 14 O -0.000005 0.003523 0.000022 0.000000 0.000000 -0.082834
|
|---|
| 3881 | 15 C -0.000000 -0.000028 0.000094 0.000000 -0.000000 -0.071138
|
|---|
| 3882 | 16 C 0.000000 0.000000 -0.000002 -0.000000 -0.000000 0.004097
|
|---|
| 3883 | 17 C -0.000000 0.000019 -0.001072 -0.000001 0.000000 -0.055274
|
|---|
| 3884 | 18 C -0.000000 0.000008 -0.000151 -0.000000 0.000000 -0.077297
|
|---|
| 3885 | 19 C -0.000008 0.002258 0.000042 -0.000001 0.000000 0.240181
|
|---|
| 3886 | 20 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000059
|
|---|
| 3887 | 21 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000003
|
|---|
| 3888 | 22 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 3889 | 23 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000001
|
|---|
| 3890 | 24 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000129
|
|---|
| 3891 | 25 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000016
|
|---|
| 3892 | 26 H 0.000000 -0.000000 0.000012 -0.000000 0.000000 0.000092
|
|---|
| 3893 | 27 H 0.000000 0.000000 -0.000014 0.000000 -0.000000 0.004057
|
|---|
| 3894 | 28 H 0.000000 0.000004 0.000145 0.000000 -0.000000 0.002187
|
|---|
| 3895 | 29 H -0.000000 -0.000005 -0.000891 -0.000003 -0.000000 -0.006352
|
|---|
| 3896 | 30 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004181
|
|---|
| 3897 | 31 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000220
|
|---|
| 3898 | 32 O 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 3899 | 33 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 3900 | 34 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 3901 | 35 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3902 | 36 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 3903 | 37 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 3904 | 38 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.001101
|
|---|
| 3905 | 39 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 3906 | 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 3907 | 41 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3908 | 13 14 15 16 17 18
|
|---|
| 3909 | 1 C -0.000083 -0.000085 0.000006 -0.000000 0.000021 -0.000005
|
|---|
| 3910 | 2 C 0.003924 0.003820 -0.000413 0.000003 0.000228 0.000611
|
|---|
| 3911 | 3 C -0.039471 0.002774 0.004273 -0.000127 -0.004079 0.005528
|
|---|
| 3912 | 4 C -0.004775 -0.000101 0.001371 -0.000006 -0.005023 -0.000844
|
|---|
| 3913 | 5 C 0.000039 -0.000013 -0.000006 -0.000000 -0.000302 -0.000003
|
|---|
| 3914 | 6 C 0.000002 0.000007 0.000000 0.000000 0.000009 0.000000
|
|---|
| 3915 | 7 H 0.000001 -0.000005 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 3916 | 8 H 0.000022 0.003523 -0.000028 0.000000 0.000019 0.000008
|
|---|
| 3917 | 9 H 0.008636 0.000022 0.000094 -0.000002 -0.001072 -0.000151
|
|---|
| 3918 | 10 H -0.000000 0.000000 0.000000 -0.000000 -0.000001 -0.000000
|
|---|
| 3919 | 11 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 3920 | 12 N 0.199106 -0.082834 -0.071138 0.004097 -0.055274 -0.077297
|
|---|
| 3921 | 13 N 6.836052 0.002918 0.296747 -0.070591 0.288163 0.004513
|
|---|
| 3922 | 14 O 0.002918 8.225875 0.002597 -0.000052 -0.000027 -0.071180
|
|---|
| 3923 | 15 C 0.296747 0.002597 4.802684 0.373163 -0.047502 0.475085
|
|---|
| 3924 | 16 C -0.070591 -0.000052 0.373163 5.008936 -0.002309 -0.046194
|
|---|
| 3925 | 17 C 0.288163 -0.000027 -0.047502 -0.002309 4.856441 0.000947
|
|---|
| 3926 | 18 C 0.004513 -0.071180 0.475085 -0.046194 0.000947 5.046385
|
|---|
| 3927 | 19 C -0.094462 0.491490 -0.048044 0.006756 0.005005 0.295028
|
|---|
| 3928 | 20 C -0.000142 0.002238 0.004450 0.000333 0.000002 -0.055438
|
|---|
| 3929 | 21 C 0.000001 0.000073 -0.000178 0.000018 -0.000000 0.004484
|
|---|
| 3930 | 22 C -0.000000 -0.000056 0.000003 -0.000000 -0.000000 -0.000143
|
|---|
| 3931 | 23 C -0.000000 0.001071 0.000014 0.000000 0.000000 0.000410
|
|---|
| 3932 | 24 H 0.003772 -0.000001 -0.027846 0.374687 0.000103 -0.008121
|
|---|
| 3933 | 25 H -0.002960 0.000000 -0.026196 0.375190 0.001090 -0.000141
|
|---|
| 3934 | 26 H -0.001286 0.000001 -0.024568 0.371417 -0.001076 0.001873
|
|---|
| 3935 | 27 H -0.028854 0.000001 -0.005683 0.003647 0.387560 0.000270
|
|---|
| 3936 | 28 H -0.041757 -0.000011 0.000197 0.000003 0.378575 0.000170
|
|---|
| 3937 | 29 H -0.033645 0.000001 0.003307 0.000058 0.386921 -0.000011
|
|---|
| 3938 | 30 N 0.005195 -0.002218 -0.070663 -0.013699 -0.000037 0.351292
|
|---|
| 3939 | 31 N 0.000004 -0.036611 0.000173 -0.000007 -0.000000 -0.003787
|
|---|
| 3940 | 32 O -0.000000 0.000000 0.000018 -0.000017 0.000000 0.000321
|
|---|
| 3941 | 33 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000001
|
|---|
| 3942 | 34 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 3943 | 35 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 3944 | 36 C 0.000000 -0.000002 -0.000000 0.000000 -0.000000 0.000007
|
|---|
| 3945 | 37 H 0.000000 -0.000032 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 3946 | 38 H -0.000029 0.069972 0.000023 -0.000000 0.000001 -0.003824
|
|---|
| 3947 | 39 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 3948 | 40 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 3949 | 41 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 3950 | 19 20 21 22 23 24
|
|---|
| 3951 | 1 C 0.000030 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 3952 | 2 C -0.001929 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 3953 | 3 C -0.021361 0.000000 -0.000000 0.000000 -0.000000 0.000004
|
|---|
| 3954 | 4 C 0.001430 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 3955 | 5 C -0.000015 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 3956 | 6 C 0.000027 -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 3957 | 7 H -0.000008 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 3958 | 8 H 0.002258 -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 3959 | 9 H 0.000042 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 3960 | 10 H -0.000001 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 3961 | 11 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 3962 | 12 N 0.240181 0.000059 0.000003 -0.000000 0.000001 -0.000129
|
|---|
| 3963 | 13 N -0.094462 -0.000142 0.000001 -0.000000 -0.000000 0.003772
|
|---|
| 3964 | 14 O 0.491490 0.002238 0.000073 -0.000056 0.001071 -0.000001
|
|---|
| 3965 | 15 C -0.048044 0.004450 -0.000178 0.000003 0.000014 -0.027846
|
|---|
| 3966 | 16 C 0.006756 0.000333 0.000018 -0.000000 0.000000 0.374687
|
|---|
| 3967 | 17 C 0.005005 0.000002 -0.000000 -0.000000 0.000000 0.000103
|
|---|
| 3968 | 18 C 0.295028 -0.055438 0.004484 -0.000143 0.000410 -0.008121
|
|---|
| 3969 | 19 C 4.563510 -0.008021 -0.000144 -0.000026 0.000013 0.000563
|
|---|
| 3970 | 20 C -0.008021 4.868180 0.253454 -0.112160 -0.049294 -0.000040
|
|---|
| 3971 | 21 C -0.000144 0.253454 4.781164 0.243598 0.000856 -0.000029
|
|---|
| 3972 | 22 C -0.000026 -0.112160 0.243598 5.130956 0.456548 0.000004
|
|---|
| 3973 | 23 C 0.000013 -0.049294 0.000856 0.456548 4.684613 -0.000001
|
|---|
| 3974 | 24 H 0.000563 -0.000040 -0.000029 0.000004 -0.000001 0.532547
|
|---|
| 3975 | 25 H -0.000045 0.000008 -0.000001 0.000000 -0.000000 -0.023443
|
|---|
| 3976 | 26 H -0.000193 0.000004 -0.000000 0.000000 -0.000000 -0.022838
|
|---|
| 3977 | 27 H -0.000198 0.000000 -0.000000 0.000000 -0.000000 0.000023
|
|---|
| 3978 | 28 H 0.001017 -0.000001 -0.000000 -0.000000 0.000000 -0.000020
|
|---|
| 3979 | 29 H -0.000346 -0.000000 0.000000 0.000000 -0.000000 -0.000002
|
|---|
| 3980 | 30 N -0.068852 0.466844 -0.056985 0.008494 0.001849 0.017417
|
|---|
| 3981 | 31 N 0.003692 0.252533 -0.092190 -0.028679 0.224207 0.000024
|
|---|
| 3982 | 32 O -0.000003 -0.083035 0.587454 -0.086840 0.003931 0.000123
|
|---|
| 3983 | 33 C 0.000000 0.011564 -0.065801 0.499699 -0.056724 -0.000000
|
|---|
| 3984 | 34 C 0.000000 -0.000129 0.006744 -0.022438 -0.037795 -0.000000
|
|---|
| 3985 | 35 C -0.000000 -0.000235 -0.000073 -0.037833 -0.005418 0.000000
|
|---|
| 3986 | 36 C 0.000004 0.001783 0.009249 -0.053025 0.499017 0.000000
|
|---|
| 3987 | 37 H -0.000000 0.000168 -0.000237 0.004505 -0.031592 -0.000000
|
|---|
| 3988 | 38 H -0.005153 -0.022460 0.003923 0.002462 -0.017223 -0.000002
|
|---|
| 3989 | 39 H -0.000000 0.000001 0.000009 0.001006 0.002712 0.000000
|
|---|
| 3990 | 40 H 0.000000 0.000391 -0.005755 -0.041161 0.005103 -0.000000
|
|---|
| 3991 | 41 H 0.000000 0.000005 -0.000143 0.002829 0.000888 -0.000000
|
|---|
| 3992 | 25 26 27 28 29 30
|
|---|
| 3993 | 1 C 0.000000 -0.000000 0.000000 -0.000003 -0.000081 -0.000000
|
|---|
| 3994 | 2 C -0.000000 -0.000000 -0.000001 0.000013 -0.000116 0.000001
|
|---|
| 3995 | 3 C -0.000009 0.000016 -0.000032 0.000023 0.008594 -0.000045
|
|---|
| 3996 | 4 C 0.000001 -0.000003 0.000038 0.000312 0.005357 -0.000003
|
|---|
| 3997 | 5 C -0.000000 0.000000 -0.000003 0.000006 0.000095 -0.000000
|
|---|
| 3998 | 6 C 0.000000 0.000000 -0.000000 0.000001 -0.000029 0.000000
|
|---|
| 3999 | 7 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4000 | 8 H 0.000000 -0.000000 0.000000 0.000004 -0.000005 0.000000
|
|---|
| 4001 | 9 H 0.000000 0.000012 -0.000014 0.000145 -0.000891 0.000000
|
|---|
| 4002 | 10 H 0.000000 -0.000000 0.000000 0.000000 -0.000003 0.000000
|
|---|
| 4003 | 11 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 4004 | 12 N -0.000016 0.000092 0.004057 0.002187 -0.006352 0.004181
|
|---|
| 4005 | 13 N -0.002960 -0.001286 -0.028854 -0.041757 -0.033645 0.005195
|
|---|
| 4006 | 14 O 0.000000 0.000001 0.000001 -0.000011 0.000001 -0.002218
|
|---|
| 4007 | 15 C -0.026196 -0.024568 -0.005683 0.000197 0.003307 -0.070663
|
|---|
| 4008 | 16 C 0.375190 0.371417 0.003647 0.000003 0.000058 -0.013699
|
|---|
| 4009 | 17 C 0.001090 -0.001076 0.387560 0.378575 0.386921 -0.000037
|
|---|
| 4010 | 18 C -0.000141 0.001873 0.000270 0.000170 -0.000011 0.351292
|
|---|
| 4011 | 19 C -0.000045 -0.000193 -0.000198 0.001017 -0.000346 -0.068852
|
|---|
| 4012 | 20 C 0.000008 0.000004 0.000000 -0.000001 -0.000000 0.466844
|
|---|
| 4013 | 21 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.056985
|
|---|
| 4014 | 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.008494
|
|---|
| 4015 | 23 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.001849
|
|---|
| 4016 | 24 H -0.023443 -0.022838 0.000023 -0.000020 -0.000002 0.017417
|
|---|
| 4017 | 25 H 0.549636 -0.029289 -0.000212 0.000913 -0.000056 0.000308
|
|---|
| 4018 | 26 H -0.029289 0.552544 0.000812 0.000098 -0.000024 0.000410
|
|---|
| 4019 | 27 H -0.000212 0.000812 0.529377 -0.028597 -0.022442 0.000002
|
|---|
| 4020 | 28 H 0.000913 0.000098 -0.028597 0.569365 -0.035348 -0.000012
|
|---|
| 4021 | 29 H -0.000056 -0.000024 -0.022442 -0.035348 0.543022 0.000002
|
|---|
| 4022 | 30 N 0.000308 0.000410 0.000002 -0.000012 0.000002 7.029415
|
|---|
| 4023 | 31 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.082093
|
|---|
| 4024 | 32 O -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.001580
|
|---|
| 4025 | 33 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000091
|
|---|
| 4026 | 34 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4027 | 35 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000002
|
|---|
| 4028 | 36 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000176
|
|---|
| 4029 | 37 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000002
|
|---|
| 4030 | 38 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.001325
|
|---|
| 4031 | 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4032 | 40 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4033 | 41 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4034 | 31 32 33 34 35 36
|
|---|
| 4035 | 1 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4036 | 2 C 0.000001 -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4037 | 3 C 0.000005 -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4038 | 4 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4039 | 5 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4040 | 6 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4041 | 7 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 4042 | 8 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4043 | 9 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4044 | 10 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 4045 | 11 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4046 | 12 N -0.000220 -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4047 | 13 N 0.000004 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4048 | 14 O -0.036611 0.000000 -0.000000 0.000000 -0.000000 -0.000002
|
|---|
| 4049 | 15 C 0.000173 0.000018 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4050 | 16 C -0.000007 -0.000017 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4051 | 17 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4052 | 18 C -0.003787 0.000321 -0.000001 0.000000 0.000000 0.000007
|
|---|
| 4053 | 19 C 0.003692 -0.000003 0.000000 0.000000 -0.000000 0.000004
|
|---|
| 4054 | 20 C 0.252533 -0.083035 0.011564 -0.000129 -0.000235 0.001783
|
|---|
| 4055 | 21 C -0.092190 0.587454 -0.065801 0.006744 -0.000073 0.009249
|
|---|
| 4056 | 22 C -0.028679 -0.086840 0.499699 -0.022438 -0.037833 -0.053025
|
|---|
| 4057 | 23 C 0.224207 0.003931 -0.056724 -0.037795 -0.005418 0.499017
|
|---|
| 4058 | 24 H 0.000024 0.000123 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4059 | 25 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4060 | 26 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4061 | 27 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4062 | 28 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4063 | 29 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4064 | 30 N -0.082093 0.001580 -0.000091 0.000000 0.000002 -0.000176
|
|---|
| 4065 | 31 N 7.227309 0.003755 0.008648 -0.000025 0.005341 -0.081576
|
|---|
| 4066 | 32 O 0.003755 8.090516 0.000823 0.000211 -0.000002 -0.000085
|
|---|
| 4067 | 33 C 0.008648 0.000823 4.967762 0.502322 -0.028893 -0.046816
|
|---|
| 4068 | 34 C -0.000025 0.000211 0.502322 4.879354 0.522285 -0.036169
|
|---|
| 4069 | 35 C 0.005341 -0.000002 -0.028893 0.522285 4.831921 0.510378
|
|---|
| 4070 | 36 C -0.081576 -0.000085 -0.046816 -0.036169 0.510378 4.992340
|
|---|
| 4071 | 37 H -0.005327 0.000000 0.000514 0.003926 -0.039170 0.365883
|
|---|
| 4072 | 38 H 0.301954 -0.000028 -0.000042 0.000006 -0.000065 -0.003299
|
|---|
| 4073 | 39 H -0.000105 -0.000000 0.004245 -0.037721 0.371410 -0.035518
|
|---|
| 4074 | 40 H -0.000155 0.004537 0.366648 -0.039284 0.004293 0.000444
|
|---|
| 4075 | 41 H 0.000002 0.000001 -0.036833 0.374698 -0.038155 0.004261
|
|---|
| 4076 | 37 38 39 40 41
|
|---|
| 4077 | 1 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 4078 | 2 C 0.000000 -0.000012 0.000000 0.000000 -0.000000
|
|---|
| 4079 | 3 C 0.000000 -0.000039 0.000000 0.000000 -0.000000
|
|---|
| 4080 | 4 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 4081 | 5 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4082 | 6 C 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4083 | 7 H -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4084 | 8 H 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4085 | 9 H -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4086 | 10 H -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4087 | 11 H 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 4088 | 12 N -0.000000 0.001101 -0.000000 -0.000000 0.000000
|
|---|
| 4089 | 13 N 0.000000 -0.000029 0.000000 0.000000 0.000000
|
|---|
| 4090 | 14 O -0.000032 0.069972 -0.000000 -0.000000 0.000000
|
|---|
| 4091 | 15 C -0.000000 0.000023 -0.000000 -0.000000 -0.000000
|
|---|
| 4092 | 16 C 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4093 | 17 C -0.000000 0.000001 -0.000000 -0.000000 -0.000000
|
|---|
| 4094 | 18 C 0.000000 -0.003824 -0.000000 -0.000000 -0.000000
|
|---|
| 4095 | 19 C -0.000000 -0.005153 -0.000000 0.000000 0.000000
|
|---|
| 4096 | 20 C 0.000168 -0.022460 0.000001 0.000391 0.000005
|
|---|
| 4097 | 21 C -0.000237 0.003923 0.000009 -0.005755 -0.000143
|
|---|
| 4098 | 22 C 0.004505 0.002462 0.001006 -0.041161 0.002829
|
|---|
| 4099 | 23 C -0.031592 -0.017223 0.002712 0.005103 0.000888
|
|---|
| 4100 | 24 H -0.000000 -0.000002 0.000000 -0.000000 -0.000000
|
|---|
| 4101 | 25 H -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4102 | 26 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4103 | 27 H 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4104 | 28 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4105 | 29 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 4106 | 30 N 0.000002 -0.001325 -0.000000 0.000000 -0.000000
|
|---|
| 4107 | 31 N -0.005327 0.301954 -0.000105 -0.000155 0.000002
|
|---|
| 4108 | 32 O 0.000000 -0.000028 -0.000000 0.004537 0.000001
|
|---|
| 4109 | 33 C 0.000514 -0.000042 0.004245 0.366648 -0.036833
|
|---|
| 4110 | 34 C 0.003926 0.000006 -0.037721 -0.039284 0.374698
|
|---|
| 4111 | 35 C -0.039170 -0.000065 0.371410 0.004293 -0.038155
|
|---|
| 4112 | 36 C 0.365883 -0.003299 -0.035518 0.000444 0.004261
|
|---|
| 4113 | 37 H 0.588961 0.002076 -0.005277 0.000017 -0.000144
|
|---|
| 4114 | 38 H 0.002076 0.370228 -0.000002 0.000003 -0.000000
|
|---|
| 4115 | 39 H -0.005277 -0.000002 0.591519 -0.000168 -0.005514
|
|---|
| 4116 | 40 H 0.000017 0.000003 -0.000168 0.595942 -0.004502
|
|---|
| 4117 | 41 H -0.000144 -0.000000 -0.005514 -0.004502 0.597447
|
|---|
| 4118 | Atomic-Atomic Spin Densities.
|
|---|
| 4119 | 1 2 3 4 5 6
|
|---|
| 4120 | 1 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4121 | 2 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 4122 | 3 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 4123 | 4 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 4124 | 5 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4125 | 6 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 4126 | 7 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 4127 | 8 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4128 | 9 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 4129 | 10 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4130 | 11 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4131 | 12 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4132 | 13 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4133 | 14 O -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4134 | 15 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4135 | 16 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4136 | 17 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4137 | 18 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4138 | 19 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 4139 | 20 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4140 | 21 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4141 | 22 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4142 | 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4143 | 24 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 4144 | 25 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4145 | 26 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4146 | 27 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 4147 | 28 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4148 | 29 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 4149 | 30 N 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 4150 | 31 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4151 | 32 O -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4152 | 33 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4153 | 34 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4154 | 35 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4155 | 36 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4156 | 37 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4157 | 38 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4158 | 39 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4159 | 40 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4160 | 41 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 4161 | 7 8 9 10 11 12
|
|---|
| 4162 | 1 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4163 | 2 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4164 | 3 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4165 | 4 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4166 | 5 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 4167 | 6 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 4168 | 7 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 4169 | 8 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4170 | 9 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 4171 | 10 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4172 | 11 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4173 | 12 N -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4174 | 13 N -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4175 | 14 O -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4176 | 15 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4177 | 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4178 | 17 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4179 | 18 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4180 | 19 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 4181 | 20 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4182 | 21 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4183 | 22 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4184 | 23 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4185 | 24 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4186 | 25 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4187 | 26 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4188 | 27 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4189 | 28 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4190 | 29 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4191 | 30 N 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4192 | 31 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 4193 | 32 O -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 4194 | 33 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4195 | 34 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4196 | 35 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4197 | 36 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4198 | 37 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4199 | 38 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4200 | 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4201 | 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4202 | 41 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 4203 | 13 14 15 16 17 18
|
|---|
| 4204 | 1 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4205 | 2 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 4206 | 3 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4207 | 4 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4208 | 5 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 4209 | 6 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 4210 | 7 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 4211 | 8 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4212 | 9 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 4213 | 10 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4214 | 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 4215 | 12 N 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4216 | 13 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4217 | 14 O -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4218 | 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4219 | 16 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4220 | 17 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 4221 | 18 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4222 | 19 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4223 | 20 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4224 | 21 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4225 | 22 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4226 | 23 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4227 | 24 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 4228 | 25 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 4229 | 26 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4230 | 27 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4231 | 28 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 4232 | 29 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4233 | 30 N -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4234 | 31 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4235 | 32 O 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 4236 | 33 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4237 | 34 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4238 | 35 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4239 | 36 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4240 | 37 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4241 | 38 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4242 | 39 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4243 | 40 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4244 | 41 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4245 | 19 20 21 22 23 24
|
|---|
| 4246 | 1 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4247 | 2 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4248 | 3 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 4249 | 4 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 4250 | 5 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4251 | 6 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4252 | 7 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 4253 | 8 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4254 | 9 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4255 | 10 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 4256 | 11 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4257 | 12 N -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4258 | 13 N 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4259 | 14 O 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 4260 | 15 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4261 | 16 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4262 | 17 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4263 | 18 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4264 | 19 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 4265 | 20 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4266 | 21 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4267 | 22 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4268 | 23 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4269 | 24 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 4270 | 25 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4271 | 26 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4272 | 27 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4273 | 28 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4274 | 29 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4275 | 30 N 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4276 | 31 N -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4277 | 32 O -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4278 | 33 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4279 | 34 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4280 | 35 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4281 | 36 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4282 | 37 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4283 | 38 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 4284 | 39 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 4285 | 40 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4286 | 41 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4287 | 25 26 27 28 29 30
|
|---|
| 4288 | 1 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4289 | 2 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4290 | 3 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 4291 | 4 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4292 | 5 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4293 | 6 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4294 | 7 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4295 | 8 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 4296 | 9 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 4297 | 10 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4298 | 11 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4299 | 12 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 4300 | 13 N -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4301 | 14 O -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4302 | 15 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4303 | 16 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4304 | 17 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4305 | 18 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 4306 | 19 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4307 | 20 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4308 | 21 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4309 | 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4310 | 23 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4311 | 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 4312 | 25 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 4313 | 26 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4314 | 27 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4315 | 28 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4316 | 29 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4317 | 30 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4318 | 31 N -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4319 | 32 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4320 | 33 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 4321 | 34 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4322 | 35 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4323 | 36 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4324 | 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 4325 | 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4326 | 39 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 4327 | 40 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4328 | 41 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4329 | 31 32 33 34 35 36
|
|---|
| 4330 | 1 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4331 | 2 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4332 | 3 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4333 | 4 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 4334 | 5 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4335 | 6 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 4336 | 7 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 4337 | 8 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4338 | 9 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4339 | 10 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 4340 | 11 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4341 | 12 N -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4342 | 13 N -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4343 | 14 O 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4344 | 15 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4345 | 16 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4346 | 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4347 | 18 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4348 | 19 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4349 | 20 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4350 | 21 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4351 | 22 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4352 | 23 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4353 | 24 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4354 | 25 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 4355 | 26 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 4356 | 27 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4357 | 28 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4358 | 29 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4359 | 30 N -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4360 | 31 N -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4361 | 32 O 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4362 | 33 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4363 | 34 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4364 | 35 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4365 | 36 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4366 | 37 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4367 | 38 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 4368 | 39 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4369 | 40 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4370 | 41 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4371 | 37 38 39 40 41
|
|---|
| 4372 | 1 C 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4373 | 2 C -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4374 | 3 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4375 | 4 C 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 4376 | 5 C -0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 4377 | 6 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4378 | 7 H -0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 4379 | 8 H 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4380 | 9 H -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4381 | 10 H -0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 4382 | 11 H 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 4383 | 12 N 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4384 | 13 N -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4385 | 14 O 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4386 | 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 4387 | 16 C -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 4388 | 17 C 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4389 | 18 C -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4390 | 19 C 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4391 | 20 C -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4392 | 21 C -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4393 | 22 C -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4394 | 23 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 4395 | 24 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4396 | 25 H 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 4397 | 26 H 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4398 | 27 H -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4399 | 28 H 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4400 | 29 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4401 | 30 N 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4402 | 31 N 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4403 | 32 O -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4404 | 33 C 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4405 | 34 C -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4406 | 35 C 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 4407 | 36 C -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4408 | 37 H -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 4409 | 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4410 | 39 H 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 4411 | 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 4412 | 41 H -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 4413 | Mulliken charges and spin densities:
|
|---|
| 4414 | 1 2
|
|---|
| 4415 | 1 C -0.112604 -0.000000
|
|---|
| 4416 | 2 C -0.086543 0.000000
|
|---|
| 4417 | 3 C 0.226931 0.000000
|
|---|
| 4418 | 4 C -0.089448 -0.000000
|
|---|
| 4419 | 5 C -0.111464 0.000000
|
|---|
| 4420 | 6 C -0.088458 -0.000000
|
|---|
| 4421 | 7 H 0.112691 -0.000000
|
|---|
| 4422 | 8 H 0.116110 0.000000
|
|---|
| 4423 | 9 H 0.122178 0.000000
|
|---|
| 4424 | 10 H 0.113504 0.000000
|
|---|
| 4425 | 11 H 0.109257 0.000000
|
|---|
| 4426 | 12 N -0.417454 -0.000000
|
|---|
| 4427 | 13 N -0.331042 0.000000
|
|---|
| 4428 | 14 O -0.613152 -0.000000
|
|---|
| 4429 | 15 C 0.358063 0.000000
|
|---|
| 4430 | 16 C -0.385304 -0.000000
|
|---|
| 4431 | 17 C -0.188382 0.000000
|
|---|
| 4432 | 18 C 0.080208 0.000000
|
|---|
| 4433 | 19 C 0.637751 0.000000
|
|---|
| 4434 | 20 C 0.468938 0.000000
|
|---|
| 4435 | 21 C 0.330505 -0.000000
|
|---|
| 4436 | 22 C 0.032255 0.000000
|
|---|
| 4437 | 23 C 0.316813 0.000000
|
|---|
| 4438 | 24 H 0.153204 0.000000
|
|---|
| 4439 | 25 H 0.155223 -0.000000
|
|---|
| 4440 | 26 H 0.151998 0.000000
|
|---|
| 4441 | 27 H 0.160246 0.000000
|
|---|
| 4442 | 28 H 0.152721 -0.000000
|
|---|
| 4443 | 29 H 0.151996 -0.000000
|
|---|
| 4444 | 30 N -0.590795 -0.000000
|
|---|
| 4445 | 31 N -0.696874 -0.000000
|
|---|
| 4446 | 32 O -0.523263 -0.000000
|
|---|
| 4447 | 33 C -0.127026 -0.000000
|
|---|
| 4448 | 34 C -0.115988 -0.000000
|
|---|
| 4449 | 35 C -0.095787 -0.000000
|
|---|
| 4450 | 36 C -0.126701 0.000000
|
|---|
| 4451 | 37 H 0.115729 -0.000000
|
|---|
| 4452 | 38 H 0.301756 0.000000
|
|---|
| 4453 | 39 H 0.113404 0.000000
|
|---|
| 4454 | 40 H 0.113646 -0.000000
|
|---|
| 4455 | 41 H 0.105159 -0.000000
|
|---|
| 4456 | Sum of Mulliken charges = -0.00000 0.00000
|
|---|
| 4457 | Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|---|
| 4458 | 1 2
|
|---|
| 4459 | 1 C 0.000087 -0.000000
|
|---|
| 4460 | 2 C 0.029566 0.000000
|
|---|
| 4461 | 3 C 0.226931 0.000000
|
|---|
| 4462 | 4 C 0.032730 -0.000000
|
|---|
| 4463 | 5 C 0.002039 0.000000
|
|---|
| 4464 | 6 C 0.020799 -0.000000
|
|---|
| 4465 | 12 N -0.417454 -0.000000
|
|---|
| 4466 | 13 N -0.331042 0.000000
|
|---|
| 4467 | 14 O -0.613152 -0.000000
|
|---|
| 4468 | 15 C 0.358063 0.000000
|
|---|
| 4469 | 16 C 0.075122 -0.000000
|
|---|
| 4470 | 17 C 0.276581 -0.000000
|
|---|
| 4471 | 18 C 0.080208 0.000000
|
|---|
| 4472 | 19 C 0.637751 0.000000
|
|---|
| 4473 | 20 C 0.468938 0.000000
|
|---|
| 4474 | 21 C 0.330505 -0.000000
|
|---|
| 4475 | 22 C 0.032255 0.000000
|
|---|
| 4476 | 23 C 0.316813 0.000000
|
|---|
| 4477 | 30 N -0.590795 -0.000000
|
|---|
| 4478 | 31 N -0.395118 -0.000000
|
|---|
| 4479 | 32 O -0.523263 -0.000000
|
|---|
| 4480 | 33 C -0.013380 -0.000000
|
|---|
| 4481 | 34 C -0.010829 -0.000000
|
|---|
| 4482 | 35 C 0.017617 -0.000000
|
|---|
| 4483 | 36 C -0.010972 0.000000
|
|---|
| 4484 | Electronic spatial extent (au): <R**2>= 10905.4442
|
|---|
| 4485 | Charge= -0.0000 electrons
|
|---|
| 4486 | Dipole moment (field-independent basis, Debye):
|
|---|
| 4487 | X= 8.8007 Y= -0.7216 Z= -1.3199 Tot= 8.9283
|
|---|
| 4488 | Quadrupole moment (field-independent basis, Debye-Ang):
|
|---|
| 4489 | XX= -114.8074 YY= -130.8888 ZZ= -140.1914
|
|---|
| 4490 | XY= 27.6181 XZ= 2.4107 YZ= -1.4916
|
|---|
| 4491 | Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|---|
| 4492 | XX= 13.8218 YY= -2.2596 ZZ= -11.5622
|
|---|
| 4493 | XY= 27.6181 XZ= 2.4107 YZ= -1.4916
|
|---|
| 4494 | Octapole moment (field-independent basis, Debye-Ang**2):
|
|---|
| 4495 | XXX= 83.1891 YYY= -3.2461 ZZZ= -1.8863 XYY= 78.6701
|
|---|
| 4496 | XXY= -79.8323 XXZ= 14.2308 XZZ= 28.6346 YZZ= 9.2646
|
|---|
| 4497 | YYZ= -21.8022 XYZ= 0.2032
|
|---|
| 4498 | Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|---|
| 4499 | XXXX= -10273.3341 YYYY= -2700.6226 ZZZZ= -363.6732 XXXY= 237.0290
|
|---|
| 4500 | XXXZ= 150.4716 YYYX= 238.8222 YYYZ= 12.8564 ZZZX= 0.8786
|
|---|
| 4501 | ZZZY= 3.6400 XXYY= -2166.8129 XXZZ= -1989.9323 YYZZ= -545.6844
|
|---|
| 4502 | XXYZ= -39.9710 YYXZ= -12.8121 ZZXY= -21.1541
|
|---|
| 4503 | N-N= 2.025983768506D+03 E-N=-6.616852108409D+03 KE= 1.092784525809D+03
|
|---|
| 4504 | Isotropic Fermi Contact Couplings
|
|---|
| 4505 | Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|---|
| 4506 | 1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 4507 | 2 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 4508 | 3 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 4509 | 4 C(13) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 4510 | 5 C(13) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 4511 | 6 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 4512 | 7 H(1) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 4513 | 8 H(1) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 4514 | 9 H(1) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 4515 | 10 H(1) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 4516 | 11 H(1) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 4517 | 12 N(14) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 4518 | 13 N(14) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 4519 | 14 O(17) 0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 4520 | 15 C(13) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 4521 | 16 C(13) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 4522 | 17 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 4523 | 18 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 4524 | 19 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 4525 | 20 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 4526 | 21 C(13) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 4527 | 22 C(13) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 4528 | 23 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 4529 | 24 H(1) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 4530 | 25 H(1) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 4531 | 26 H(1) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 4532 | 27 H(1) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 4533 | 28 H(1) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 4534 | 29 H(1) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 4535 | 30 N(14) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 4536 | 31 N(14) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 4537 | 32 O(17) -0.00000 0.00000 0.00000 0.00000
|
|---|
| 4538 | 33 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 4539 | 34 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 4540 | 35 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 4541 | 36 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 4542 | 37 H(1) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 4543 | 38 H(1) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 4544 | 39 H(1) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 4545 | 40 H(1) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 4546 | 41 H(1) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 4547 | --------------------------------------------------------
|
|---|
| 4548 | Center ---- Spin Dipole Couplings ----
|
|---|
| 4549 | 3XX-RR 3YY-RR 3ZZ-RR
|
|---|
| 4550 | --------------------------------------------------------
|
|---|
| 4551 | 1 Atom 0.000000 0.000000 0.000000
|
|---|
| 4552 | 2 Atom 0.000000 0.000000 0.000000
|
|---|
| 4553 | 3 Atom 0.000000 0.000000 0.000000
|
|---|
| 4554 | 4 Atom 0.000000 0.000000 0.000000
|
|---|
| 4555 | 5 Atom 0.000000 0.000000 0.000000
|
|---|
| 4556 | 6 Atom 0.000000 0.000000 0.000000
|
|---|
| 4557 | 7 Atom 0.000000 0.000000 0.000000
|
|---|
| 4558 | 8 Atom 0.000000 0.000000 0.000000
|
|---|
| 4559 | 9 Atom 0.000000 0.000000 0.000000
|
|---|
| 4560 | 10 Atom 0.000000 0.000000 0.000000
|
|---|
| 4561 | 11 Atom 0.000000 0.000000 0.000000
|
|---|
| 4562 | 12 Atom 0.000000 0.000000 0.000000
|
|---|
| 4563 | 13 Atom 0.000000 0.000000 0.000000
|
|---|
| 4564 | 14 Atom 0.000000 0.000000 0.000000
|
|---|
| 4565 | 15 Atom 0.000000 0.000000 0.000000
|
|---|
| 4566 | 16 Atom 0.000000 0.000000 0.000000
|
|---|
| 4567 | 17 Atom 0.000000 0.000000 0.000000
|
|---|
| 4568 | 18 Atom 0.000000 0.000000 0.000000
|
|---|
| 4569 | 19 Atom 0.000000 0.000000 0.000000
|
|---|
| 4570 | 20 Atom 0.000000 0.000000 0.000000
|
|---|
| 4571 | 21 Atom 0.000000 0.000000 0.000000
|
|---|
| 4572 | 22 Atom 0.000000 0.000000 0.000000
|
|---|
| 4573 | 23 Atom 0.000000 0.000000 0.000000
|
|---|
| 4574 | 24 Atom 0.000000 0.000000 0.000000
|
|---|
| 4575 | 25 Atom 0.000000 0.000000 0.000000
|
|---|
| 4576 | 26 Atom 0.000000 0.000000 0.000000
|
|---|
| 4577 | 27 Atom 0.000000 0.000000 0.000000
|
|---|
| 4578 | 28 Atom 0.000000 0.000000 0.000000
|
|---|
| 4579 | 29 Atom 0.000000 0.000000 0.000000
|
|---|
| 4580 | 30 Atom 0.000000 0.000000 0.000000
|
|---|
| 4581 | 31 Atom 0.000000 0.000000 0.000000
|
|---|
| 4582 | 32 Atom 0.000000 0.000000 0.000000
|
|---|
| 4583 | 33 Atom 0.000000 0.000000 0.000000
|
|---|
| 4584 | 34 Atom 0.000000 0.000000 0.000000
|
|---|
| 4585 | 35 Atom 0.000000 0.000000 0.000000
|
|---|
| 4586 | 36 Atom 0.000000 0.000000 0.000000
|
|---|
| 4587 | 37 Atom 0.000000 0.000000 0.000000
|
|---|
| 4588 | 38 Atom 0.000000 0.000000 0.000000
|
|---|
| 4589 | 39 Atom 0.000000 0.000000 0.000000
|
|---|
| 4590 | 40 Atom 0.000000 0.000000 0.000000
|
|---|
| 4591 | 41 Atom 0.000000 0.000000 0.000000
|
|---|
| 4592 | --------------------------------------------------------
|
|---|
| 4593 | XY XZ YZ
|
|---|
| 4594 | --------------------------------------------------------
|
|---|
| 4595 | 1 Atom 0.000000 0.000000 0.000000
|
|---|
| 4596 | 2 Atom 0.000000 0.000000 0.000000
|
|---|
| 4597 | 3 Atom 0.000000 0.000000 0.000000
|
|---|
| 4598 | 4 Atom 0.000000 0.000000 0.000000
|
|---|
| 4599 | 5 Atom 0.000000 0.000000 0.000000
|
|---|
| 4600 | 6 Atom 0.000000 0.000000 0.000000
|
|---|
| 4601 | 7 Atom 0.000000 0.000000 0.000000
|
|---|
| 4602 | 8 Atom 0.000000 0.000000 0.000000
|
|---|
| 4603 | 9 Atom 0.000000 0.000000 0.000000
|
|---|
| 4604 | 10 Atom 0.000000 0.000000 0.000000
|
|---|
| 4605 | 11 Atom 0.000000 0.000000 0.000000
|
|---|
| 4606 | 12 Atom 0.000000 0.000000 0.000000
|
|---|
| 4607 | 13 Atom 0.000000 0.000000 0.000000
|
|---|
| 4608 | 14 Atom 0.000000 0.000000 0.000000
|
|---|
| 4609 | 15 Atom 0.000000 0.000000 0.000000
|
|---|
| 4610 | 16 Atom 0.000000 0.000000 0.000000
|
|---|
| 4611 | 17 Atom 0.000000 0.000000 0.000000
|
|---|
| 4612 | 18 Atom 0.000000 0.000000 0.000000
|
|---|
| 4613 | 19 Atom 0.000000 0.000000 0.000000
|
|---|
| 4614 | 20 Atom 0.000000 0.000000 0.000000
|
|---|
| 4615 | 21 Atom 0.000000 0.000000 0.000000
|
|---|
| 4616 | 22 Atom 0.000000 0.000000 0.000000
|
|---|
| 4617 | 23 Atom 0.000000 0.000000 0.000000
|
|---|
| 4618 | 24 Atom 0.000000 0.000000 0.000000
|
|---|
| 4619 | 25 Atom 0.000000 0.000000 0.000000
|
|---|
| 4620 | 26 Atom 0.000000 0.000000 0.000000
|
|---|
| 4621 | 27 Atom 0.000000 0.000000 0.000000
|
|---|
| 4622 | 28 Atom 0.000000 0.000000 0.000000
|
|---|
| 4623 | 29 Atom 0.000000 0.000000 0.000000
|
|---|
| 4624 | 30 Atom 0.000000 0.000000 0.000000
|
|---|
| 4625 | 31 Atom 0.000000 0.000000 0.000000
|
|---|
| 4626 | 32 Atom 0.000000 0.000000 0.000000
|
|---|
| 4627 | 33 Atom 0.000000 0.000000 0.000000
|
|---|
| 4628 | 34 Atom 0.000000 0.000000 0.000000
|
|---|
| 4629 | 35 Atom 0.000000 0.000000 0.000000
|
|---|
| 4630 | 36 Atom 0.000000 0.000000 0.000000
|
|---|
| 4631 | 37 Atom 0.000000 0.000000 0.000000
|
|---|
| 4632 | 38 Atom 0.000000 0.000000 0.000000
|
|---|
| 4633 | 39 Atom 0.000000 0.000000 0.000000
|
|---|
| 4634 | 40 Atom 0.000000 0.000000 0.000000
|
|---|
| 4635 | 41 Atom 0.000000 0.000000 0.000000
|
|---|
| 4636 | --------------------------------------------------------
|
|---|
| 4637 |
|
|---|
| 4638 |
|
|---|
| 4639 | ---------------------------------------------------------------------------------
|
|---|
| 4640 | Anisotropic Spin Dipole Couplings in Principal Axis System
|
|---|
| 4641 | ---------------------------------------------------------------------------------
|
|---|
| 4642 |
|
|---|
| 4643 | Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|---|
| 4644 |
|
|---|
| 4645 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4646 | 1 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4647 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4648 |
|
|---|
| 4649 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4650 | 2 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4651 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4652 |
|
|---|
| 4653 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4654 | 3 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4655 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4656 |
|
|---|
| 4657 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4658 | 4 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4659 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4660 |
|
|---|
| 4661 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4662 | 5 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4663 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4664 |
|
|---|
| 4665 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4666 | 6 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4667 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4668 |
|
|---|
| 4669 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4670 | 7 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4671 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4672 |
|
|---|
| 4673 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4674 | 8 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4675 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4676 |
|
|---|
| 4677 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4678 | 9 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4679 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4680 |
|
|---|
| 4681 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4682 | 10 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4683 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4684 |
|
|---|
| 4685 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4686 | 11 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4687 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4688 |
|
|---|
| 4689 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4690 | 12 N(14) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4691 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4692 |
|
|---|
| 4693 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4694 | 13 N(14) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4695 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4696 |
|
|---|
| 4697 | Baa 0.0000 -0.000 -0.000 -0.000 1.0000 0.0000 0.0000
|
|---|
| 4698 | 14 O(17) Bbb 0.0000 -0.000 -0.000 -0.000 -0.0000 1.0000 0.0000
|
|---|
| 4699 | Bcc 0.0000 -0.000 -0.000 -0.000 0.0000 0.0000 1.0000
|
|---|
| 4700 |
|
|---|
| 4701 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4702 | 15 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4703 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4704 |
|
|---|
| 4705 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4706 | 16 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4707 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4708 |
|
|---|
| 4709 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4710 | 17 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4711 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4712 |
|
|---|
| 4713 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4714 | 18 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4715 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4716 |
|
|---|
| 4717 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4718 | 19 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4719 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4720 |
|
|---|
| 4721 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4722 | 20 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4723 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4724 |
|
|---|
| 4725 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4726 | 21 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4727 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4728 |
|
|---|
| 4729 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4730 | 22 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4731 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4732 |
|
|---|
| 4733 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4734 | 23 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4735 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4736 |
|
|---|
| 4737 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4738 | 24 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4739 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4740 |
|
|---|
| 4741 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4742 | 25 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4743 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4744 |
|
|---|
| 4745 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4746 | 26 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4747 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4748 |
|
|---|
| 4749 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4750 | 27 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4751 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4752 |
|
|---|
| 4753 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4754 | 28 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4755 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4756 |
|
|---|
| 4757 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4758 | 29 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4759 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4760 |
|
|---|
| 4761 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4762 | 30 N(14) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4763 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4764 |
|
|---|
| 4765 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4766 | 31 N(14) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4767 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4768 |
|
|---|
| 4769 | Baa 0.0000 -0.000 -0.000 -0.000 1.0000 0.0000 0.0000
|
|---|
| 4770 | 32 O(17) Bbb 0.0000 -0.000 -0.000 -0.000 -0.0000 1.0000 0.0000
|
|---|
| 4771 | Bcc 0.0000 -0.000 -0.000 -0.000 0.0000 0.0000 1.0000
|
|---|
| 4772 |
|
|---|
| 4773 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4774 | 33 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4775 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4776 |
|
|---|
| 4777 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4778 | 34 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4779 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4780 |
|
|---|
| 4781 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4782 | 35 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4783 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4784 |
|
|---|
| 4785 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4786 | 36 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4787 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4788 |
|
|---|
| 4789 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4790 | 37 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4791 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4792 |
|
|---|
| 4793 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4794 | 38 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4795 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4796 |
|
|---|
| 4797 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4798 | 39 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4799 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4800 |
|
|---|
| 4801 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4802 | 40 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4803 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4804 |
|
|---|
| 4805 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 4806 | 41 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 4807 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 4808 |
|
|---|
| 4809 |
|
|---|
| 4810 | ---------------------------------------------------------------------------------
|
|---|
| 4811 |
|
|---|
| 4812 | 1\1\GINC-PHOSPHORUS\FOpt\UB3LYP\6-31G(d,p)\C19H16N4O2\ROOT\01-Aug-2024
|
|---|
| 4813 | \0\\# opt=readfc freq ub3lyp/6-31g(d,p) scrf=(cpcm,solvent=ethanol) gu
|
|---|
| 4814 | ess=read scf=qc geom=allcheck\\L6_sob\\0,1\C,0.3782605201,-3.283264829
|
|---|
| 4815 | ,-0.7474579543\C,1.7246507478,-3.5368437299,-0.4864244685\C,2.16125890
|
|---|
| 4816 | 1,-3.632068535,0.8385247618\C,1.2587301188,-3.4842756893,1.8983194665\
|
|---|
| 4817 | C,-0.0896554869,-3.2554802976,1.6234337119\C,-0.5325611079,-3.14906996
|
|---|
| 4818 | 2,0.3030934844\H,0.039919443,-3.2042172876,-1.7758983192\H,2.435942140
|
|---|
| 4819 | 9,-3.6583693231,-1.2944239131\H,1.6142527816,-3.542237907,2.9215993996
|
|---|
| 4820 | \H,-0.7907454539,-3.1475905461,2.4451704344\H,-1.5814836014,-2.9637478
|
|---|
| 4821 | 237,0.0942281507\N,3.5466702267,-3.8648655548,1.0870152699\N,3.9414311
|
|---|
| 4822 | 112,-4.6379305921,2.1923667497\O,4.4168304626,-2.0786984454,-0.1091514
|
|---|
| 4823 | 577\C,5.2464376918,-4.3371788596,2.4550226362\C,6.0428743695,-5.082888
|
|---|
| 4824 | 498,3.4692371236\C,3.4009061506,-5.9978657343,2.284033688\C,5.67770494
|
|---|
| 4825 | 14,-3.2990598422,1.639039512\C,4.5632741436,-2.9628002374,0.7526403827
|
|---|
| 4826 | \C,7.4706156567,-1.8420074516,1.0583397808\C,8.8970073631,-1.346706821
|
|---|
| 4827 | 6,1.2967834083\C,9.0999742232,-0.3043673188,0.2847828096\C,7.908719427
|
|---|
| 4828 | 3,-0.2053174993,-0.468443632\H,6.9935166941,-4.5680819929,3.6087012896
|
|---|
| 4829 | \H,6.2492626588,-6.1076195827,3.1404299143\H,5.5182991549,-5.137556801
|
|---|
| 4830 | 6,4.4278221383\H,3.7039211953,-6.418612993,3.2417177455\H,3.7713487396
|
|---|
| 4831 | ,-6.6266078931,1.4673357763\H,2.313064559,-5.9576355729,2.2517242989\N
|
|---|
| 4832 | ,6.9437668417,-2.770013464,1.7764315845\N,6.9690021277,-1.119347638,-0
|
|---|
| 4833 | .0102586858\O,9.6655322665,-1.7606548774,2.1562796669\C,10.1965396657,
|
|---|
| 4834 | 0.5123866387,0.0051618504\C,10.0951938093,1.4344516352,-1.0352806789\C
|
|---|
| 4835 | ,8.9046841111,1.5266306967,-1.7769815789\C,7.797965002,0.715878431,-1.
|
|---|
| 4836 | 5108711123\H,6.88731453,0.8002990959,-2.0945159622\H,5.9990007167,-1.2
|
|---|
| 4837 | 37954455,-0.3200437835\H,8.8395581556,2.2503549808,-2.5842976484\H,11.
|
|---|
| 4838 | 1044905004,0.4227044652,0.594191065\H,10.9309532106,2.0829051422,-1.27
|
|---|
| 4839 | 5971735\\Version=ES64L-G09RevE.01\State=1-A\HF=-1103.144046\S2=0.\S2-1
|
|---|
| 4840 | =0.\S2A=0.\RMSD=0.000e+00\RMSF=1.113e-06\Dipole=-3.0163674,-1.7994564,
|
|---|
| 4841 | -0.0487403\Quadrupole=-7.6659773,9.2155065,-1.5495292,11.0039723,-12.5
|
|---|
| 4842 | 138339,-12.9031602\PG=C01 [X(C19H16N4O2)]\\@
|
|---|
| 4843 |
|
|---|
| 4844 |
|
|---|
| 4845 | It is also a good rule not to put too much confidence in
|
|---|
| 4846 | experimental results until they have been confirmed by
|
|---|
| 4847 | Theory.
|
|---|
| 4848 | -- Sir Arthur Eddington
|
|---|
| 4849 | Job cpu time: 0 days 0 hours 38 minutes 17.8 seconds.
|
|---|
| 4850 | File lengths (MBytes): RWF= 247 Int= 0 D2E= 0 Chk= 42 Scr= 1
|
|---|
| 4851 | Normal termination of Gaussian 09 at Thu Aug 1 11:33:18 2024.
|
|---|
| 4852 | Link1: Proceeding to internal job step number 2.
|
|---|
| 4853 | ----------------------------------------------------------------------
|
|---|
| 4854 | #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d,p) Freq
|
|---|
| 4855 | ----------------------------------------------------------------------
|
|---|
| 4856 | 1/10=4,29=7,30=1,38=1,40=1/1,3;
|
|---|
| 4857 | 2/12=2,40=1/2;
|
|---|
| 4858 | 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;
|
|---|
| 4859 | 4/5=101/1;
|
|---|
| 4860 | 5/5=2,8=3,38=6,53=4,98=1/8;
|
|---|
| 4861 | 8/6=4,10=90,11=11/1;
|
|---|
| 4862 | 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
|
|---|
| 4863 | 10/6=1/2;
|
|---|
| 4864 | 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
|
|---|
| 4865 | 7/8=1,10=1,25=1/1,2,3,16;
|
|---|
| 4866 | 1/10=4,30=1/3;
|
|---|
| 4867 | 99//99;
|
|---|
| 4868 | Structure from the checkpoint file: "L6_sob.chk"
|
|---|
| 4869 | ------
|
|---|
| 4870 | L6_sob
|
|---|
| 4871 | ------
|
|---|
| 4872 | Charge = 0 Multiplicity = 1
|
|---|
| 4873 | Redundant internal coordinates found in file.
|
|---|
| 4874 | C,0,0.3782605201,-3.283264829,-0.7474579543
|
|---|
| 4875 | C,0,1.7246507478,-3.5368437299,-0.4864244685
|
|---|
| 4876 | C,0,2.161258901,-3.632068535,0.8385247618
|
|---|
| 4877 | C,0,1.2587301188,-3.4842756893,1.8983194665
|
|---|
| 4878 | C,0,-0.0896554869,-3.2554802976,1.6234337119
|
|---|
| 4879 | C,0,-0.5325611079,-3.149069962,0.3030934844
|
|---|
| 4880 | H,0,0.039919443,-3.2042172876,-1.7758983192
|
|---|
| 4881 | H,0,2.4359421409,-3.6583693231,-1.2944239131
|
|---|
| 4882 | H,0,1.6142527816,-3.542237907,2.9215993996
|
|---|
| 4883 | H,0,-0.7907454539,-3.1475905461,2.4451704344
|
|---|
| 4884 | H,0,-1.5814836014,-2.9637478237,0.0942281507
|
|---|
| 4885 | N,0,3.5466702267,-3.8648655548,1.0870152699
|
|---|
| 4886 | N,0,3.9414311112,-4.6379305921,2.1923667497
|
|---|
| 4887 | O,0,4.4168304626,-2.0786984454,-0.1091514577
|
|---|
| 4888 | C,0,5.2464376918,-4.3371788596,2.4550226362
|
|---|
| 4889 | C,0,6.0428743695,-5.082888498,3.4692371236
|
|---|
| 4890 | C,0,3.4009061506,-5.9978657343,2.284033688
|
|---|
| 4891 | C,0,5.6777049414,-3.2990598422,1.639039512
|
|---|
| 4892 | C,0,4.5632741436,-2.9628002374,0.7526403827
|
|---|
| 4893 | C,0,7.4706156567,-1.8420074516,1.0583397808
|
|---|
| 4894 | C,0,8.8970073631,-1.3467068216,1.2967834083
|
|---|
| 4895 | C,0,9.0999742232,-0.3043673188,0.2847828096
|
|---|
| 4896 | C,0,7.9087194273,-0.2053174993,-0.468443632
|
|---|
| 4897 | H,0,6.9935166941,-4.5680819929,3.6087012896
|
|---|
| 4898 | H,0,6.2492626588,-6.1076195827,3.1404299143
|
|---|
| 4899 | H,0,5.5182991549,-5.1375568016,4.4278221383
|
|---|
| 4900 | H,0,3.7039211953,-6.418612993,3.2417177455
|
|---|
| 4901 | H,0,3.7713487396,-6.6266078931,1.4673357763
|
|---|
| 4902 | H,0,2.313064559,-5.9576355729,2.2517242989
|
|---|
| 4903 | N,0,6.9437668417,-2.770013464,1.7764315845
|
|---|
| 4904 | N,0,6.9690021277,-1.119347638,-0.0102586858
|
|---|
| 4905 | O,0,9.6655322665,-1.7606548774,2.1562796669
|
|---|
| 4906 | C,0,10.1965396657,0.5123866387,0.0051618504
|
|---|
| 4907 | C,0,10.0951938093,1.4344516352,-1.0352806789
|
|---|
| 4908 | C,0,8.9046841111,1.5266306967,-1.7769815789
|
|---|
| 4909 | C,0,7.797965002,0.715878431,-1.5108711123
|
|---|
| 4910 | H,0,6.88731453,0.8002990959,-2.0945159622
|
|---|
| 4911 | H,0,5.9990007167,-1.237954455,-0.3200437835
|
|---|
| 4912 | H,0,8.8395581556,2.2503549808,-2.5842976484
|
|---|
| 4913 | H,0,11.1044905004,0.4227044652,0.594191065
|
|---|
| 4914 | H,0,10.9309532106,2.0829051422,-1.275971735
|
|---|
| 4915 | Recover connectivity data from disk.
|
|---|
| 4916 |
|
|---|
| 4917 | GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
|
|---|
| 4918 | Berny optimization.
|
|---|
| 4919 | Initialization pass.
|
|---|
| 4920 | ----------------------------
|
|---|
| 4921 | ! Initial Parameters !
|
|---|
| 4922 | ! (Angstroms and Degrees) !
|
|---|
| 4923 | -------------------------- --------------------------
|
|---|
| 4924 | ! Name Definition Value Derivative Info. !
|
|---|
| 4925 | --------------------------------------------------------------------------------
|
|---|
| 4926 | ! R1 R(1,2) 1.3947 calculate D2E/DX2 analytically !
|
|---|
| 4927 | ! R2 R(1,6) 1.3969 calculate D2E/DX2 analytically !
|
|---|
| 4928 | ! R3 R(1,7) 1.0855 calculate D2E/DX2 analytically !
|
|---|
| 4929 | ! R4 R(2,3) 1.3983 calculate D2E/DX2 analytically !
|
|---|
| 4930 | ! R5 R(2,8) 1.0833 calculate D2E/DX2 analytically !
|
|---|
| 4931 | ! R6 R(3,4) 1.3998 calculate D2E/DX2 analytically !
|
|---|
| 4932 | ! R7 R(3,12) 1.4266 calculate D2E/DX2 analytically !
|
|---|
| 4933 | ! R8 R(4,5) 1.395 calculate D2E/DX2 analytically !
|
|---|
| 4934 | ! R9 R(4,9) 1.0848 calculate D2E/DX2 analytically !
|
|---|
| 4935 | ! R10 R(5,6) 1.3967 calculate D2E/DX2 analytically !
|
|---|
| 4936 | ! R11 R(5,10) 1.0855 calculate D2E/DX2 analytically !
|
|---|
| 4937 | ! R12 R(6,11) 1.0855 calculate D2E/DX2 analytically !
|
|---|
| 4938 | ! R13 R(12,13) 1.4054 calculate D2E/DX2 analytically !
|
|---|
| 4939 | ! R14 R(12,19) 1.3996 calculate D2E/DX2 analytically !
|
|---|
| 4940 | ! R15 R(13,15) 1.3647 calculate D2E/DX2 analytically !
|
|---|
| 4941 | ! R16 R(13,17) 1.4663 calculate D2E/DX2 analytically !
|
|---|
| 4942 | ! R17 R(14,19) 1.2433 calculate D2E/DX2 analytically !
|
|---|
| 4943 | ! R18 R(15,16) 1.4896 calculate D2E/DX2 analytically !
|
|---|
| 4944 | ! R19 R(15,18) 1.3891 calculate D2E/DX2 analytically !
|
|---|
| 4945 | ! R20 R(16,24) 1.09 calculate D2E/DX2 analytically !
|
|---|
| 4946 | ! R21 R(16,25) 1.0958 calculate D2E/DX2 analytically !
|
|---|
| 4947 | ! R22 R(16,26) 1.0941 calculate D2E/DX2 analytically !
|
|---|
| 4948 | ! R23 R(17,27) 1.089 calculate D2E/DX2 analytically !
|
|---|
| 4949 | ! R24 R(17,28) 1.0952 calculate D2E/DX2 analytically !
|
|---|
| 4950 | ! R25 R(17,29) 1.0891 calculate D2E/DX2 analytically !
|
|---|
| 4951 | ! R26 R(18,19) 1.4631 calculate D2E/DX2 analytically !
|
|---|
| 4952 | ! R27 R(18,30) 1.379 calculate D2E/DX2 analytically !
|
|---|
| 4953 | ! R28 R(20,21) 1.5287 calculate D2E/DX2 analytically !
|
|---|
| 4954 | ! R29 R(20,30) 1.2862 calculate D2E/DX2 analytically !
|
|---|
| 4955 | ! R30 R(20,31) 1.3841 calculate D2E/DX2 analytically !
|
|---|
| 4956 | ! R31 R(21,22) 1.4669 calculate D2E/DX2 analytically !
|
|---|
| 4957 | ! R32 R(21,32) 1.225 calculate D2E/DX2 analytically !
|
|---|
| 4958 | ! R33 R(22,23) 1.4129 calculate D2E/DX2 analytically !
|
|---|
| 4959 | ! R34 R(22,33) 1.3956 calculate D2E/DX2 analytically !
|
|---|
| 4960 | ! R35 R(23,31) 1.3887 calculate D2E/DX2 analytically !
|
|---|
| 4961 | ! R36 R(23,36) 1.3955 calculate D2E/DX2 analytically !
|
|---|
| 4962 | ! R37 R(31,38) 1.0252 calculate D2E/DX2 analytically !
|
|---|
| 4963 | ! R38 R(33,34) 1.3939 calculate D2E/DX2 analytically !
|
|---|
| 4964 | ! R39 R(33,40) 1.086 calculate D2E/DX2 analytically !
|
|---|
| 4965 | ! R40 R(34,35) 1.4057 calculate D2E/DX2 analytically !
|
|---|
| 4966 | ! R41 R(34,41) 1.0849 calculate D2E/DX2 analytically !
|
|---|
| 4967 | ! R42 R(35,36) 1.3975 calculate D2E/DX2 analytically !
|
|---|
| 4968 | ! R43 R(35,39) 1.0862 calculate D2E/DX2 analytically !
|
|---|
| 4969 | ! R44 R(36,37) 1.0849 calculate D2E/DX2 analytically !
|
|---|
| 4970 | ! A1 A(2,1,6) 120.4085 calculate D2E/DX2 analytically !
|
|---|
| 4971 | ! A2 A(2,1,7) 119.4349 calculate D2E/DX2 analytically !
|
|---|
| 4972 | ! A3 A(6,1,7) 120.1513 calculate D2E/DX2 analytically !
|
|---|
| 4973 | ! A4 A(1,2,3) 119.4166 calculate D2E/DX2 analytically !
|
|---|
| 4974 | ! A5 A(1,2,8) 120.9736 calculate D2E/DX2 analytically !
|
|---|
| 4975 | ! A6 A(3,2,8) 119.6096 calculate D2E/DX2 analytically !
|
|---|
| 4976 | ! A7 A(2,3,4) 120.5886 calculate D2E/DX2 analytically !
|
|---|
| 4977 | ! A8 A(2,3,12) 118.6449 calculate D2E/DX2 analytically !
|
|---|
| 4978 | ! A9 A(4,3,12) 120.7613 calculate D2E/DX2 analytically !
|
|---|
| 4979 | ! A10 A(3,4,5) 119.4274 calculate D2E/DX2 analytically !
|
|---|
| 4980 | ! A11 A(3,4,9) 119.8143 calculate D2E/DX2 analytically !
|
|---|
| 4981 | ! A12 A(5,4,9) 120.7572 calculate D2E/DX2 analytically !
|
|---|
| 4982 | ! A13 A(4,5,6) 120.3499 calculate D2E/DX2 analytically !
|
|---|
| 4983 | ! A14 A(4,5,10) 119.4321 calculate D2E/DX2 analytically !
|
|---|
| 4984 | ! A15 A(6,5,10) 120.2131 calculate D2E/DX2 analytically !
|
|---|
| 4985 | ! A16 A(1,6,5) 119.7929 calculate D2E/DX2 analytically !
|
|---|
| 4986 | ! A17 A(1,6,11) 120.1181 calculate D2E/DX2 analytically !
|
|---|
| 4987 | ! A18 A(5,6,11) 120.089 calculate D2E/DX2 analytically !
|
|---|
| 4988 | ! A19 A(3,12,13) 119.9674 calculate D2E/DX2 analytically !
|
|---|
| 4989 | ! A20 A(3,12,19) 123.9562 calculate D2E/DX2 analytically !
|
|---|
| 4990 | ! A21 A(13,12,19) 109.7784 calculate D2E/DX2 analytically !
|
|---|
| 4991 | ! A22 A(12,13,15) 107.3818 calculate D2E/DX2 analytically !
|
|---|
| 4992 | ! A23 A(12,13,17) 117.1152 calculate D2E/DX2 analytically !
|
|---|
| 4993 | ! A24 A(15,13,17) 123.0153 calculate D2E/DX2 analytically !
|
|---|
| 4994 | ! A25 A(13,15,16) 122.1387 calculate D2E/DX2 analytically !
|
|---|
| 4995 | ! A26 A(13,15,18) 110.3972 calculate D2E/DX2 analytically !
|
|---|
| 4996 | ! A27 A(16,15,18) 127.4506 calculate D2E/DX2 analytically !
|
|---|
| 4997 | ! A28 A(15,16,24) 108.4794 calculate D2E/DX2 analytically !
|
|---|
| 4998 | ! A29 A(15,16,25) 111.3789 calculate D2E/DX2 analytically !
|
|---|
| 4999 | ! A30 A(15,16,26) 111.4191 calculate D2E/DX2 analytically !
|
|---|
| 5000 | ! A31 A(24,16,25) 108.408 calculate D2E/DX2 analytically !
|
|---|
| 5001 | ! A32 A(24,16,26) 109.2472 calculate D2E/DX2 analytically !
|
|---|
| 5002 | ! A33 A(25,16,26) 107.8468 calculate D2E/DX2 analytically !
|
|---|
| 5003 | ! A34 A(13,17,27) 108.1033 calculate D2E/DX2 analytically !
|
|---|
| 5004 | ! A35 A(13,17,28) 111.1697 calculate D2E/DX2 analytically !
|
|---|
| 5005 | ! A36 A(13,17,29) 109.3967 calculate D2E/DX2 analytically !
|
|---|
| 5006 | ! A37 A(27,17,28) 109.8672 calculate D2E/DX2 analytically !
|
|---|
| 5007 | ! A38 A(27,17,29) 108.5595 calculate D2E/DX2 analytically !
|
|---|
| 5008 | ! A39 A(28,17,29) 109.6903 calculate D2E/DX2 analytically !
|
|---|
| 5009 | ! A40 A(15,18,19) 106.9274 calculate D2E/DX2 analytically !
|
|---|
| 5010 | ! A41 A(15,18,30) 120.8792 calculate D2E/DX2 analytically !
|
|---|
| 5011 | ! A42 A(19,18,30) 132.1815 calculate D2E/DX2 analytically !
|
|---|
| 5012 | ! A43 A(12,19,14) 122.5708 calculate D2E/DX2 analytically !
|
|---|
| 5013 | ! A44 A(12,19,18) 105.0925 calculate D2E/DX2 analytically !
|
|---|
| 5014 | ! A45 A(14,19,18) 132.3048 calculate D2E/DX2 analytically !
|
|---|
| 5015 | ! A46 A(21,20,30) 121.9304 calculate D2E/DX2 analytically !
|
|---|
| 5016 | ! A47 A(21,20,31) 106.8234 calculate D2E/DX2 analytically !
|
|---|
| 5017 | ! A48 A(30,20,31) 131.2447 calculate D2E/DX2 analytically !
|
|---|
| 5018 | ! A49 A(20,21,22) 104.5799 calculate D2E/DX2 analytically !
|
|---|
| 5019 | ! A50 A(20,21,32) 125.8267 calculate D2E/DX2 analytically !
|
|---|
| 5020 | ! A51 A(22,21,32) 129.5934 calculate D2E/DX2 analytically !
|
|---|
| 5021 | ! A52 A(21,22,23) 107.5142 calculate D2E/DX2 analytically !
|
|---|
| 5022 | ! A53 A(21,22,33) 131.5128 calculate D2E/DX2 analytically !
|
|---|
| 5023 | ! A54 A(23,22,33) 120.9728 calculate D2E/DX2 analytically !
|
|---|
| 5024 | ! A55 A(22,23,31) 110.396 calculate D2E/DX2 analytically !
|
|---|
| 5025 | ! A56 A(22,23,36) 120.7578 calculate D2E/DX2 analytically !
|
|---|
| 5026 | ! A57 A(31,23,36) 128.846 calculate D2E/DX2 analytically !
|
|---|
| 5027 | ! A58 A(18,30,20) 126.6712 calculate D2E/DX2 analytically !
|
|---|
| 5028 | ! A59 A(20,31,23) 110.6797 calculate D2E/DX2 analytically !
|
|---|
| 5029 | ! A60 A(20,31,38) 121.0514 calculate D2E/DX2 analytically !
|
|---|
| 5030 | ! A61 A(23,31,38) 128.0783 calculate D2E/DX2 analytically !
|
|---|
| 5031 | ! A62 A(22,33,34) 118.656 calculate D2E/DX2 analytically !
|
|---|
| 5032 | ! A63 A(22,33,40) 119.9941 calculate D2E/DX2 analytically !
|
|---|
| 5033 | ! A64 A(34,33,40) 121.3499 calculate D2E/DX2 analytically !
|
|---|
| 5034 | ! A65 A(33,34,35) 119.9206 calculate D2E/DX2 analytically !
|
|---|
| 5035 | ! A66 A(33,34,41) 120.3305 calculate D2E/DX2 analytically !
|
|---|
| 5036 | ! A67 A(35,34,41) 119.7489 calculate D2E/DX2 analytically !
|
|---|
| 5037 | ! A68 A(34,35,36) 122.1539 calculate D2E/DX2 analytically !
|
|---|
| 5038 | ! A69 A(34,35,39) 119.121 calculate D2E/DX2 analytically !
|
|---|
| 5039 | ! A70 A(36,35,39) 118.7251 calculate D2E/DX2 analytically !
|
|---|
| 5040 | ! A71 A(23,36,35) 117.5387 calculate D2E/DX2 analytically !
|
|---|
| 5041 | ! A72 A(23,36,37) 121.3203 calculate D2E/DX2 analytically !
|
|---|
| 5042 | ! A73 A(35,36,37) 121.141 calculate D2E/DX2 analytically !
|
|---|
| 5043 | ! D1 D(6,1,2,3) -1.1452 calculate D2E/DX2 analytically !
|
|---|
| 5044 | ! D2 D(6,1,2,8) 179.0082 calculate D2E/DX2 analytically !
|
|---|
| 5045 | ! D3 D(7,1,2,3) 179.688 calculate D2E/DX2 analytically !
|
|---|
| 5046 | ! D4 D(7,1,2,8) -0.1586 calculate D2E/DX2 analytically !
|
|---|
| 5047 | ! D5 D(2,1,6,5) 0.6777 calculate D2E/DX2 analytically !
|
|---|
| 5048 | ! D6 D(2,1,6,11) -179.2559 calculate D2E/DX2 analytically !
|
|---|
| 5049 | ! D7 D(7,1,6,5) 179.8385 calculate D2E/DX2 analytically !
|
|---|
| 5050 | ! D8 D(7,1,6,11) -0.0951 calculate D2E/DX2 analytically !
|
|---|
| 5051 | ! D9 D(1,2,3,4) 0.4325 calculate D2E/DX2 analytically !
|
|---|
| 5052 | ! D10 D(1,2,3,12) -178.7439 calculate D2E/DX2 analytically !
|
|---|
| 5053 | ! D11 D(8,2,3,4) -179.7188 calculate D2E/DX2 analytically !
|
|---|
| 5054 | ! D12 D(8,2,3,12) 1.1049 calculate D2E/DX2 analytically !
|
|---|
| 5055 | ! D13 D(2,3,4,5) 0.7428 calculate D2E/DX2 analytically !
|
|---|
| 5056 | ! D14 D(2,3,4,9) -178.8699 calculate D2E/DX2 analytically !
|
|---|
| 5057 | ! D15 D(12,3,4,5) 179.9016 calculate D2E/DX2 analytically !
|
|---|
| 5058 | ! D16 D(12,3,4,9) 0.2889 calculate D2E/DX2 analytically !
|
|---|
| 5059 | ! D17 D(2,3,12,13) -146.0868 calculate D2E/DX2 analytically !
|
|---|
| 5060 | ! D18 D(2,3,12,19) 64.6881 calculate D2E/DX2 analytically !
|
|---|
| 5061 | ! D19 D(4,3,12,13) 34.7383 calculate D2E/DX2 analytically !
|
|---|
| 5062 | ! D20 D(4,3,12,19) -114.4868 calculate D2E/DX2 analytically !
|
|---|
| 5063 | ! D21 D(3,4,5,6) -1.2173 calculate D2E/DX2 analytically !
|
|---|
| 5064 | ! D22 D(3,4,5,10) 179.5863 calculate D2E/DX2 analytically !
|
|---|
| 5065 | ! D23 D(9,4,5,6) 178.3917 calculate D2E/DX2 analytically !
|
|---|
| 5066 | ! D24 D(9,4,5,10) -0.8047 calculate D2E/DX2 analytically !
|
|---|
| 5067 | ! D25 D(4,5,6,1) 0.5157 calculate D2E/DX2 analytically !
|
|---|
| 5068 | ! D26 D(4,5,6,11) -179.5507 calculate D2E/DX2 analytically !
|
|---|
| 5069 | ! D27 D(10,5,6,1) 179.7058 calculate D2E/DX2 analytically !
|
|---|
| 5070 | ! D28 D(10,5,6,11) -0.3606 calculate D2E/DX2 analytically !
|
|---|
| 5071 | ! D29 D(3,12,13,15) -160.0109 calculate D2E/DX2 analytically !
|
|---|
| 5072 | ! D30 D(3,12,13,17) 56.6941 calculate D2E/DX2 analytically !
|
|---|
| 5073 | ! D31 D(19,12,13,15) -6.8197 calculate D2E/DX2 analytically !
|
|---|
| 5074 | ! D32 D(19,12,13,17) -150.1148 calculate D2E/DX2 analytically !
|
|---|
| 5075 | ! D33 D(3,12,19,14) -21.1678 calculate D2E/DX2 analytically !
|
|---|
| 5076 | ! D34 D(3,12,19,18) 157.0118 calculate D2E/DX2 analytically !
|
|---|
| 5077 | ! D35 D(13,12,19,14) -173.0654 calculate D2E/DX2 analytically !
|
|---|
| 5078 | ! D36 D(13,12,19,18) 5.1142 calculate D2E/DX2 analytically !
|
|---|
| 5079 | ! D37 D(12,13,15,16) -173.0038 calculate D2E/DX2 analytically !
|
|---|
| 5080 | ! D38 D(12,13,15,18) 5.7511 calculate D2E/DX2 analytically !
|
|---|
| 5081 | ! D39 D(17,13,15,16) -32.383 calculate D2E/DX2 analytically !
|
|---|
| 5082 | ! D40 D(17,13,15,18) 146.3719 calculate D2E/DX2 analytically !
|
|---|
| 5083 | ! D41 D(12,13,17,27) -173.5383 calculate D2E/DX2 analytically !
|
|---|
| 5084 | ! D42 D(12,13,17,28) 65.7966 calculate D2E/DX2 analytically !
|
|---|
| 5085 | ! D43 D(12,13,17,29) -55.4963 calculate D2E/DX2 analytically !
|
|---|
| 5086 | ! D44 D(15,13,17,27) 49.3243 calculate D2E/DX2 analytically !
|
|---|
| 5087 | ! D45 D(15,13,17,28) -71.3408 calculate D2E/DX2 analytically !
|
|---|
| 5088 | ! D46 D(15,13,17,29) 167.3663 calculate D2E/DX2 analytically !
|
|---|
| 5089 | ! D47 D(13,15,16,24) -171.3832 calculate D2E/DX2 analytically !
|
|---|
| 5090 | ! D48 D(13,15,16,25) 69.3826 calculate D2E/DX2 analytically !
|
|---|
| 5091 | ! D49 D(13,15,16,26) -51.0884 calculate D2E/DX2 analytically !
|
|---|
| 5092 | ! D50 D(18,15,16,24) 10.0869 calculate D2E/DX2 analytically !
|
|---|
| 5093 | ! D51 D(18,15,16,25) -109.1472 calculate D2E/DX2 analytically !
|
|---|
| 5094 | ! D52 D(18,15,16,26) 130.3817 calculate D2E/DX2 analytically !
|
|---|
| 5095 | ! D53 D(13,15,18,19) -2.5894 calculate D2E/DX2 analytically !
|
|---|
| 5096 | ! D54 D(13,15,18,30) 176.3007 calculate D2E/DX2 analytically !
|
|---|
| 5097 | ! D55 D(16,15,18,19) 176.0825 calculate D2E/DX2 analytically !
|
|---|
| 5098 | ! D56 D(16,15,18,30) -5.0275 calculate D2E/DX2 analytically !
|
|---|
| 5099 | ! D57 D(15,18,19,12) -1.5981 calculate D2E/DX2 analytically !
|
|---|
| 5100 | ! D58 D(15,18,19,14) 176.3275 calculate D2E/DX2 analytically !
|
|---|
| 5101 | ! D59 D(30,18,19,12) 179.6876 calculate D2E/DX2 analytically !
|
|---|
| 5102 | ! D60 D(30,18,19,14) -2.3869 calculate D2E/DX2 analytically !
|
|---|
| 5103 | ! D61 D(15,18,30,20) 177.6735 calculate D2E/DX2 analytically !
|
|---|
| 5104 | ! D62 D(19,18,30,20) -3.7595 calculate D2E/DX2 analytically !
|
|---|
| 5105 | ! D63 D(30,20,21,22) -179.8553 calculate D2E/DX2 analytically !
|
|---|
| 5106 | ! D64 D(30,20,21,32) 0.2063 calculate D2E/DX2 analytically !
|
|---|
| 5107 | ! D65 D(31,20,21,22) 0.5402 calculate D2E/DX2 analytically !
|
|---|
| 5108 | ! D66 D(31,20,21,32) -179.3982 calculate D2E/DX2 analytically !
|
|---|
| 5109 | ! D67 D(21,20,30,18) -179.2576 calculate D2E/DX2 analytically !
|
|---|
| 5110 | ! D68 D(31,20,30,18) 0.2389 calculate D2E/DX2 analytically !
|
|---|
| 5111 | ! D69 D(21,20,31,23) -0.8373 calculate D2E/DX2 analytically !
|
|---|
| 5112 | ! D70 D(21,20,31,38) -176.2073 calculate D2E/DX2 analytically !
|
|---|
| 5113 | ! D71 D(30,20,31,23) 179.6091 calculate D2E/DX2 analytically !
|
|---|
| 5114 | ! D72 D(30,20,31,38) 4.2391 calculate D2E/DX2 analytically !
|
|---|
| 5115 | ! D73 D(20,21,22,23) -0.0628 calculate D2E/DX2 analytically !
|
|---|
| 5116 | ! D74 D(20,21,22,33) 179.78 calculate D2E/DX2 analytically !
|
|---|
| 5117 | ! D75 D(32,21,22,23) 179.8723 calculate D2E/DX2 analytically !
|
|---|
| 5118 | ! D76 D(32,21,22,33) -0.2848 calculate D2E/DX2 analytically !
|
|---|
| 5119 | ! D77 D(21,22,23,31) -0.4436 calculate D2E/DX2 analytically !
|
|---|
| 5120 | ! D78 D(21,22,23,36) 179.7123 calculate D2E/DX2 analytically !
|
|---|
| 5121 | ! D79 D(33,22,23,31) 179.6936 calculate D2E/DX2 analytically !
|
|---|
| 5122 | ! D80 D(33,22,23,36) -0.1505 calculate D2E/DX2 analytically !
|
|---|
| 5123 | ! D81 D(21,22,33,34) -179.7434 calculate D2E/DX2 analytically !
|
|---|
| 5124 | ! D82 D(21,22,33,40) 0.1853 calculate D2E/DX2 analytically !
|
|---|
| 5125 | ! D83 D(23,22,33,34) 0.0818 calculate D2E/DX2 analytically !
|
|---|
| 5126 | ! D84 D(23,22,33,40) -179.9895 calculate D2E/DX2 analytically !
|
|---|
| 5127 | ! D85 D(22,23,31,20) 0.8293 calculate D2E/DX2 analytically !
|
|---|
| 5128 | ! D86 D(22,23,31,38) 175.7893 calculate D2E/DX2 analytically !
|
|---|
| 5129 | ! D87 D(36,23,31,20) -179.3427 calculate D2E/DX2 analytically !
|
|---|
| 5130 | ! D88 D(36,23,31,38) -4.3827 calculate D2E/DX2 analytically !
|
|---|
| 5131 | ! D89 D(22,23,36,35) 0.0982 calculate D2E/DX2 analytically !
|
|---|
| 5132 | ! D90 D(22,23,36,37) -179.9431 calculate D2E/DX2 analytically !
|
|---|
| 5133 | ! D91 D(31,23,36,35) -179.7143 calculate D2E/DX2 analytically !
|
|---|
| 5134 | ! D92 D(31,23,36,37) 0.2445 calculate D2E/DX2 analytically !
|
|---|
| 5135 | ! D93 D(22,33,34,35) 0.0325 calculate D2E/DX2 analytically !
|
|---|
| 5136 | ! D94 D(22,33,34,41) 179.9934 calculate D2E/DX2 analytically !
|
|---|
| 5137 | ! D95 D(40,33,34,35) -179.8952 calculate D2E/DX2 analytically !
|
|---|
| 5138 | ! D96 D(40,33,34,41) 0.0657 calculate D2E/DX2 analytically !
|
|---|
| 5139 | ! D97 D(33,34,35,36) -0.0836 calculate D2E/DX2 analytically !
|
|---|
| 5140 | ! D98 D(33,34,35,39) 179.9407 calculate D2E/DX2 analytically !
|
|---|
| 5141 | ! D99 D(41,34,35,36) 179.9553 calculate D2E/DX2 analytically !
|
|---|
| 5142 | ! D100 D(41,34,35,39) -0.0204 calculate D2E/DX2 analytically !
|
|---|
| 5143 | ! D101 D(34,35,36,23) 0.017 calculate D2E/DX2 analytically !
|
|---|
| 5144 | ! D102 D(34,35,36,37) -179.9418 calculate D2E/DX2 analytically !
|
|---|
| 5145 | ! D103 D(39,35,36,23) 179.9928 calculate D2E/DX2 analytically !
|
|---|
| 5146 | ! D104 D(39,35,36,37) 0.034 calculate D2E/DX2 analytically !
|
|---|
| 5147 | --------------------------------------------------------------------------------
|
|---|
| 5148 | Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
|
|---|
| 5149 | Number of steps in this run= 2 maximum allowed number of steps= 2.
|
|---|
| 5150 | GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
|
|---|
| 5151 |
|
|---|
| 5152 | Input orientation:
|
|---|
| 5153 | ---------------------------------------------------------------------
|
|---|
| 5154 | Center Atomic Atomic Coordinates (Angstroms)
|
|---|
| 5155 | Number Number Type X Y Z
|
|---|
| 5156 | ---------------------------------------------------------------------
|
|---|
| 5157 | 1 6 0 0.378261 -3.283265 -0.747458
|
|---|
| 5158 | 2 6 0 1.724651 -3.536844 -0.486424
|
|---|
| 5159 | 3 6 0 2.161259 -3.632069 0.838525
|
|---|
| 5160 | 4 6 0 1.258730 -3.484276 1.898319
|
|---|
| 5161 | 5 6 0 -0.089655 -3.255480 1.623434
|
|---|
| 5162 | 6 6 0 -0.532561 -3.149070 0.303093
|
|---|
| 5163 | 7 1 0 0.039919 -3.204217 -1.775898
|
|---|
| 5164 | 8 1 0 2.435942 -3.658369 -1.294424
|
|---|
| 5165 | 9 1 0 1.614253 -3.542238 2.921599
|
|---|
| 5166 | 10 1 0 -0.790745 -3.147591 2.445170
|
|---|
| 5167 | 11 1 0 -1.581484 -2.963748 0.094228
|
|---|
| 5168 | 12 7 0 3.546670 -3.864866 1.087015
|
|---|
| 5169 | 13 7 0 3.941431 -4.637931 2.192367
|
|---|
| 5170 | 14 8 0 4.416830 -2.078698 -0.109151
|
|---|
| 5171 | 15 6 0 5.246438 -4.337179 2.455023
|
|---|
| 5172 | 16 6 0 6.042874 -5.082888 3.469237
|
|---|
| 5173 | 17 6 0 3.400906 -5.997866 2.284034
|
|---|
| 5174 | 18 6 0 5.677705 -3.299060 1.639040
|
|---|
| 5175 | 19 6 0 4.563274 -2.962800 0.752640
|
|---|
| 5176 | 20 6 0 7.470616 -1.842007 1.058340
|
|---|
| 5177 | 21 6 0 8.897007 -1.346707 1.296783
|
|---|
| 5178 | 22 6 0 9.099974 -0.304367 0.284783
|
|---|
| 5179 | 23 6 0 7.908719 -0.205317 -0.468444
|
|---|
| 5180 | 24 1 0 6.993517 -4.568082 3.608701
|
|---|
| 5181 | 25 1 0 6.249263 -6.107620 3.140430
|
|---|
| 5182 | 26 1 0 5.518299 -5.137557 4.427822
|
|---|
| 5183 | 27 1 0 3.703921 -6.418613 3.241718
|
|---|
| 5184 | 28 1 0 3.771349 -6.626608 1.467336
|
|---|
| 5185 | 29 1 0 2.313065 -5.957636 2.251724
|
|---|
| 5186 | 30 7 0 6.943767 -2.770013 1.776432
|
|---|
| 5187 | 31 7 0 6.969002 -1.119348 -0.010259
|
|---|
| 5188 | 32 8 0 9.665532 -1.760655 2.156280
|
|---|
| 5189 | 33 6 0 10.196540 0.512387 0.005162
|
|---|
| 5190 | 34 6 0 10.095194 1.434452 -1.035281
|
|---|
| 5191 | 35 6 0 8.904684 1.526631 -1.776982
|
|---|
| 5192 | 36 6 0 7.797965 0.715878 -1.510871
|
|---|
| 5193 | 37 1 0 6.887315 0.800299 -2.094516
|
|---|
| 5194 | 38 1 0 5.999001 -1.237954 -0.320044
|
|---|
| 5195 | 39 1 0 8.839558 2.250355 -2.584298
|
|---|
| 5196 | 40 1 0 11.104491 0.422704 0.594191
|
|---|
| 5197 | 41 1 0 10.930953 2.082905 -1.275972
|
|---|
| 5198 | ---------------------------------------------------------------------
|
|---|
| 5199 | Distance matrix (angstroms):
|
|---|
| 5200 | 1 2 3 4 5
|
|---|
| 5201 | 1 C 0.000000
|
|---|
| 5202 | 2 C 1.394707 0.000000
|
|---|
| 5203 | 3 C 2.411657 1.398279 0.000000
|
|---|
| 5204 | 4 C 2.795670 2.430401 1.399845 0.000000
|
|---|
| 5205 | 5 C 2.416784 2.796851 2.413403 1.395010 0.000000
|
|---|
| 5206 | 6 C 1.396876 2.422543 2.788663 2.421948 1.396706
|
|---|
| 5207 | 7 H 1.085547 2.147488 3.393869 3.881212 3.402187
|
|---|
| 5208 | 8 H 2.161927 1.083313 2.150724 3.407308 3.880059
|
|---|
| 5209 | 9 H 3.880300 3.409816 2.155571 1.084831 2.161196
|
|---|
| 5210 | 10 H 3.402625 3.882394 3.395638 2.147732 1.085550
|
|---|
| 5211 | 11 H 2.156646 3.405308 3.874113 3.404777 2.156184
|
|---|
| 5212 | 12 N 3.707070 2.429623 1.426642 2.457180 3.725850
|
|---|
| 5213 | 13 N 4.813925 3.647250 2.452276 2.935007 4.299362
|
|---|
| 5214 | 14 O 4.262448 3.084859 2.898043 3.997397 4.969415
|
|---|
| 5215 | 15 C 5.921635 4.657857 3.553671 4.115723 5.507767
|
|---|
| 5216 | 16 C 7.287456 6.056779 4.908408 5.283122 6.659905
|
|---|
| 5217 | 17 C 5.069062 4.067173 3.036975 3.325031 4.487883
|
|---|
| 5218 | 18 C 5.812033 4.494527 3.621755 4.430448 5.767546
|
|---|
| 5219 | 19 C 4.457278 3.150014 2.494990 3.536174 4.742752
|
|---|
| 5220 | 20 C 7.459198 6.186669 5.607308 6.479979 7.712000
|
|---|
| 5221 | 21 C 8.972080 7.708387 7.127635 7.954516 9.192944
|
|---|
| 5222 | 22 C 9.274030 8.089441 7.715309 8.613967 9.744247
|
|---|
| 5223 | 23 C 8.139989 7.024393 6.817924 7.783026 8.812119
|
|---|
| 5224 | 24 H 8.024244 6.752367 5.648072 6.081761 7.472318
|
|---|
| 5225 | 25 H 7.586918 6.343112 5.304611 5.773230 7.114623
|
|---|
| 5226 | 26 H 7.526083 6.411230 5.139968 5.222610 6.546446
|
|---|
| 5227 | 27 H 6.066626 5.110885 3.989984 4.048952 5.197641
|
|---|
| 5228 | 28 H 5.253218 4.189606 3.457609 4.046387 5.127984
|
|---|
| 5229 | 29 H 4.459913 3.701881 2.725516 2.711831 3.670076
|
|---|
| 5230 | 30 N 7.052611 5.740010 4.949262 5.731027 7.051817
|
|---|
| 5231 | 31 N 6.975950 5.794328 5.490774 6.468598 7.553586
|
|---|
| 5232 | 32 O 9.849033 8.555485 7.845558 8.585554 9.883426
|
|---|
| 5233 | 33 C 10.553294 9.402703 9.079468 9.972051 11.073456
|
|---|
| 5234 | 34 C 10.805484 9.750949 9.598338 10.530099 11.523688
|
|---|
| 5235 | 35 C 9.843521 8.880157 8.884078 9.852798 10.739160
|
|---|
| 5236 | 36 C 8.463330 7.484670 7.496450 8.486782 9.370705
|
|---|
| 5237 | 37 H 7.801144 6.931801 7.112258 8.122886 8.885415
|
|---|
| 5238 | 38 H 5.996557 4.856196 4.669296 5.695372 6.702182
|
|---|
| 5239 | 39 H 10.275626 9.408222 9.535109 10.509462 11.302658
|
|---|
| 5240 | 40 H 11.427434 10.238513 9.822539 10.672593 11.827818
|
|---|
| 5241 | 41 H 11.850503 10.814849 10.678931 11.602652 12.584066
|
|---|
| 5242 | 6 7 8 9 10
|
|---|
| 5243 | 6 C 0.000000
|
|---|
| 5244 | 7 H 2.157077 0.000000
|
|---|
| 5245 | 8 H 3.409319 2.485759 0.000000
|
|---|
| 5246 | 9 H 3.408807 4.965810 4.296919 0.000000
|
|---|
| 5247 | 10 H 2.157581 4.302398 4.965579 2.483294 0.000000
|
|---|
| 5248 | 11 H 1.085453 2.486794 4.307036 4.305974 2.487166
|
|---|
| 5249 | 12 N 4.215095 4.574935 2.635832 2.684031 4.601331
|
|---|
| 5250 | 13 N 5.079632 5.746691 3.922212 2.673590 4.967748
|
|---|
| 5251 | 14 O 5.080563 4.816865 2.797168 4.379708 5.897960
|
|---|
| 5252 | 15 C 6.280066 6.803832 4.734767 3.747318 6.153275
|
|---|
| 5253 | 16 C 7.549866 8.190013 6.142612 4.720826 7.175824
|
|---|
| 5254 | 17 C 5.245181 5.965212 4.382894 3.103019 5.071487
|
|---|
| 5255 | 18 C 6.354105 6.592073 4.386723 4.267990 6.520249
|
|---|
| 5256 | 19 C 5.119016 5.187729 3.033122 3.706327 5.618214
|
|---|
| 5257 | 20 C 8.144302 8.068691 5.846589 6.376481 8.478086
|
|---|
| 5258 | 21 C 9.651564 9.557182 7.335087 7.778104 9.920410
|
|---|
| 5259 | 22 C 10.043824 9.733454 7.625782 8.571618 10.515585
|
|---|
| 5260 | 23 C 8.973080 8.521787 6.523580 7.889724 9.634667
|
|---|
| 5261 | 24 H 8.341612 8.899806 6.755716 5.519144 7.997896
|
|---|
| 5262 | 25 H 7.924432 8.435400 6.340991 5.302112 7.668564
|
|---|
| 5263 | 26 H 7.588173 8.499211 6.665810 4.478317 6.906151
|
|---|
| 5264 | 27 H 6.105179 6.995264 5.459240 3.569695 5.615702
|
|---|
| 5265 | 28 H 5.654412 6.012894 4.268614 4.035007 5.820002
|
|---|
| 5266 | 29 H 4.447785 5.382401 4.228107 2.602156 4.191350
|
|---|
| 5267 | 30 N 7.629541 7.776290 5.526284 5.505584 7.772545
|
|---|
| 5268 | 31 N 7.777623 7.448245 5.352041 6.568069 8.387883
|
|---|
| 5269 | 32 O 10.457682 10.497539 8.232597 8.281477 10.551815
|
|---|
| 5270 | 33 C 11.340575 10.960942 8.905672 9.929816 11.835097
|
|---|
| 5271 | 34 C 11.651141 11.098392 9.201528 10.599561 12.313096
|
|---|
| 5272 | 35 C 10.735478 10.048133 8.304319 10.045919 11.561845
|
|---|
| 5273 | 36 C 9.360874 8.696244 6.923307 8.718753 10.214823
|
|---|
| 5274 | 37 H 8.740744 7.938796 6.350952 8.474917 9.754342
|
|---|
| 5275 | 38 H 6.833883 6.441766 4.416244 5.919796 7.575868
|
|---|
| 5276 | 39 H 11.194974 10.384580 8.808127 10.773768 12.131616
|
|---|
| 5277 | 40 H 12.176341 11.882618 9.765539 10.545246 12.556662
|
|---|
| 5278 | 41 H 12.699574 12.116856 10.253184 11.664594 13.364251
|
|---|
| 5279 | 11 12 13 14 15
|
|---|
| 5280 | 11 H 0.000000
|
|---|
| 5281 | 12 N 5.300528 0.000000
|
|---|
| 5282 | 13 N 6.140656 1.405442 0.000000
|
|---|
| 5283 | 14 O 6.066667 2.319135 3.474573 0.000000
|
|---|
| 5284 | 15 C 7.353922 2.232428 1.364728 3.516244 0.000000
|
|---|
| 5285 | 16 C 8.603039 3.659180 2.498890 4.947125 1.489639
|
|---|
| 5286 | 17 C 6.230997 2.450263 1.466286 4.703117 2.488595
|
|---|
| 5287 | 18 C 7.429313 2.272922 2.261281 2.476945 1.389068
|
|---|
| 5288 | 19 C 6.179932 1.399647 2.294681 1.243289 2.292103
|
|---|
| 5289 | 20 C 9.172149 4.414762 4.643097 3.277905 3.622647
|
|---|
| 5290 | 21 C 10.670508 5.917029 6.015975 4.752310 4.859125
|
|---|
| 5291 | 22 C 11.009185 6.645292 7.002086 5.023472 5.985253
|
|---|
| 5292 | 23 C 9.898964 5.902476 6.516698 3.978936 5.718975
|
|---|
| 5293 | 24 H 9.405107 4.328298 3.365428 5.163213 2.106318
|
|---|
| 5294 | 25 H 8.971280 4.068226 2.895668 5.490883 2.147068
|
|---|
| 5295 | 26 H 8.597232 4.082653 2.780899 5.581575 2.146265
|
|---|
| 5296 | 27 H 7.055373 3.345011 2.080475 5.529143 2.707511
|
|---|
| 5297 | 28 H 6.629840 2.796846 2.123543 4.856484 2.897050
|
|---|
| 5298 | 29 H 5.365227 2.694071 2.096836 5.004570 3.357363
|
|---|
| 5299 | 30 N 8.691791 3.635143 3.560356 3.227808 2.407783
|
|---|
| 5300 | 31 N 8.747773 4.522636 5.137915 2.728317 4.404461
|
|---|
| 5301 | 32 O 11.497602 6.558315 6.406665 5.725574 5.124073
|
|---|
| 5302 | 33 C 12.280606 8.034395 8.392617 6.334969 7.350076
|
|---|
| 5303 | 34 C 12.528557 8.687351 9.228235 6.741198 8.306887
|
|---|
| 5304 | 35 C 11.559612 8.122747 8.853893 5.993404 8.104128
|
|---|
| 5305 | 36 C 10.202453 6.767994 7.566379 4.605057 6.911729
|
|---|
| 5306 | 37 H 9.522562 6.560930 7.525286 4.281774 7.055810
|
|---|
| 5307 | 38 H 7.785482 3.859327 4.701663 1.804048 4.227592
|
|---|
| 5308 | 39 H 11.956566 8.881955 9.708586 6.665401 9.038853
|
|---|
| 5309 | 40 H 13.139709 8.703263 8.914797 7.174713 7.774057
|
|---|
| 5310 | 41 H 13.561240 9.771761 10.298176 7.817558 9.351551
|
|---|
| 5311 | 16 17 18 19 20
|
|---|
| 5312 | 16 C 0.000000
|
|---|
| 5313 | 17 C 3.036756 0.000000
|
|---|
| 5314 | 18 C 2.581669 3.589343 0.000000
|
|---|
| 5315 | 19 C 3.750185 3.592755 1.463123 0.000000
|
|---|
| 5316 | 20 C 4.284178 5.944411 2.382172 3.130857 0.000000
|
|---|
| 5317 | 21 C 5.179255 7.267398 3.780573 4.657155 1.528650
|
|---|
| 5318 | 22 C 6.505450 8.300139 4.744905 5.278996 2.370134
|
|---|
| 5319 | 23 C 6.540444 7.839013 4.357769 4.504083 2.280736
|
|---|
| 5320 | 24 H 1.090044 4.087282 2.687256 4.079227 3.763436
|
|---|
| 5321 | 25 H 1.095803 2.976339 3.235562 4.293482 4.901250
|
|---|
| 5322 | 26 H 1.094099 3.133578 3.344068 4.375911 5.101529
|
|---|
| 5323 | 27 H 2.703077 1.089039 4.024427 4.344725 6.316680
|
|---|
| 5324 | 28 H 3.398604 1.095235 3.838783 3.815943 6.061704
|
|---|
| 5325 | 29 H 4.019826 1.089065 4.331768 4.034815 6.705438
|
|---|
| 5326 | 30 N 3.004428 4.819601 1.379014 2.598473 1.286243
|
|---|
| 5327 | 31 N 5.354835 6.464907 3.023041 3.125358 1.384108
|
|---|
| 5328 | 32 O 5.087705 7.564114 4.305461 5.426638 2.455555
|
|---|
| 5329 | 33 C 7.782021 9.682834 6.133233 6.661031 3.752735
|
|---|
| 5330 | 34 C 8.898747 10.539007 7.005164 7.289350 4.691145
|
|---|
| 5331 | 35 C 8.910584 10.168651 6.735717 6.738087 4.630694
|
|---|
| 5332 | 36 C 7.842673 8.877488 5.526045 5.396238 3.640162
|
|---|
| 5333 | 37 H 8.141273 8.805781 5.675151 5.260074 4.154819
|
|---|
| 5334 | 38 H 5.398527 6.015652 2.861712 2.487379 2.104869
|
|---|
| 5335 | 39 H 9.911770 11.014206 7.657016 7.523214 5.647145
|
|---|
| 5336 | 40 H 8.012328 10.169784 6.662825 7.367107 4.306901
|
|---|
| 5337 | 41 H 9.887311 11.604917 8.065944 8.373873 5.729562
|
|---|
| 5338 | 21 22 23 24 25
|
|---|
| 5339 | 21 C 0.000000
|
|---|
| 5340 | 22 C 1.466906 0.000000
|
|---|
| 5341 | 23 C 2.322824 1.412887 0.000000
|
|---|
| 5342 | 24 H 4.398352 5.802143 6.041061 0.000000
|
|---|
| 5343 | 25 H 5.751163 7.068169 7.114417 1.772955 0.000000
|
|---|
| 5344 | 26 H 5.965703 7.304306 7.349457 1.780878 1.769946
|
|---|
| 5345 | 27 H 7.514995 8.674379 8.369628 3.792174 2.566270
|
|---|
| 5346 | 28 H 7.360626 8.352449 7.880231 4.382390 3.034576
|
|---|
| 5347 | 29 H 8.094497 9.049334 8.473478 5.067433 4.038062
|
|---|
| 5348 | 30 N 2.463943 3.599119 3.542353 2.567633 3.671845
|
|---|
| 5349 | 31 N 2.340354 2.300497 1.388688 4.999124 5.943713
|
|---|
| 5350 | 32 O 1.225038 2.437854 3.520602 4.138942 5.615652
|
|---|
| 5351 | 33 C 2.610230 1.395611 2.444079 7.004000 8.320780
|
|---|
| 5352 | 34 C 3.822174 2.399275 2.791204 8.198621 9.439840
|
|---|
| 5353 | 35 C 4.207631 2.764338 2.388276 8.354859 9.461183
|
|---|
| 5354 | 36 C 3.653091 2.441414 1.395537 7.401175 8.401976
|
|---|
| 5355 | 37 H 4.488810 3.431794 2.167636 7.833102 8.690864
|
|---|
| 5356 | 38 H 3.320301 3.294455 2.176094 5.245365 5.979226
|
|---|
| 5357 | 39 H 5.291970 3.850460 3.372481 9.394264 10.456475
|
|---|
| 5358 | 40 H 2.915036 2.154635 3.425866 7.134096 8.526529
|
|---|
| 5359 | 41 H 4.745339 3.389323 3.875818 9.143253 10.416695
|
|---|
| 5360 | 26 27 28 29 30
|
|---|
| 5361 | 26 H 0.000000
|
|---|
| 5362 | 27 H 2.517919 0.000000
|
|---|
| 5363 | 28 H 3.746143 1.787803 0.000000
|
|---|
| 5364 | 29 H 3.959982 1.768352 1.785884 0.000000
|
|---|
| 5365 | 30 N 3.829764 5.094697 5.003309 5.641830 0.000000
|
|---|
| 5366 | 31 N 6.160122 7.022700 6.537445 7.085432 2.432611
|
|---|
| 5367 | 32 O 5.810586 7.643007 7.674213 8.466554 2.927643
|
|---|
| 5368 | 33 C 8.565496 10.033352 9.715260 10.443056 4.948947
|
|---|
| 5369 | 34 C 9.694573 10.991438 10.546790 11.225368 5.959425
|
|---|
| 5370 | 35 C 9.714864 10.740679 10.166220 10.756122 5.910422
|
|---|
| 5371 | 36 C 8.644516 9.499961 8.887939 9.422157 4.866976
|
|---|
| 5372 | 37 H 8.925986 9.524814 8.806530 9.245715 5.266361
|
|---|
| 5373 | 38 H 6.162808 6.692739 6.098749 6.517324 2.763150
|
|---|
| 5374 | 39 H 10.713628 11.639082 10.995588 11.547871 6.914773
|
|---|
| 5375 | 40 H 8.764632 10.420242 10.209317 10.988418 5.376129
|
|---|
| 5376 | 41 H 10.675447 12.038078 11.603503 12.302965 6.983240
|
|---|
| 5377 | 31 32 33 34 35
|
|---|
| 5378 | 31 N 0.000000
|
|---|
| 5379 | 32 O 3.518016 0.000000
|
|---|
| 5380 | 33 C 3.616600 3.174271 0.000000
|
|---|
| 5381 | 34 C 4.164809 4.536449 1.393914 0.000000
|
|---|
| 5382 | 35 C 3.724161 5.182247 2.423555 1.405678 0.000000
|
|---|
| 5383 | 36 C 2.511388 4.803022 2.844807 2.453527 1.397484
|
|---|
| 5384 | 37 H 2.834757 5.687376 3.929696 3.437240 2.167525
|
|---|
| 5385 | 38 H 1.025152 4.455205 4.559472 4.942885 4.267153
|
|---|
| 5386 | 39 H 4.634604 6.264464 3.401064 2.154477 1.086176
|
|---|
| 5387 | 40 H 4.454834 3.045945 1.085989 2.167369 3.417640
|
|---|
| 5388 | 41 H 5.249144 5.306090 2.155735 1.084858 2.160143
|
|---|
| 5389 | 36 37 38 39 40
|
|---|
| 5390 | 36 C 0.000000
|
|---|
| 5391 | 37 H 1.084920 0.000000
|
|---|
| 5392 | 38 H 2.910637 2.844702 0.000000
|
|---|
| 5393 | 39 H 2.142844 2.480686 5.036260 0.000000
|
|---|
| 5394 | 40 H 3.930693 5.015605 5.446066 4.309642 0.000000
|
|---|
| 5395 | 41 H 3.426303 4.320429 6.022131 2.472588 2.506769
|
|---|
| 5396 | 41
|
|---|
| 5397 | 41 H 0.000000
|
|---|
| 5398 | Stoichiometry C19H16N4O2
|
|---|
| 5399 | Framework group C1[X(C19H16N4O2)]
|
|---|
| 5400 | Deg. of freedom 117
|
|---|
| 5401 | Full point group C1 NOp 1
|
|---|
| 5402 | Largest Abelian subgroup C1 NOp 1
|
|---|
| 5403 | Largest concise Abelian subgroup C1 NOp 1
|
|---|
| 5404 | Standard orientation:
|
|---|
| 5405 | ---------------------------------------------------------------------
|
|---|
| 5406 | Center Atomic Atomic Coordinates (Angstroms)
|
|---|
| 5407 | Number Number Type X Y Z
|
|---|
| 5408 | ---------------------------------------------------------------------
|
|---|
| 5409 | 1 6 0 4.554047 -2.693595 -0.552547
|
|---|
| 5410 | 2 6 0 3.541299 -1.778471 -0.839070
|
|---|
| 5411 | 3 6 0 3.404476 -0.634931 -0.046114
|
|---|
| 5412 | 4 6 0 4.278443 -0.399873 1.021826
|
|---|
| 5413 | 5 6 0 5.302510 -1.310547 1.282617
|
|---|
| 5414 | 6 6 0 5.440239 -2.460352 0.501741
|
|---|
| 5415 | 7 1 0 4.657350 -3.584023 -1.164822
|
|---|
| 5416 | 8 1 0 2.858964 -1.942304 -1.664385
|
|---|
| 5417 | 9 1 0 4.149509 0.482069 1.640221
|
|---|
| 5418 | 10 1 0 5.984439 -1.124880 2.106582
|
|---|
| 5419 | 11 1 0 6.234163 -3.169764 0.712995
|
|---|
| 5420 | 12 7 0 2.346140 0.276435 -0.337050
|
|---|
| 5421 | 13 7 0 2.531644 1.654993 -0.135967
|
|---|
| 5422 | 14 8 0 0.570446 -1.211576 -0.231601
|
|---|
| 5423 | 15 6 0 1.294446 2.224499 -0.049438
|
|---|
| 5424 | 16 6 0 1.104095 3.700664 0.011631
|
|---|
| 5425 | 17 6 0 3.655017 2.287110 -0.834862
|
|---|
| 5426 | 18 6 0 0.309123 1.245431 -0.058148
|
|---|
| 5427 | 19 6 0 0.987720 -0.040443 -0.221749
|
|---|
| 5428 | 20 6 0 -2.022328 0.772029 0.064194
|
|---|
| 5429 | 21 6 0 -3.460213 1.262846 0.232591
|
|---|
| 5430 | 22 6 0 -4.278268 0.048930 0.137686
|
|---|
| 5431 | 23 6 0 -3.401384 -1.039782 -0.067327
|
|---|
| 5432 | 24 1 0 0.056022 3.905115 0.230585
|
|---|
| 5433 | 25 1 0 1.357317 4.175902 -0.942733
|
|---|
| 5434 | 26 1 0 1.729410 4.152398 0.787499
|
|---|
| 5435 | 27 1 0 3.732549 3.316816 -0.488883
|
|---|
| 5436 | 28 1 0 3.506367 2.269191 -1.919814
|
|---|
| 5437 | 29 1 0 4.577426 1.766157 -0.582215
|
|---|
| 5438 | 30 7 0 -1.020295 1.577835 0.096236
|
|---|
| 5439 | 31 7 0 -2.085695 -0.598462 -0.118817
|
|---|
| 5440 | 32 8 0 -3.805443 2.425462 0.405385
|
|---|
| 5441 | 33 6 0 -5.657927 -0.145397 0.218349
|
|---|
| 5442 | 34 6 0 -6.158995 -1.440194 0.094143
|
|---|
| 5443 | 35 6 0 -5.277805 -2.516710 -0.107222
|
|---|
| 5444 | 36 6 0 -3.894157 -2.339518 -0.191373
|
|---|
| 5445 | 37 1 0 -3.229092 -3.182245 -0.348062
|
|---|
| 5446 | 38 1 0 -1.232577 -1.161484 -0.197135
|
|---|
| 5447 | 39 1 0 -5.682238 -3.520384 -0.201298
|
|---|
| 5448 | 40 1 0 -6.317365 0.702914 0.376101
|
|---|
| 5449 | 41 1 0 -7.226848 -1.622345 0.152706
|
|---|
| 5450 | ---------------------------------------------------------------------
|
|---|
| 5451 | Rotational constants (GHZ): 0.4430908 0.1138446 0.0933312
|
|---|
| 5452 | Standard basis: 6-31G(d,p) (6D, 7F)
|
|---|
| 5453 | There are 455 symmetry adapted cartesian basis functions of A symmetry.
|
|---|
| 5454 | There are 455 symmetry adapted basis functions of A symmetry.
|
|---|
| 5455 | 455 basis functions, 812 primitive gaussians, 455 cartesian basis functions
|
|---|
| 5456 | 87 alpha electrons 87 beta electrons
|
|---|
| 5457 | nuclear repulsion energy 2025.9837685056 Hartrees.
|
|---|
| 5458 | NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
|---|
| 5459 | Integral buffers will be 131072 words long.
|
|---|
| 5460 | Raffenetti 2 integral format.
|
|---|
| 5461 | Two-electron integral symmetry is turned on.
|
|---|
| 5462 | Force inversion solution in PCM.
|
|---|
| 5463 | ------------------------------------------------------------------------------
|
|---|
| 5464 | Polarizable Continuum Model (PCM)
|
|---|
| 5465 | =================================
|
|---|
| 5466 | Model : C-PCM.
|
|---|
| 5467 | Atomic radii : UFF (Universal Force Field).
|
|---|
| 5468 | Polarization charges : Total charges.
|
|---|
| 5469 | Charge compensation : None.
|
|---|
| 5470 | Solution method : Matrix inversion.
|
|---|
| 5471 | Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
|
|---|
| 5472 | Cavity algorithm : GePol (No added spheres)
|
|---|
| 5473 | Default sphere list used, NSphG= 41.
|
|---|
| 5474 | Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
|
|---|
| 5475 | Smoothing algorithm: York/Karplus (Gamma=1.0000).
|
|---|
| 5476 | Polarization charges: spherical gaussians, with
|
|---|
| 5477 | point-specific exponents (IZeta= 3).
|
|---|
| 5478 | Self-potential: point-specific (ISelfS= 7).
|
|---|
| 5479 | Self-field : sphere-specific E.n sum rule (ISelfD= 2).
|
|---|
| 5480 | 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
|
|---|
| 5481 | Cavity 1st derivative terms included.
|
|---|
| 5482 | 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
|
|---|
| 5483 | Cavity 2nd derivative terms included.
|
|---|
| 5484 | Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593
|
|---|
| 5485 | ------------------------------------------------------------------------------
|
|---|
| 5486 | One-electron integrals computed using PRISM.
|
|---|
| 5487 | NBasis= 455 RedAO= T EigKep= 3.83D-04 NBF= 455
|
|---|
| 5488 | NBsUse= 455 1.00D-06 EigRej= -1.00D+00 NBFU= 455
|
|---|
| 5489 | Initial guess from the checkpoint file: "L6_sob.chk"
|
|---|
| 5490 | B after Tr= -0.000000 0.000000 -0.000000
|
|---|
| 5491 | Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg.
|
|---|
| 5492 | Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
|
|---|
| 5493 | Inv3: Mode=1 IEnd= 30432675.
|
|---|
| 5494 | Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 760.
|
|---|
| 5495 | Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 3158 1773.
|
|---|
| 5496 | Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3147.
|
|---|
| 5497 | Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2236 480.
|
|---|
| 5498 | Error on total polarization charges = 0.01065
|
|---|
| 5499 | SCF Done: E(UB3LYP) = -1103.14404604 a.u. after 1 cycles
|
|---|
| 5500 | Convg = 0.4533D-07 1 Fock formations.
|
|---|
| 5501 | S**2 = -0.0000 -V/T = 2.0095
|
|---|
| 5502 | <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
|
|---|
| 5503 | <L.S>= 0.000000000000E+00
|
|---|
| 5504 | Annihilation of the first spin contaminant:
|
|---|
| 5505 | S**2 before annihilation -0.0000, after -0.0000
|
|---|
| 5506 | DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
|
|---|
| 5507 | Range of M.O.s used for correlation: 1 455
|
|---|
| 5508 | NBasis= 455 NAE= 87 NBE= 87 NFC= 0 NFV= 0
|
|---|
| 5509 | NROrb= 455 NOA= 87 NOB= 87 NVA= 368 NVB= 368
|
|---|
| 5510 | Symmetrizing basis deriv contribution to polar:
|
|---|
| 5511 | IMax=3 JMax=2 DiffMx= 0.00D+00
|
|---|
| 5512 | G2DrvN: will do 42 centers at a time, making 1 passes.
|
|---|
| 5513 | Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
|
|---|
| 5514 | NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526)
|
|---|
| 5515 | G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
|
|---|
| 5516 | End of G2Drv F.D. properties file 721 does not exist.
|
|---|
| 5517 | End of G2Drv F.D. properties file 722 does not exist.
|
|---|
| 5518 | End of G2Drv F.D. properties file 788 does not exist.
|
|---|
| 5519 | IDoAtm=11111111111111111111111111111111111111111
|
|---|
| 5520 | NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526)
|
|---|
| 5521 | Differentiating once with respect to electric field.
|
|---|
| 5522 | with respect to dipole field.
|
|---|
| 5523 | Differentiating once with respect to nuclear coordinates.
|
|---|
| 5524 | There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
|
|---|
| 5525 | 123 vectors produced by pass 0 Test12= 6.40D-14 1.00D-09 XBig12= 1.41D+03 1.92D+01.
|
|---|
| 5526 | AX will form 123 AO Fock derivatives at one time.
|
|---|
| 5527 | 123 vectors produced by pass 1 Test12= 6.40D-14 1.00D-09 XBig12= 1.62D+02 1.33D+00.
|
|---|
| 5528 | 123 vectors produced by pass 2 Test12= 6.40D-14 1.00D-09 XBig12= 1.33D+00 9.21D-02.
|
|---|
| 5529 | 123 vectors produced by pass 3 Test12= 6.40D-14 1.00D-09 XBig12= 4.74D-03 6.68D-03.
|
|---|
| 5530 | 123 vectors produced by pass 4 Test12= 6.40D-14 1.00D-09 XBig12= 1.01D-05 1.74D-04.
|
|---|
| 5531 | 103 vectors produced by pass 5 Test12= 6.40D-14 1.00D-09 XBig12= 1.32D-08 6.78D-06.
|
|---|
| 5532 | 22 vectors produced by pass 6 Test12= 6.40D-14 1.00D-09 XBig12= 1.26D-11 2.32D-07.
|
|---|
| 5533 | 3 vectors produced by pass 7 Test12= 6.40D-14 1.00D-09 XBig12= 1.41D-14 8.25D-09.
|
|---|
| 5534 | InvSVY: IOpt=1 It= 1 EMax= 4.26D-14
|
|---|
| 5535 | Solved reduced A of dimension 743 with 126 vectors.
|
|---|
| 5536 | Isotropic polarizability for W= 0.000000 360.22 Bohr**3.
|
|---|
| 5537 | End of Minotr F.D. properties file 721 does not exist.
|
|---|
| 5538 | End of Minotr F.D. properties file 722 does not exist.
|
|---|
| 5539 | End of Minotr F.D. properties file 788 does not exist.
|
|---|
| 5540 |
|
|---|
| 5541 | **********************************************************************
|
|---|
| 5542 |
|
|---|
| 5543 | Population analysis using the SCF density.
|
|---|
| 5544 |
|
|---|
| 5545 | **********************************************************************
|
|---|
| 5546 |
|
|---|
| 5547 | Orbital symmetries:
|
|---|
| 5548 | Alpha Orbitals:
|
|---|
| 5549 | Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5550 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5551 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5552 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5553 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5554 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5555 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5556 | (A) (A) (A)
|
|---|
| 5557 | Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5558 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5559 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5560 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5561 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5562 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5563 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5564 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5565 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5566 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5567 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5568 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5569 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5570 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5571 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5572 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5573 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5574 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5575 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5576 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5577 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5578 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5579 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5580 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5581 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5582 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5583 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5584 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5585 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5586 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5587 | (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5588 | Beta Orbitals:
|
|---|
| 5589 | Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5590 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5591 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5592 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5593 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5594 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5595 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5596 | (A) (A) (A)
|
|---|
| 5597 | Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5598 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5599 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5600 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5601 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5602 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5603 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5604 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5605 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5606 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5607 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5608 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5609 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5610 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5611 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5612 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5613 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5614 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5615 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5616 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5617 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5618 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5619 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5620 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5621 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5622 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5623 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5624 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5625 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5626 | (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5627 | (A) (A) (A) (A) (A) (A) (A) (A)
|
|---|
| 5628 | The electronic state is 1-A.
|
|---|
| 5629 | Alpha occ. eigenvalues -- -19.14180 -19.12873 -14.42605 -14.41714 -14.36347
|
|---|
| 5630 | Alpha occ. eigenvalues -- -14.34165 -10.29918 -10.27661 -10.26501 -10.25494
|
|---|
| 5631 | Alpha occ. eigenvalues -- -10.24494 -10.24229 -10.23464 -10.22587 -10.20527
|
|---|
| 5632 | Alpha occ. eigenvalues -- -10.20502 -10.20306 -10.20107 -10.20044 -10.19954
|
|---|
| 5633 | Alpha occ. eigenvalues -- -10.19912 -10.19773 -10.19763 -10.19241 -10.19180
|
|---|
| 5634 | Alpha occ. eigenvalues -- -1.08062 -1.03802 -1.02213 -0.98362 -0.92162
|
|---|
| 5635 | Alpha occ. eigenvalues -- -0.89712 -0.85099 -0.84978 -0.81317 -0.77305
|
|---|
| 5636 | Alpha occ. eigenvalues -- -0.76476 -0.75657 -0.74426 -0.72189 -0.70826
|
|---|
| 5637 | Alpha occ. eigenvalues -- -0.68795 -0.64497 -0.62553 -0.61717 -0.60921
|
|---|
| 5638 | Alpha occ. eigenvalues -- -0.58023 -0.57072 -0.55560 -0.54686 -0.53444
|
|---|
| 5639 | Alpha occ. eigenvalues -- -0.51654 -0.50200 -0.49440 -0.48980 -0.47424
|
|---|
| 5640 | Alpha occ. eigenvalues -- -0.46018 -0.45449 -0.44968 -0.44610 -0.44495
|
|---|
| 5641 | Alpha occ. eigenvalues -- -0.44019 -0.43332 -0.43032 -0.42891 -0.42550
|
|---|
| 5642 | Alpha occ. eigenvalues -- -0.42410 -0.41708 -0.41351 -0.39673 -0.38050
|
|---|
| 5643 | Alpha occ. eigenvalues -- -0.37445 -0.37217 -0.36788 -0.36683 -0.35648
|
|---|
| 5644 | Alpha occ. eigenvalues -- -0.35548 -0.34698 -0.32426 -0.30030 -0.28490
|
|---|
| 5645 | Alpha occ. eigenvalues -- -0.26661 -0.26354 -0.25895 -0.25101 -0.24388
|
|---|
| 5646 | Alpha occ. eigenvalues -- -0.23079 -0.19749
|
|---|
| 5647 | Alpha virt. eigenvalues -- -0.08615 -0.02988 -0.01336 -0.01110 -0.00113
|
|---|
| 5648 | Alpha virt. eigenvalues -- 0.02058 0.07315 0.09025 0.09709 0.10271
|
|---|
| 5649 | Alpha virt. eigenvalues -- 0.11449 0.13024 0.13242 0.13984 0.14144
|
|---|
| 5650 | Alpha virt. eigenvalues -- 0.14705 0.15113 0.15502 0.15618 0.16096
|
|---|
| 5651 | Alpha virt. eigenvalues -- 0.17032 0.17096 0.17327 0.17371 0.18391
|
|---|
| 5652 | Alpha virt. eigenvalues -- 0.18753 0.19192 0.19957 0.20583 0.22098
|
|---|
| 5653 | Alpha virt. eigenvalues -- 0.23033 0.23506 0.25079 0.26507 0.26668
|
|---|
| 5654 | Alpha virt. eigenvalues -- 0.28157 0.28919 0.29489 0.29737 0.30250
|
|---|
| 5655 | Alpha virt. eigenvalues -- 0.32904 0.33636 0.34338 0.34414 0.35668
|
|---|
| 5656 | Alpha virt. eigenvalues -- 0.39684 0.40826 0.40948 0.42876 0.45334
|
|---|
| 5657 | Alpha virt. eigenvalues -- 0.45951 0.47726 0.49381 0.50130 0.50190
|
|---|
| 5658 | Alpha virt. eigenvalues -- 0.50357 0.50903 0.51452 0.51917 0.52595
|
|---|
| 5659 | Alpha virt. eigenvalues -- 0.54105 0.54180 0.54697 0.55153 0.55564
|
|---|
| 5660 | Alpha virt. eigenvalues -- 0.56005 0.56500 0.56937 0.57728 0.58241
|
|---|
| 5661 | Alpha virt. eigenvalues -- 0.58545 0.58952 0.59471 0.59708 0.60243
|
|---|
| 5662 | Alpha virt. eigenvalues -- 0.60577 0.60702 0.60743 0.61164 0.61334
|
|---|
| 5663 | Alpha virt. eigenvalues -- 0.62476 0.63367 0.64019 0.64741 0.65639
|
|---|
| 5664 | Alpha virt. eigenvalues -- 0.65978 0.66908 0.67351 0.68660 0.68947
|
|---|
| 5665 | Alpha virt. eigenvalues -- 0.70065 0.70588 0.71476 0.74316 0.75062
|
|---|
| 5666 | Alpha virt. eigenvalues -- 0.76194 0.76803 0.79044 0.79449 0.80297
|
|---|
| 5667 | Alpha virt. eigenvalues -- 0.80565 0.81112 0.81268 0.81718 0.81945
|
|---|
| 5668 | Alpha virt. eigenvalues -- 0.82429 0.82714 0.84191 0.84645 0.84777
|
|---|
| 5669 | Alpha virt. eigenvalues -- 0.85326 0.86226 0.86654 0.87808 0.88388
|
|---|
| 5670 | Alpha virt. eigenvalues -- 0.88793 0.89431 0.90314 0.91100 0.91945
|
|---|
| 5671 | Alpha virt. eigenvalues -- 0.92678 0.93948 0.95407 0.96327 0.97065
|
|---|
| 5672 | Alpha virt. eigenvalues -- 0.97357 0.97447 0.99208 0.99373 1.00627
|
|---|
| 5673 | Alpha virt. eigenvalues -- 1.01190 1.01963 1.02493 1.04628 1.04801
|
|---|
| 5674 | Alpha virt. eigenvalues -- 1.05414 1.06108 1.09343 1.11582 1.11775
|
|---|
| 5675 | Alpha virt. eigenvalues -- 1.12879 1.13570 1.14194 1.15955 1.16813
|
|---|
| 5676 | Alpha virt. eigenvalues -- 1.17671 1.18587 1.21522 1.22684 1.23685
|
|---|
| 5677 | Alpha virt. eigenvalues -- 1.24696 1.26514 1.27653 1.27967 1.29570
|
|---|
| 5678 | Alpha virt. eigenvalues -- 1.30292 1.30801 1.31324 1.33242 1.33873
|
|---|
| 5679 | Alpha virt. eigenvalues -- 1.34898 1.36171 1.36260 1.37209 1.38688
|
|---|
| 5680 | Alpha virt. eigenvalues -- 1.38900 1.39279 1.40259 1.40834 1.40989
|
|---|
| 5681 | Alpha virt. eigenvalues -- 1.41348 1.41537 1.42920 1.44151 1.44561
|
|---|
| 5682 | Alpha virt. eigenvalues -- 1.46121 1.49873 1.53512 1.55064 1.55734
|
|---|
| 5683 | Alpha virt. eigenvalues -- 1.61030 1.64014 1.64531 1.65489 1.66748
|
|---|
| 5684 | Alpha virt. eigenvalues -- 1.68805 1.70109 1.71899 1.72602 1.74468
|
|---|
| 5685 | Alpha virt. eigenvalues -- 1.75356 1.75857 1.76283 1.76889 1.77808
|
|---|
| 5686 | Alpha virt. eigenvalues -- 1.78036 1.79273 1.80719 1.81839 1.82686
|
|---|
| 5687 | Alpha virt. eigenvalues -- 1.84556 1.85206 1.85487 1.86411 1.86886
|
|---|
| 5688 | Alpha virt. eigenvalues -- 1.87422 1.88129 1.89255 1.90159 1.90457
|
|---|
| 5689 | Alpha virt. eigenvalues -- 1.91538 1.92051 1.93686 1.96208 1.96323
|
|---|
| 5690 | Alpha virt. eigenvalues -- 1.96796 1.97507 1.97636 1.98445 1.98630
|
|---|
| 5691 | Alpha virt. eigenvalues -- 1.98937 1.99818 2.00445 2.00807 2.01660
|
|---|
| 5692 | Alpha virt. eigenvalues -- 2.02138 2.02538 2.03425 2.03827 2.04462
|
|---|
| 5693 | Alpha virt. eigenvalues -- 2.05306 2.06672 2.07969 2.09003 2.09398
|
|---|
| 5694 | Alpha virt. eigenvalues -- 2.10108 2.11070 2.12179 2.13710 2.14999
|
|---|
| 5695 | Alpha virt. eigenvalues -- 2.15908 2.16604 2.20433 2.21825 2.24898
|
|---|
| 5696 | Alpha virt. eigenvalues -- 2.25520 2.25729 2.27646 2.28270 2.28913
|
|---|
| 5697 | Alpha virt. eigenvalues -- 2.30679 2.32431 2.32712 2.34219 2.35334
|
|---|
| 5698 | Alpha virt. eigenvalues -- 2.36417 2.37612 2.37819 2.38149 2.38966
|
|---|
| 5699 | Alpha virt. eigenvalues -- 2.40622 2.40896 2.41256 2.41985 2.43614
|
|---|
| 5700 | Alpha virt. eigenvalues -- 2.43694 2.44101 2.45424 2.46062 2.46737
|
|---|
| 5701 | Alpha virt. eigenvalues -- 2.47225 2.48961 2.49530 2.50171 2.50545
|
|---|
| 5702 | Alpha virt. eigenvalues -- 2.50978 2.52517 2.54217 2.56365 2.57255
|
|---|
| 5703 | Alpha virt. eigenvalues -- 2.57340 2.58185 2.59110 2.59607 2.61440
|
|---|
| 5704 | Alpha virt. eigenvalues -- 2.62063 2.62977 2.63675 2.65113 2.65333
|
|---|
| 5705 | Alpha virt. eigenvalues -- 2.67716 2.68911 2.69493 2.71034 2.72629
|
|---|
| 5706 | Alpha virt. eigenvalues -- 2.73867 2.74387 2.76115 2.76512 2.77484
|
|---|
| 5707 | Alpha virt. eigenvalues -- 2.79065 2.80550 2.81401 2.83420 2.84290
|
|---|
| 5708 | Alpha virt. eigenvalues -- 2.85871 2.86813 2.88053 2.89562 2.92390
|
|---|
| 5709 | Alpha virt. eigenvalues -- 2.94000 2.97336 2.98060 3.00811 3.04128
|
|---|
| 5710 | Alpha virt. eigenvalues -- 3.04966 3.07331 3.10532 3.11270 3.13419
|
|---|
| 5711 | Alpha virt. eigenvalues -- 3.17353 3.18903 3.19632 3.20648 3.23544
|
|---|
| 5712 | Alpha virt. eigenvalues -- 3.23826 3.24524 3.24989 3.29349 3.33418
|
|---|
| 5713 | Alpha virt. eigenvalues -- 3.35190 3.38463 3.41167 3.41783 3.42177
|
|---|
| 5714 | Alpha virt. eigenvalues -- 3.44508 3.47170 3.47700 3.47856 3.51034
|
|---|
| 5715 | Alpha virt. eigenvalues -- 3.59433 3.85449 3.88583 3.98971 4.01051
|
|---|
| 5716 | Alpha virt. eigenvalues -- 4.10154 4.12512 4.12866 4.14287 4.15587
|
|---|
| 5717 | Alpha virt. eigenvalues -- 4.17500 4.19618 4.22116 4.26455 4.32629
|
|---|
| 5718 | Alpha virt. eigenvalues -- 4.35177 4.41788 4.43620 4.44480 4.44636
|
|---|
| 5719 | Alpha virt. eigenvalues -- 4.48242 4.51683 4.54967 4.67618 4.79771
|
|---|
| 5720 | Alpha virt. eigenvalues -- 4.83017 4.89899 4.96716
|
|---|
| 5721 | Beta occ. eigenvalues -- -19.14180 -19.12873 -14.42605 -14.41714 -14.36347
|
|---|
| 5722 | Beta occ. eigenvalues -- -14.34165 -10.29918 -10.27661 -10.26501 -10.25494
|
|---|
| 5723 | Beta occ. eigenvalues -- -10.24494 -10.24229 -10.23464 -10.22587 -10.20527
|
|---|
| 5724 | Beta occ. eigenvalues -- -10.20502 -10.20306 -10.20107 -10.20044 -10.19954
|
|---|
| 5725 | Beta occ. eigenvalues -- -10.19912 -10.19773 -10.19763 -10.19241 -10.19180
|
|---|
| 5726 | Beta occ. eigenvalues -- -1.08062 -1.03802 -1.02213 -0.98362 -0.92162
|
|---|
| 5727 | Beta occ. eigenvalues -- -0.89712 -0.85099 -0.84978 -0.81317 -0.77305
|
|---|
| 5728 | Beta occ. eigenvalues -- -0.76476 -0.75657 -0.74426 -0.72189 -0.70826
|
|---|
| 5729 | Beta occ. eigenvalues -- -0.68795 -0.64497 -0.62553 -0.61717 -0.60921
|
|---|
| 5730 | Beta occ. eigenvalues -- -0.58023 -0.57072 -0.55560 -0.54686 -0.53444
|
|---|
| 5731 | Beta occ. eigenvalues -- -0.51654 -0.50200 -0.49440 -0.48980 -0.47424
|
|---|
| 5732 | Beta occ. eigenvalues -- -0.46018 -0.45449 -0.44968 -0.44610 -0.44495
|
|---|
| 5733 | Beta occ. eigenvalues -- -0.44019 -0.43332 -0.43032 -0.42891 -0.42550
|
|---|
| 5734 | Beta occ. eigenvalues -- -0.42410 -0.41708 -0.41351 -0.39673 -0.38050
|
|---|
| 5735 | Beta occ. eigenvalues -- -0.37445 -0.37217 -0.36788 -0.36683 -0.35648
|
|---|
| 5736 | Beta occ. eigenvalues -- -0.35548 -0.34698 -0.32426 -0.30030 -0.28490
|
|---|
| 5737 | Beta occ. eigenvalues -- -0.26661 -0.26354 -0.25895 -0.25101 -0.24388
|
|---|
| 5738 | Beta occ. eigenvalues -- -0.23079 -0.19749
|
|---|
| 5739 | Beta virt. eigenvalues -- -0.08615 -0.02988 -0.01336 -0.01110 -0.00113
|
|---|
| 5740 | Beta virt. eigenvalues -- 0.02058 0.07315 0.09025 0.09709 0.10271
|
|---|
| 5741 | Beta virt. eigenvalues -- 0.11449 0.13024 0.13242 0.13984 0.14144
|
|---|
| 5742 | Beta virt. eigenvalues -- 0.14705 0.15113 0.15502 0.15618 0.16096
|
|---|
| 5743 | Beta virt. eigenvalues -- 0.17032 0.17096 0.17327 0.17371 0.18391
|
|---|
| 5744 | Beta virt. eigenvalues -- 0.18753 0.19192 0.19957 0.20583 0.22098
|
|---|
| 5745 | Beta virt. eigenvalues -- 0.23033 0.23506 0.25079 0.26507 0.26668
|
|---|
| 5746 | Beta virt. eigenvalues -- 0.28157 0.28919 0.29489 0.29737 0.30250
|
|---|
| 5747 | Beta virt. eigenvalues -- 0.32904 0.33636 0.34338 0.34414 0.35668
|
|---|
| 5748 | Beta virt. eigenvalues -- 0.39684 0.40826 0.40948 0.42876 0.45334
|
|---|
| 5749 | Beta virt. eigenvalues -- 0.45951 0.47726 0.49381 0.50130 0.50190
|
|---|
| 5750 | Beta virt. eigenvalues -- 0.50357 0.50903 0.51452 0.51917 0.52595
|
|---|
| 5751 | Beta virt. eigenvalues -- 0.54105 0.54180 0.54697 0.55153 0.55564
|
|---|
| 5752 | Beta virt. eigenvalues -- 0.56005 0.56500 0.56937 0.57728 0.58241
|
|---|
| 5753 | Beta virt. eigenvalues -- 0.58545 0.58952 0.59471 0.59708 0.60243
|
|---|
| 5754 | Beta virt. eigenvalues -- 0.60577 0.60702 0.60743 0.61164 0.61334
|
|---|
| 5755 | Beta virt. eigenvalues -- 0.62476 0.63367 0.64019 0.64741 0.65639
|
|---|
| 5756 | Beta virt. eigenvalues -- 0.65978 0.66908 0.67351 0.68660 0.68947
|
|---|
| 5757 | Beta virt. eigenvalues -- 0.70065 0.70588 0.71476 0.74316 0.75062
|
|---|
| 5758 | Beta virt. eigenvalues -- 0.76194 0.76803 0.79044 0.79449 0.80297
|
|---|
| 5759 | Beta virt. eigenvalues -- 0.80565 0.81112 0.81268 0.81718 0.81945
|
|---|
| 5760 | Beta virt. eigenvalues -- 0.82429 0.82714 0.84191 0.84645 0.84777
|
|---|
| 5761 | Beta virt. eigenvalues -- 0.85326 0.86226 0.86654 0.87808 0.88388
|
|---|
| 5762 | Beta virt. eigenvalues -- 0.88793 0.89431 0.90314 0.91100 0.91945
|
|---|
| 5763 | Beta virt. eigenvalues -- 0.92678 0.93948 0.95407 0.96327 0.97065
|
|---|
| 5764 | Beta virt. eigenvalues -- 0.97357 0.97447 0.99208 0.99373 1.00627
|
|---|
| 5765 | Beta virt. eigenvalues -- 1.01190 1.01963 1.02493 1.04628 1.04801
|
|---|
| 5766 | Beta virt. eigenvalues -- 1.05414 1.06108 1.09343 1.11582 1.11775
|
|---|
| 5767 | Beta virt. eigenvalues -- 1.12879 1.13570 1.14194 1.15955 1.16813
|
|---|
| 5768 | Beta virt. eigenvalues -- 1.17671 1.18587 1.21522 1.22684 1.23685
|
|---|
| 5769 | Beta virt. eigenvalues -- 1.24696 1.26514 1.27653 1.27967 1.29570
|
|---|
| 5770 | Beta virt. eigenvalues -- 1.30292 1.30801 1.31324 1.33242 1.33873
|
|---|
| 5771 | Beta virt. eigenvalues -- 1.34898 1.36171 1.36260 1.37209 1.38688
|
|---|
| 5772 | Beta virt. eigenvalues -- 1.38900 1.39279 1.40259 1.40834 1.40989
|
|---|
| 5773 | Beta virt. eigenvalues -- 1.41348 1.41537 1.42920 1.44151 1.44561
|
|---|
| 5774 | Beta virt. eigenvalues -- 1.46121 1.49873 1.53512 1.55064 1.55734
|
|---|
| 5775 | Beta virt. eigenvalues -- 1.61030 1.64014 1.64531 1.65489 1.66748
|
|---|
| 5776 | Beta virt. eigenvalues -- 1.68805 1.70109 1.71899 1.72602 1.74468
|
|---|
| 5777 | Beta virt. eigenvalues -- 1.75356 1.75857 1.76283 1.76889 1.77808
|
|---|
| 5778 | Beta virt. eigenvalues -- 1.78036 1.79273 1.80719 1.81839 1.82686
|
|---|
| 5779 | Beta virt. eigenvalues -- 1.84556 1.85206 1.85487 1.86411 1.86886
|
|---|
| 5780 | Beta virt. eigenvalues -- 1.87422 1.88129 1.89255 1.90159 1.90457
|
|---|
| 5781 | Beta virt. eigenvalues -- 1.91538 1.92051 1.93686 1.96208 1.96323
|
|---|
| 5782 | Beta virt. eigenvalues -- 1.96796 1.97507 1.97636 1.98445 1.98630
|
|---|
| 5783 | Beta virt. eigenvalues -- 1.98937 1.99818 2.00445 2.00807 2.01660
|
|---|
| 5784 | Beta virt. eigenvalues -- 2.02138 2.02538 2.03425 2.03827 2.04462
|
|---|
| 5785 | Beta virt. eigenvalues -- 2.05306 2.06672 2.07969 2.09003 2.09398
|
|---|
| 5786 | Beta virt. eigenvalues -- 2.10108 2.11070 2.12179 2.13710 2.14999
|
|---|
| 5787 | Beta virt. eigenvalues -- 2.15908 2.16604 2.20433 2.21825 2.24898
|
|---|
| 5788 | Beta virt. eigenvalues -- 2.25520 2.25729 2.27646 2.28270 2.28913
|
|---|
| 5789 | Beta virt. eigenvalues -- 2.30679 2.32431 2.32712 2.34219 2.35334
|
|---|
| 5790 | Beta virt. eigenvalues -- 2.36417 2.37612 2.37819 2.38149 2.38966
|
|---|
| 5791 | Beta virt. eigenvalues -- 2.40622 2.40896 2.41256 2.41985 2.43614
|
|---|
| 5792 | Beta virt. eigenvalues -- 2.43694 2.44101 2.45424 2.46062 2.46737
|
|---|
| 5793 | Beta virt. eigenvalues -- 2.47225 2.48961 2.49530 2.50171 2.50545
|
|---|
| 5794 | Beta virt. eigenvalues -- 2.50978 2.52517 2.54217 2.56365 2.57255
|
|---|
| 5795 | Beta virt. eigenvalues -- 2.57340 2.58185 2.59110 2.59607 2.61440
|
|---|
| 5796 | Beta virt. eigenvalues -- 2.62063 2.62977 2.63675 2.65113 2.65333
|
|---|
| 5797 | Beta virt. eigenvalues -- 2.67716 2.68911 2.69493 2.71034 2.72629
|
|---|
| 5798 | Beta virt. eigenvalues -- 2.73867 2.74387 2.76115 2.76512 2.77484
|
|---|
| 5799 | Beta virt. eigenvalues -- 2.79065 2.80550 2.81401 2.83420 2.84290
|
|---|
| 5800 | Beta virt. eigenvalues -- 2.85871 2.86813 2.88053 2.89562 2.92390
|
|---|
| 5801 | Beta virt. eigenvalues -- 2.94000 2.97336 2.98060 3.00811 3.04128
|
|---|
| 5802 | Beta virt. eigenvalues -- 3.04966 3.07331 3.10532 3.11270 3.13419
|
|---|
| 5803 | Beta virt. eigenvalues -- 3.17353 3.18903 3.19632 3.20648 3.23544
|
|---|
| 5804 | Beta virt. eigenvalues -- 3.23826 3.24524 3.24989 3.29349 3.33418
|
|---|
| 5805 | Beta virt. eigenvalues -- 3.35190 3.38463 3.41167 3.41783 3.42177
|
|---|
| 5806 | Beta virt. eigenvalues -- 3.44508 3.47170 3.47700 3.47856 3.51034
|
|---|
| 5807 | Beta virt. eigenvalues -- 3.59433 3.85449 3.88583 3.98971 4.01051
|
|---|
| 5808 | Beta virt. eigenvalues -- 4.10154 4.12512 4.12866 4.14287 4.15587
|
|---|
| 5809 | Beta virt. eigenvalues -- 4.17500 4.19618 4.22116 4.26455 4.32629
|
|---|
| 5810 | Beta virt. eigenvalues -- 4.35177 4.41788 4.43620 4.44480 4.44636
|
|---|
| 5811 | Beta virt. eigenvalues -- 4.48242 4.51683 4.54967 4.67618 4.79771
|
|---|
| 5812 | Beta virt. eigenvalues -- 4.83017 4.89899 4.96716
|
|---|
| 5813 | Condensed to atoms (all electrons):
|
|---|
| 5814 | 1 2 3 4 5 6
|
|---|
| 5815 | 1 C 4.838613 0.519331 -0.016726 -0.041577 -0.028606 0.539130
|
|---|
| 5816 | 2 C 0.519331 4.878991 0.542389 -0.061794 -0.041362 -0.043456
|
|---|
| 5817 | 3 C -0.016726 0.542389 4.676195 0.530855 -0.018388 -0.036307
|
|---|
| 5818 | 4 C -0.041577 -0.061794 0.530855 4.905478 0.521551 -0.044778
|
|---|
| 5819 | 5 C -0.028606 -0.041362 -0.018388 0.521551 4.832016 0.542764
|
|---|
| 5820 | 6 C 0.539130 -0.043456 -0.036307 -0.044778 0.542764 4.824820
|
|---|
| 5821 | 7 H 0.371195 -0.035105 0.003621 0.000793 0.004393 -0.039369
|
|---|
| 5822 | 8 H -0.037817 0.370632 -0.038863 0.005549 0.000122 0.004735
|
|---|
| 5823 | 9 H 0.000226 0.005155 -0.039117 0.369729 -0.036073 0.004442
|
|---|
| 5824 | 10 H 0.004292 0.000873 0.003421 -0.034717 0.370233 -0.038832
|
|---|
| 5825 | 11 H -0.039842 0.004584 0.000563 0.004810 -0.040081 0.374970
|
|---|
| 5826 | 12 N 0.004584 -0.059825 0.209372 -0.064204 0.005096 0.000323
|
|---|
| 5827 | 13 N -0.000083 0.003924 -0.039471 -0.004775 0.000039 0.000002
|
|---|
| 5828 | 14 O -0.000085 0.003820 0.002774 -0.000101 -0.000013 0.000007
|
|---|
| 5829 | 15 C 0.000006 -0.000413 0.004273 0.001371 -0.000006 0.000000
|
|---|
| 5830 | 16 C -0.000000 0.000003 -0.000127 -0.000006 -0.000000 0.000000
|
|---|
| 5831 | 17 C 0.000021 0.000228 -0.004079 -0.005023 -0.000302 0.000009
|
|---|
| 5832 | 18 C -0.000005 0.000611 0.005528 -0.000844 -0.000003 0.000000
|
|---|
| 5833 | 19 C 0.000030 -0.001929 -0.021361 0.001430 -0.000015 0.000027
|
|---|
| 5834 | 20 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 5835 | 21 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 5836 | 22 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 5837 | 23 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 5838 | 24 H 0.000000 -0.000000 0.000004 -0.000000 0.000000 0.000000
|
|---|
| 5839 | 25 H 0.000000 -0.000000 -0.000009 0.000001 -0.000000 0.000000
|
|---|
| 5840 | 26 H -0.000000 -0.000000 0.000016 -0.000003 0.000000 0.000000
|
|---|
| 5841 | 27 H 0.000000 -0.000001 -0.000032 0.000038 -0.000003 -0.000000
|
|---|
| 5842 | 28 H -0.000003 0.000013 0.000023 0.000312 0.000006 0.000001
|
|---|
| 5843 | 29 H -0.000081 -0.000116 0.008594 0.005357 0.000095 -0.000029
|
|---|
| 5844 | 30 N -0.000000 0.000001 -0.000045 -0.000003 -0.000000 0.000000
|
|---|
| 5845 | 31 N -0.000000 0.000001 0.000005 -0.000000 -0.000000 -0.000000
|
|---|
| 5846 | 32 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 5847 | 33 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 5848 | 34 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 5849 | 35 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 5850 | 36 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 5851 | 37 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 5852 | 38 H 0.000000 -0.000012 -0.000039 0.000000 -0.000000 0.000000
|
|---|
| 5853 | 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 5854 | 40 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 5855 | 41 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 5856 | 7 8 9 10 11 12
|
|---|
| 5857 | 1 C 0.371195 -0.037817 0.000226 0.004292 -0.039842 0.004584
|
|---|
| 5858 | 2 C -0.035105 0.370632 0.005155 0.000873 0.004584 -0.059825
|
|---|
| 5859 | 3 C 0.003621 -0.038863 -0.039117 0.003421 0.000563 0.209372
|
|---|
| 5860 | 4 C 0.000793 0.005549 0.369729 -0.034717 0.004810 -0.064204
|
|---|
| 5861 | 5 C 0.004393 0.000122 -0.036073 0.370233 -0.040081 0.005096
|
|---|
| 5862 | 6 C -0.039369 0.004735 0.004442 -0.038832 0.374970 0.000323
|
|---|
| 5863 | 7 H 0.593457 -0.005797 0.000014 -0.000179 -0.005590 -0.000111
|
|---|
| 5864 | 8 H -0.005797 0.587739 -0.000147 0.000014 -0.000150 -0.007926
|
|---|
| 5865 | 9 H 0.000014 -0.000147 0.584066 -0.005361 -0.000152 -0.011783
|
|---|
| 5866 | 10 H -0.000179 0.000014 -0.005361 0.592467 -0.005577 -0.000132
|
|---|
| 5867 | 11 H -0.005590 -0.000150 -0.000152 -0.005577 0.597206 0.000003
|
|---|
| 5868 | 12 N -0.000111 -0.007926 -0.011783 -0.000132 0.000003 7.180252
|
|---|
| 5869 | 13 N 0.000001 0.000022 0.008636 -0.000000 -0.000000 0.199106
|
|---|
| 5870 | 14 O -0.000005 0.003523 0.000022 0.000000 0.000000 -0.082834
|
|---|
| 5871 | 15 C -0.000000 -0.000028 0.000094 0.000000 -0.000000 -0.071138
|
|---|
| 5872 | 16 C 0.000000 0.000000 -0.000002 -0.000000 -0.000000 0.004097
|
|---|
| 5873 | 17 C -0.000000 0.000019 -0.001072 -0.000001 0.000000 -0.055274
|
|---|
| 5874 | 18 C -0.000000 0.000008 -0.000151 -0.000000 0.000000 -0.077297
|
|---|
| 5875 | 19 C -0.000008 0.002258 0.000042 -0.000001 0.000000 0.240181
|
|---|
| 5876 | 20 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000059
|
|---|
| 5877 | 21 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000003
|
|---|
| 5878 | 22 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 5879 | 23 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000001
|
|---|
| 5880 | 24 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000129
|
|---|
| 5881 | 25 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000016
|
|---|
| 5882 | 26 H 0.000000 -0.000000 0.000012 -0.000000 0.000000 0.000092
|
|---|
| 5883 | 27 H 0.000000 0.000000 -0.000014 0.000000 -0.000000 0.004057
|
|---|
| 5884 | 28 H 0.000000 0.000004 0.000145 0.000000 -0.000000 0.002187
|
|---|
| 5885 | 29 H -0.000000 -0.000005 -0.000891 -0.000003 -0.000000 -0.006352
|
|---|
| 5886 | 30 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004181
|
|---|
| 5887 | 31 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000220
|
|---|
| 5888 | 32 O 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 5889 | 33 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 5890 | 34 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 5891 | 35 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 5892 | 36 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 5893 | 37 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 5894 | 38 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.001101
|
|---|
| 5895 | 39 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 5896 | 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 5897 | 41 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 5898 | 13 14 15 16 17 18
|
|---|
| 5899 | 1 C -0.000083 -0.000085 0.000006 -0.000000 0.000021 -0.000005
|
|---|
| 5900 | 2 C 0.003924 0.003820 -0.000413 0.000003 0.000228 0.000611
|
|---|
| 5901 | 3 C -0.039471 0.002774 0.004273 -0.000127 -0.004079 0.005528
|
|---|
| 5902 | 4 C -0.004775 -0.000101 0.001371 -0.000006 -0.005023 -0.000844
|
|---|
| 5903 | 5 C 0.000039 -0.000013 -0.000006 -0.000000 -0.000302 -0.000003
|
|---|
| 5904 | 6 C 0.000002 0.000007 0.000000 0.000000 0.000009 0.000000
|
|---|
| 5905 | 7 H 0.000001 -0.000005 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 5906 | 8 H 0.000022 0.003523 -0.000028 0.000000 0.000019 0.000008
|
|---|
| 5907 | 9 H 0.008636 0.000022 0.000094 -0.000002 -0.001072 -0.000151
|
|---|
| 5908 | 10 H -0.000000 0.000000 0.000000 -0.000000 -0.000001 -0.000000
|
|---|
| 5909 | 11 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 5910 | 12 N 0.199106 -0.082834 -0.071138 0.004097 -0.055274 -0.077297
|
|---|
| 5911 | 13 N 6.836052 0.002918 0.296747 -0.070591 0.288163 0.004513
|
|---|
| 5912 | 14 O 0.002918 8.225875 0.002597 -0.000052 -0.000027 -0.071180
|
|---|
| 5913 | 15 C 0.296747 0.002597 4.802684 0.373163 -0.047502 0.475085
|
|---|
| 5914 | 16 C -0.070591 -0.000052 0.373163 5.008936 -0.002309 -0.046194
|
|---|
| 5915 | 17 C 0.288163 -0.000027 -0.047502 -0.002309 4.856441 0.000947
|
|---|
| 5916 | 18 C 0.004513 -0.071180 0.475085 -0.046194 0.000947 5.046385
|
|---|
| 5917 | 19 C -0.094462 0.491490 -0.048044 0.006756 0.005005 0.295028
|
|---|
| 5918 | 20 C -0.000142 0.002238 0.004450 0.000333 0.000002 -0.055438
|
|---|
| 5919 | 21 C 0.000001 0.000073 -0.000178 0.000018 -0.000000 0.004484
|
|---|
| 5920 | 22 C -0.000000 -0.000056 0.000003 -0.000000 -0.000000 -0.000143
|
|---|
| 5921 | 23 C -0.000000 0.001071 0.000014 0.000000 0.000000 0.000410
|
|---|
| 5922 | 24 H 0.003772 -0.000001 -0.027846 0.374687 0.000103 -0.008121
|
|---|
| 5923 | 25 H -0.002960 0.000000 -0.026196 0.375190 0.001090 -0.000141
|
|---|
| 5924 | 26 H -0.001286 0.000001 -0.024568 0.371417 -0.001076 0.001873
|
|---|
| 5925 | 27 H -0.028854 0.000001 -0.005683 0.003647 0.387560 0.000270
|
|---|
| 5926 | 28 H -0.041757 -0.000011 0.000197 0.000003 0.378575 0.000170
|
|---|
| 5927 | 29 H -0.033645 0.000001 0.003307 0.000058 0.386921 -0.000011
|
|---|
| 5928 | 30 N 0.005195 -0.002218 -0.070663 -0.013699 -0.000037 0.351292
|
|---|
| 5929 | 31 N 0.000004 -0.036611 0.000173 -0.000007 -0.000000 -0.003787
|
|---|
| 5930 | 32 O -0.000000 0.000000 0.000018 -0.000017 0.000000 0.000321
|
|---|
| 5931 | 33 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000001
|
|---|
| 5932 | 34 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 5933 | 35 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 5934 | 36 C 0.000000 -0.000002 -0.000000 0.000000 -0.000000 0.000007
|
|---|
| 5935 | 37 H 0.000000 -0.000032 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 5936 | 38 H -0.000029 0.069972 0.000023 -0.000000 0.000001 -0.003824
|
|---|
| 5937 | 39 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 5938 | 40 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 5939 | 41 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 5940 | 19 20 21 22 23 24
|
|---|
| 5941 | 1 C 0.000030 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 5942 | 2 C -0.001929 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 5943 | 3 C -0.021361 0.000000 -0.000000 0.000000 -0.000000 0.000004
|
|---|
| 5944 | 4 C 0.001430 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 5945 | 5 C -0.000015 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 5946 | 6 C 0.000027 -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 5947 | 7 H -0.000008 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 5948 | 8 H 0.002258 -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 5949 | 9 H 0.000042 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 5950 | 10 H -0.000001 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 5951 | 11 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 5952 | 12 N 0.240181 0.000059 0.000003 -0.000000 0.000001 -0.000129
|
|---|
| 5953 | 13 N -0.094462 -0.000142 0.000001 -0.000000 -0.000000 0.003772
|
|---|
| 5954 | 14 O 0.491490 0.002238 0.000073 -0.000056 0.001071 -0.000001
|
|---|
| 5955 | 15 C -0.048044 0.004450 -0.000178 0.000003 0.000014 -0.027846
|
|---|
| 5956 | 16 C 0.006756 0.000333 0.000018 -0.000000 0.000000 0.374687
|
|---|
| 5957 | 17 C 0.005005 0.000002 -0.000000 -0.000000 0.000000 0.000103
|
|---|
| 5958 | 18 C 0.295028 -0.055438 0.004484 -0.000143 0.000410 -0.008121
|
|---|
| 5959 | 19 C 4.563510 -0.008021 -0.000144 -0.000026 0.000013 0.000563
|
|---|
| 5960 | 20 C -0.008021 4.868180 0.253454 -0.112160 -0.049294 -0.000040
|
|---|
| 5961 | 21 C -0.000144 0.253454 4.781164 0.243598 0.000856 -0.000029
|
|---|
| 5962 | 22 C -0.000026 -0.112160 0.243598 5.130956 0.456548 0.000004
|
|---|
| 5963 | 23 C 0.000013 -0.049294 0.000856 0.456548 4.684613 -0.000001
|
|---|
| 5964 | 24 H 0.000563 -0.000040 -0.000029 0.000004 -0.000001 0.532547
|
|---|
| 5965 | 25 H -0.000045 0.000008 -0.000001 0.000000 -0.000000 -0.023443
|
|---|
| 5966 | 26 H -0.000193 0.000004 -0.000000 0.000000 -0.000000 -0.022838
|
|---|
| 5967 | 27 H -0.000198 0.000000 -0.000000 0.000000 -0.000000 0.000023
|
|---|
| 5968 | 28 H 0.001017 -0.000001 -0.000000 -0.000000 0.000000 -0.000020
|
|---|
| 5969 | 29 H -0.000346 -0.000000 0.000000 0.000000 -0.000000 -0.000002
|
|---|
| 5970 | 30 N -0.068852 0.466844 -0.056985 0.008494 0.001849 0.017417
|
|---|
| 5971 | 31 N 0.003692 0.252533 -0.092190 -0.028679 0.224207 0.000024
|
|---|
| 5972 | 32 O -0.000003 -0.083035 0.587454 -0.086840 0.003931 0.000123
|
|---|
| 5973 | 33 C 0.000000 0.011564 -0.065801 0.499699 -0.056724 -0.000000
|
|---|
| 5974 | 34 C 0.000000 -0.000129 0.006744 -0.022438 -0.037795 -0.000000
|
|---|
| 5975 | 35 C -0.000000 -0.000235 -0.000073 -0.037833 -0.005418 0.000000
|
|---|
| 5976 | 36 C 0.000004 0.001783 0.009249 -0.053025 0.499017 0.000000
|
|---|
| 5977 | 37 H -0.000000 0.000168 -0.000237 0.004505 -0.031592 -0.000000
|
|---|
| 5978 | 38 H -0.005153 -0.022460 0.003923 0.002462 -0.017223 -0.000002
|
|---|
| 5979 | 39 H -0.000000 0.000001 0.000009 0.001006 0.002712 0.000000
|
|---|
| 5980 | 40 H 0.000000 0.000391 -0.005755 -0.041161 0.005103 -0.000000
|
|---|
| 5981 | 41 H 0.000000 0.000005 -0.000143 0.002829 0.000888 -0.000000
|
|---|
| 5982 | 25 26 27 28 29 30
|
|---|
| 5983 | 1 C 0.000000 -0.000000 0.000000 -0.000003 -0.000081 -0.000000
|
|---|
| 5984 | 2 C -0.000000 -0.000000 -0.000001 0.000013 -0.000116 0.000001
|
|---|
| 5985 | 3 C -0.000009 0.000016 -0.000032 0.000023 0.008594 -0.000045
|
|---|
| 5986 | 4 C 0.000001 -0.000003 0.000038 0.000312 0.005357 -0.000003
|
|---|
| 5987 | 5 C -0.000000 0.000000 -0.000003 0.000006 0.000095 -0.000000
|
|---|
| 5988 | 6 C 0.000000 0.000000 -0.000000 0.000001 -0.000029 0.000000
|
|---|
| 5989 | 7 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 5990 | 8 H 0.000000 -0.000000 0.000000 0.000004 -0.000005 0.000000
|
|---|
| 5991 | 9 H 0.000000 0.000012 -0.000014 0.000145 -0.000891 0.000000
|
|---|
| 5992 | 10 H 0.000000 -0.000000 0.000000 0.000000 -0.000003 0.000000
|
|---|
| 5993 | 11 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 5994 | 12 N -0.000016 0.000092 0.004057 0.002187 -0.006352 0.004181
|
|---|
| 5995 | 13 N -0.002960 -0.001286 -0.028854 -0.041757 -0.033645 0.005195
|
|---|
| 5996 | 14 O 0.000000 0.000001 0.000001 -0.000011 0.000001 -0.002218
|
|---|
| 5997 | 15 C -0.026196 -0.024568 -0.005683 0.000197 0.003307 -0.070663
|
|---|
| 5998 | 16 C 0.375190 0.371417 0.003647 0.000003 0.000058 -0.013699
|
|---|
| 5999 | 17 C 0.001090 -0.001076 0.387560 0.378575 0.386921 -0.000037
|
|---|
| 6000 | 18 C -0.000141 0.001873 0.000270 0.000170 -0.000011 0.351292
|
|---|
| 6001 | 19 C -0.000045 -0.000193 -0.000198 0.001017 -0.000346 -0.068852
|
|---|
| 6002 | 20 C 0.000008 0.000004 0.000000 -0.000001 -0.000000 0.466844
|
|---|
| 6003 | 21 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.056985
|
|---|
| 6004 | 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.008494
|
|---|
| 6005 | 23 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.001849
|
|---|
| 6006 | 24 H -0.023443 -0.022838 0.000023 -0.000020 -0.000002 0.017417
|
|---|
| 6007 | 25 H 0.549636 -0.029289 -0.000212 0.000913 -0.000056 0.000308
|
|---|
| 6008 | 26 H -0.029289 0.552544 0.000812 0.000098 -0.000024 0.000410
|
|---|
| 6009 | 27 H -0.000212 0.000812 0.529377 -0.028597 -0.022442 0.000002
|
|---|
| 6010 | 28 H 0.000913 0.000098 -0.028597 0.569365 -0.035348 -0.000012
|
|---|
| 6011 | 29 H -0.000056 -0.000024 -0.022442 -0.035348 0.543022 0.000002
|
|---|
| 6012 | 30 N 0.000308 0.000410 0.000002 -0.000012 0.000002 7.029415
|
|---|
| 6013 | 31 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.082093
|
|---|
| 6014 | 32 O -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.001580
|
|---|
| 6015 | 33 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000091
|
|---|
| 6016 | 34 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6017 | 35 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000002
|
|---|
| 6018 | 36 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000176
|
|---|
| 6019 | 37 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000002
|
|---|
| 6020 | 38 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.001325
|
|---|
| 6021 | 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6022 | 40 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6023 | 41 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6024 | 31 32 33 34 35 36
|
|---|
| 6025 | 1 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6026 | 2 C 0.000001 -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6027 | 3 C 0.000005 -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6028 | 4 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6029 | 5 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6030 | 6 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6031 | 7 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 6032 | 8 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6033 | 9 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6034 | 10 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 6035 | 11 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6036 | 12 N -0.000220 -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6037 | 13 N 0.000004 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6038 | 14 O -0.036611 0.000000 -0.000000 0.000000 -0.000000 -0.000002
|
|---|
| 6039 | 15 C 0.000173 0.000018 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6040 | 16 C -0.000007 -0.000017 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6041 | 17 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6042 | 18 C -0.003787 0.000321 -0.000001 0.000000 0.000000 0.000007
|
|---|
| 6043 | 19 C 0.003692 -0.000003 0.000000 0.000000 -0.000000 0.000004
|
|---|
| 6044 | 20 C 0.252533 -0.083035 0.011564 -0.000129 -0.000235 0.001783
|
|---|
| 6045 | 21 C -0.092190 0.587454 -0.065801 0.006744 -0.000073 0.009249
|
|---|
| 6046 | 22 C -0.028679 -0.086840 0.499699 -0.022438 -0.037833 -0.053025
|
|---|
| 6047 | 23 C 0.224207 0.003931 -0.056724 -0.037795 -0.005418 0.499017
|
|---|
| 6048 | 24 H 0.000024 0.000123 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6049 | 25 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6050 | 26 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6051 | 27 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6052 | 28 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 6053 | 29 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6054 | 30 N -0.082093 0.001580 -0.000091 0.000000 0.000002 -0.000176
|
|---|
| 6055 | 31 N 7.227309 0.003755 0.008648 -0.000025 0.005341 -0.081576
|
|---|
| 6056 | 32 O 0.003755 8.090516 0.000823 0.000211 -0.000002 -0.000085
|
|---|
| 6057 | 33 C 0.008648 0.000823 4.967762 0.502322 -0.028893 -0.046816
|
|---|
| 6058 | 34 C -0.000025 0.000211 0.502322 4.879354 0.522285 -0.036169
|
|---|
| 6059 | 35 C 0.005341 -0.000002 -0.028893 0.522285 4.831921 0.510378
|
|---|
| 6060 | 36 C -0.081576 -0.000085 -0.046816 -0.036169 0.510378 4.992340
|
|---|
| 6061 | 37 H -0.005327 0.000000 0.000514 0.003926 -0.039170 0.365883
|
|---|
| 6062 | 38 H 0.301954 -0.000028 -0.000042 0.000006 -0.000065 -0.003299
|
|---|
| 6063 | 39 H -0.000105 -0.000000 0.004245 -0.037721 0.371410 -0.035518
|
|---|
| 6064 | 40 H -0.000155 0.004537 0.366648 -0.039284 0.004293 0.000444
|
|---|
| 6065 | 41 H 0.000002 0.000001 -0.036833 0.374698 -0.038155 0.004261
|
|---|
| 6066 | 37 38 39 40 41
|
|---|
| 6067 | 1 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 6068 | 2 C 0.000000 -0.000012 0.000000 0.000000 -0.000000
|
|---|
| 6069 | 3 C 0.000000 -0.000039 0.000000 0.000000 -0.000000
|
|---|
| 6070 | 4 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 6071 | 5 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 6072 | 6 C 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6073 | 7 H -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6074 | 8 H 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6075 | 9 H -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6076 | 10 H -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6077 | 11 H 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 6078 | 12 N -0.000000 0.001101 -0.000000 -0.000000 0.000000
|
|---|
| 6079 | 13 N 0.000000 -0.000029 0.000000 0.000000 0.000000
|
|---|
| 6080 | 14 O -0.000032 0.069972 -0.000000 -0.000000 0.000000
|
|---|
| 6081 | 15 C -0.000000 0.000023 -0.000000 -0.000000 -0.000000
|
|---|
| 6082 | 16 C 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6083 | 17 C -0.000000 0.000001 -0.000000 -0.000000 -0.000000
|
|---|
| 6084 | 18 C 0.000000 -0.003824 -0.000000 -0.000000 -0.000000
|
|---|
| 6085 | 19 C -0.000000 -0.005153 -0.000000 0.000000 0.000000
|
|---|
| 6086 | 20 C 0.000168 -0.022460 0.000001 0.000391 0.000005
|
|---|
| 6087 | 21 C -0.000237 0.003923 0.000009 -0.005755 -0.000143
|
|---|
| 6088 | 22 C 0.004505 0.002462 0.001006 -0.041161 0.002829
|
|---|
| 6089 | 23 C -0.031592 -0.017223 0.002712 0.005103 0.000888
|
|---|
| 6090 | 24 H -0.000000 -0.000002 0.000000 -0.000000 -0.000000
|
|---|
| 6091 | 25 H -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 6092 | 26 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 6093 | 27 H 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6094 | 28 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 6095 | 29 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 6096 | 30 N 0.000002 -0.001325 -0.000000 0.000000 -0.000000
|
|---|
| 6097 | 31 N -0.005327 0.301954 -0.000105 -0.000155 0.000002
|
|---|
| 6098 | 32 O 0.000000 -0.000028 -0.000000 0.004537 0.000001
|
|---|
| 6099 | 33 C 0.000514 -0.000042 0.004245 0.366648 -0.036833
|
|---|
| 6100 | 34 C 0.003926 0.000006 -0.037721 -0.039284 0.374698
|
|---|
| 6101 | 35 C -0.039170 -0.000065 0.371410 0.004293 -0.038155
|
|---|
| 6102 | 36 C 0.365883 -0.003299 -0.035518 0.000444 0.004261
|
|---|
| 6103 | 37 H 0.588961 0.002076 -0.005277 0.000017 -0.000144
|
|---|
| 6104 | 38 H 0.002076 0.370228 -0.000002 0.000003 -0.000000
|
|---|
| 6105 | 39 H -0.005277 -0.000002 0.591519 -0.000168 -0.005514
|
|---|
| 6106 | 40 H 0.000017 0.000003 -0.000168 0.595942 -0.004502
|
|---|
| 6107 | 41 H -0.000144 -0.000000 -0.005514 -0.004502 0.597447
|
|---|
| 6108 | Atomic-Atomic Spin Densities.
|
|---|
| 6109 | 1 2 3 4 5 6
|
|---|
| 6110 | 1 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6111 | 2 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 6112 | 3 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 6113 | 4 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 6114 | 5 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6115 | 6 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 6116 | 7 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 6117 | 8 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6118 | 9 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 6119 | 10 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6120 | 11 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6121 | 12 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6122 | 13 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6123 | 14 O -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6124 | 15 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6125 | 16 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6126 | 17 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6127 | 18 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6128 | 19 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 6129 | 20 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6130 | 21 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6131 | 22 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 6132 | 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6133 | 24 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 6134 | 25 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6135 | 26 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6136 | 27 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 6137 | 28 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6138 | 29 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 6139 | 30 N 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 6140 | 31 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6141 | 32 O -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6142 | 33 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 6143 | 34 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6144 | 35 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6145 | 36 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6146 | 37 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6147 | 38 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6148 | 39 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6149 | 40 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6150 | 41 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 6151 | 7 8 9 10 11 12
|
|---|
| 6152 | 1 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 6153 | 2 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6154 | 3 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6155 | 4 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6156 | 5 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 6157 | 6 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 6158 | 7 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 6159 | 8 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6160 | 9 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 6161 | 10 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 6162 | 11 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6163 | 12 N -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6164 | 13 N -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6165 | 14 O -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6166 | 15 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6167 | 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6168 | 17 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6169 | 18 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6170 | 19 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 6171 | 20 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6172 | 21 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6173 | 22 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6174 | 23 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6175 | 24 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6176 | 25 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6177 | 26 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 6178 | 27 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 6179 | 28 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6180 | 29 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6181 | 30 N 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6182 | 31 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 6183 | 32 O -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 6184 | 33 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6185 | 34 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6186 | 35 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6187 | 36 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6188 | 37 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6189 | 38 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6190 | 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6191 | 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6192 | 41 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 6193 | 13 14 15 16 17 18
|
|---|
| 6194 | 1 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6195 | 2 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 6196 | 3 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 6197 | 4 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6198 | 5 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 6199 | 6 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 6200 | 7 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 6201 | 8 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6202 | 9 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 6203 | 10 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 6204 | 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 6205 | 12 N 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6206 | 13 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 6207 | 14 O -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 6208 | 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6209 | 16 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6210 | 17 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 6211 | 18 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6212 | 19 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6213 | 20 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6214 | 21 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6215 | 22 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6216 | 23 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6217 | 24 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 6218 | 25 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 6219 | 26 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6220 | 27 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 6221 | 28 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 6222 | 29 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6223 | 30 N -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6224 | 31 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 6225 | 32 O 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 6226 | 33 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6227 | 34 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6228 | 35 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6229 | 36 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6230 | 37 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6231 | 38 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6232 | 39 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6233 | 40 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6234 | 41 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6235 | 19 20 21 22 23 24
|
|---|
| 6236 | 1 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6237 | 2 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 6238 | 3 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 6239 | 4 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 6240 | 5 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6241 | 6 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6242 | 7 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 6243 | 8 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6244 | 9 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6245 | 10 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 6246 | 11 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6247 | 12 N -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6248 | 13 N 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6249 | 14 O 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 6250 | 15 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6251 | 16 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6252 | 17 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6253 | 18 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 6254 | 19 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 6255 | 20 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6256 | 21 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6257 | 22 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6258 | 23 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6259 | 24 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 6260 | 25 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6261 | 26 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6262 | 27 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6263 | 28 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6264 | 29 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6265 | 30 N 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6266 | 31 N -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6267 | 32 O -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6268 | 33 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6269 | 34 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6270 | 35 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 6271 | 36 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6272 | 37 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6273 | 38 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 6274 | 39 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 6275 | 40 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 6276 | 41 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6277 | 25 26 27 28 29 30
|
|---|
| 6278 | 1 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6279 | 2 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6280 | 3 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 6281 | 4 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6282 | 5 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6283 | 6 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6284 | 7 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6285 | 8 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 6286 | 9 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 6287 | 10 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6288 | 11 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 6289 | 12 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 6290 | 13 N -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6291 | 14 O -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6292 | 15 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6293 | 16 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6294 | 17 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 6295 | 18 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 6296 | 19 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6297 | 20 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6298 | 21 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 6299 | 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6300 | 23 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6301 | 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 6302 | 25 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 6303 | 26 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6304 | 27 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6305 | 28 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6306 | 29 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6307 | 30 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6308 | 31 N -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6309 | 32 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6310 | 33 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 6311 | 34 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6312 | 35 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6313 | 36 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6314 | 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 6315 | 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6316 | 39 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 6317 | 40 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6318 | 41 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6319 | 31 32 33 34 35 36
|
|---|
| 6320 | 1 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 6321 | 2 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6322 | 3 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6323 | 4 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 6324 | 5 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 6325 | 6 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 6326 | 7 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 6327 | 8 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6328 | 9 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6329 | 10 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 6330 | 11 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6331 | 12 N -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6332 | 13 N -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6333 | 14 O 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6334 | 15 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 6335 | 16 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6336 | 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6337 | 18 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6338 | 19 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6339 | 20 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6340 | 21 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6341 | 22 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6342 | 23 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6343 | 24 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 6344 | 25 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 6345 | 26 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 6346 | 27 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6347 | 28 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6348 | 29 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6349 | 30 N -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6350 | 31 N -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6351 | 32 O 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6352 | 33 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6353 | 34 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6354 | 35 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6355 | 36 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6356 | 37 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6357 | 38 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|---|
| 6358 | 39 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6359 | 40 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6360 | 41 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6361 | 37 38 39 40 41
|
|---|
| 6362 | 1 C 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6363 | 2 C -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6364 | 3 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 6365 | 4 C 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 6366 | 5 C -0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 6367 | 6 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6368 | 7 H -0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 6369 | 8 H 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6370 | 9 H -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6371 | 10 H -0.000000 0.000000 0.000000 0.000000 0.000000
|
|---|
| 6372 | 11 H 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 6373 | 12 N 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6374 | 13 N -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6375 | 14 O 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6376 | 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 6377 | 16 C -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 6378 | 17 C 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6379 | 18 C -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6380 | 19 C 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6381 | 20 C -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 6382 | 21 C -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6383 | 22 C -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6384 | 23 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|---|
| 6385 | 24 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6386 | 25 H 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|---|
| 6387 | 26 H 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6388 | 27 H -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6389 | 28 H 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6390 | 29 H 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6391 | 30 N 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6392 | 31 N 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6393 | 32 O -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6394 | 33 C 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 6395 | 34 C -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6396 | 35 C 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|---|
| 6397 | 36 C -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6398 | 37 H -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|---|
| 6399 | 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 6400 | 39 H 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|---|
| 6401 | 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|---|
| 6402 | 41 H -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|---|
| 6403 | Mulliken charges and spin densities:
|
|---|
| 6404 | 1 2
|
|---|
| 6405 | 1 C -0.112604 -0.000000
|
|---|
| 6406 | 2 C -0.086543 0.000000
|
|---|
| 6407 | 3 C 0.226931 0.000000
|
|---|
| 6408 | 4 C -0.089448 -0.000000
|
|---|
| 6409 | 5 C -0.111464 0.000000
|
|---|
| 6410 | 6 C -0.088458 -0.000000
|
|---|
| 6411 | 7 H 0.112691 -0.000000
|
|---|
| 6412 | 8 H 0.116110 0.000000
|
|---|
| 6413 | 9 H 0.122178 0.000000
|
|---|
| 6414 | 10 H 0.113504 0.000000
|
|---|
| 6415 | 11 H 0.109257 0.000000
|
|---|
| 6416 | 12 N -0.417454 -0.000000
|
|---|
| 6417 | 13 N -0.331042 0.000000
|
|---|
| 6418 | 14 O -0.613152 -0.000000
|
|---|
| 6419 | 15 C 0.358063 0.000000
|
|---|
| 6420 | 16 C -0.385304 -0.000000
|
|---|
| 6421 | 17 C -0.188382 0.000000
|
|---|
| 6422 | 18 C 0.080208 0.000000
|
|---|
| 6423 | 19 C 0.637751 0.000000
|
|---|
| 6424 | 20 C 0.468938 0.000000
|
|---|
| 6425 | 21 C 0.330505 -0.000000
|
|---|
| 6426 | 22 C 0.032255 0.000000
|
|---|
| 6427 | 23 C 0.316813 0.000000
|
|---|
| 6428 | 24 H 0.153204 0.000000
|
|---|
| 6429 | 25 H 0.155223 -0.000000
|
|---|
| 6430 | 26 H 0.151998 0.000000
|
|---|
| 6431 | 27 H 0.160246 0.000000
|
|---|
| 6432 | 28 H 0.152721 -0.000000
|
|---|
| 6433 | 29 H 0.151996 -0.000000
|
|---|
| 6434 | 30 N -0.590795 -0.000000
|
|---|
| 6435 | 31 N -0.696874 -0.000000
|
|---|
| 6436 | 32 O -0.523263 -0.000000
|
|---|
| 6437 | 33 C -0.127026 -0.000000
|
|---|
| 6438 | 34 C -0.115988 -0.000000
|
|---|
| 6439 | 35 C -0.095787 -0.000000
|
|---|
| 6440 | 36 C -0.126701 0.000000
|
|---|
| 6441 | 37 H 0.115729 -0.000000
|
|---|
| 6442 | 38 H 0.301756 0.000000
|
|---|
| 6443 | 39 H 0.113404 0.000000
|
|---|
| 6444 | 40 H 0.113646 -0.000000
|
|---|
| 6445 | 41 H 0.105159 -0.000000
|
|---|
| 6446 | Sum of Mulliken charges = -0.00000 -0.00000
|
|---|
| 6447 | Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|---|
| 6448 | 1 2
|
|---|
| 6449 | 1 C 0.000087 -0.000000
|
|---|
| 6450 | 2 C 0.029566 0.000000
|
|---|
| 6451 | 3 C 0.226931 0.000000
|
|---|
| 6452 | 4 C 0.032730 -0.000000
|
|---|
| 6453 | 5 C 0.002039 0.000000
|
|---|
| 6454 | 6 C 0.020799 -0.000000
|
|---|
| 6455 | 12 N -0.417454 -0.000000
|
|---|
| 6456 | 13 N -0.331042 0.000000
|
|---|
| 6457 | 14 O -0.613152 -0.000000
|
|---|
| 6458 | 15 C 0.358063 0.000000
|
|---|
| 6459 | 16 C 0.075122 -0.000000
|
|---|
| 6460 | 17 C 0.276581 -0.000000
|
|---|
| 6461 | 18 C 0.080208 0.000000
|
|---|
| 6462 | 19 C 0.637751 0.000000
|
|---|
| 6463 | 20 C 0.468938 0.000000
|
|---|
| 6464 | 21 C 0.330505 -0.000000
|
|---|
| 6465 | 22 C 0.032255 0.000000
|
|---|
| 6466 | 23 C 0.316813 0.000000
|
|---|
| 6467 | 30 N -0.590795 -0.000000
|
|---|
| 6468 | 31 N -0.395118 -0.000000
|
|---|
| 6469 | 32 O -0.523263 -0.000000
|
|---|
| 6470 | 33 C -0.013380 -0.000000
|
|---|
| 6471 | 34 C -0.010829 -0.000000
|
|---|
| 6472 | 35 C 0.017617 -0.000000
|
|---|
| 6473 | 36 C -0.010972 0.000000
|
|---|
| 6474 | APT charges:
|
|---|
| 6475 | 1
|
|---|
| 6476 | 1 C 0.017565
|
|---|
| 6477 | 2 C -0.103255
|
|---|
| 6478 | 3 C 0.593647
|
|---|
| 6479 | 4 C -0.150860
|
|---|
| 6480 | 5 C 0.004662
|
|---|
| 6481 | 6 C -0.061141
|
|---|
| 6482 | 7 H 0.024355
|
|---|
| 6483 | 8 H 0.068824
|
|---|
| 6484 | 9 H 0.071232
|
|---|
| 6485 | 10 H 0.022126
|
|---|
| 6486 | 11 H 0.026340
|
|---|
| 6487 | 12 N -0.793962
|
|---|
| 6488 | 13 N -1.034306
|
|---|
| 6489 | 14 O -1.059731
|
|---|
| 6490 | 15 C 1.096563
|
|---|
| 6491 | 16 C -0.025018
|
|---|
| 6492 | 17 C 0.562606
|
|---|
| 6493 | 18 C -0.679791
|
|---|
| 6494 | 19 C 1.235055
|
|---|
| 6495 | 20 C 0.151214
|
|---|
| 6496 | 21 C 1.650548
|
|---|
| 6497 | 22 C -0.509082
|
|---|
| 6498 | 23 C 1.141716
|
|---|
| 6499 | 24 H 0.067666
|
|---|
| 6500 | 25 H -0.006770
|
|---|
| 6501 | 26 H -0.004832
|
|---|
| 6502 | 27 H 0.027991
|
|---|
| 6503 | 28 H -0.091359
|
|---|
| 6504 | 29 H 0.022857
|
|---|
| 6505 | 30 N -0.162528
|
|---|
| 6506 | 31 N -1.349918
|
|---|
| 6507 | 32 O -1.107076
|
|---|
| 6508 | 33 C 0.196982
|
|---|
| 6509 | 34 C -0.318346
|
|---|
| 6510 | 35 C 0.333068
|
|---|
| 6511 | 36 C -0.454700
|
|---|
| 6512 | 37 H 0.045286
|
|---|
| 6513 | 38 H 0.469710
|
|---|
| 6514 | 39 H 0.021407
|
|---|
| 6515 | 40 H 0.045435
|
|---|
| 6516 | 41 H 0.015820
|
|---|
| 6517 | Sum of APT charges = 0.00000
|
|---|
| 6518 | APT charges with hydrogens summed into heavy atoms:
|
|---|
| 6519 | 1
|
|---|
| 6520 | 1 C 0.041920
|
|---|
| 6521 | 2 C -0.034431
|
|---|
| 6522 | 3 C 0.593647
|
|---|
| 6523 | 4 C -0.079628
|
|---|
| 6524 | 5 C 0.026787
|
|---|
| 6525 | 6 C -0.034801
|
|---|
| 6526 | 12 N -0.793962
|
|---|
| 6527 | 13 N -1.034306
|
|---|
| 6528 | 14 O -1.059731
|
|---|
| 6529 | 15 C 1.096563
|
|---|
| 6530 | 16 C 0.031046
|
|---|
| 6531 | 17 C 0.522094
|
|---|
| 6532 | 18 C -0.679791
|
|---|
| 6533 | 19 C 1.235055
|
|---|
| 6534 | 20 C 0.151214
|
|---|
| 6535 | 21 C 1.650548
|
|---|
| 6536 | 22 C -0.509082
|
|---|
| 6537 | 23 C 1.141716
|
|---|
| 6538 | 30 N -0.162528
|
|---|
| 6539 | 31 N -0.880208
|
|---|
| 6540 | 32 O -1.107076
|
|---|
| 6541 | 33 C 0.242417
|
|---|
| 6542 | 34 C -0.302527
|
|---|
| 6543 | 35 C 0.354475
|
|---|
| 6544 | 36 C -0.409414
|
|---|
| 6545 | Electronic spatial extent (au): <R**2>= 10905.4442
|
|---|
| 6546 | Charge= -0.0000 electrons
|
|---|
| 6547 | Dipole moment (field-independent basis, Debye):
|
|---|
| 6548 | X= 8.8007 Y= -0.7216 Z= -1.3199 Tot= 8.9283
|
|---|
| 6549 | Quadrupole moment (field-independent basis, Debye-Ang):
|
|---|
| 6550 | XX= -114.8074 YY= -130.8888 ZZ= -140.1914
|
|---|
| 6551 | XY= 27.6181 XZ= 2.4107 YZ= -1.4916
|
|---|
| 6552 | Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|---|
| 6553 | XX= 13.8218 YY= -2.2596 ZZ= -11.5622
|
|---|
| 6554 | XY= 27.6181 XZ= 2.4107 YZ= -1.4916
|
|---|
| 6555 | Octapole moment (field-independent basis, Debye-Ang**2):
|
|---|
| 6556 | XXX= 83.1891 YYY= -3.2461 ZZZ= -1.8863 XYY= 78.6701
|
|---|
| 6557 | XXY= -79.8323 XXZ= 14.2308 XZZ= 28.6346 YZZ= 9.2646
|
|---|
| 6558 | YYZ= -21.8022 XYZ= 0.2032
|
|---|
| 6559 | Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|---|
| 6560 | XXXX= -10273.3341 YYYY= -2700.6226 ZZZZ= -363.6732 XXXY= 237.0290
|
|---|
| 6561 | XXXZ= 150.4716 YYYX= 238.8222 YYYZ= 12.8564 ZZZX= 0.8786
|
|---|
| 6562 | ZZZY= 3.6400 XXYY= -2166.8129 XXZZ= -1989.9323 YYZZ= -545.6844
|
|---|
| 6563 | XXYZ= -39.9710 YYXZ= -12.8121 ZZXY= -21.1541
|
|---|
| 6564 | N-N= 2.025983768506D+03 E-N=-6.616852108409D+03 KE= 1.092784525809D+03
|
|---|
| 6565 | Exact polarizability: 554.840 38.280 369.720 6.455 27.907 156.106
|
|---|
| 6566 | Approx polarizability: 579.664 37.705 459.606 13.147 42.769 199.504
|
|---|
| 6567 | Isotropic Fermi Contact Couplings
|
|---|
| 6568 | Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|---|
| 6569 | 1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 6570 | 2 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 6571 | 3 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 6572 | 4 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 6573 | 5 C(13) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 6574 | 6 C(13) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 6575 | 7 H(1) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 6576 | 8 H(1) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 6577 | 9 H(1) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 6578 | 10 H(1) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 6579 | 11 H(1) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 6580 | 12 N(14) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 6581 | 13 N(14) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 6582 | 14 O(17) -0.00000 0.00000 0.00000 0.00000
|
|---|
| 6583 | 15 C(13) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 6584 | 16 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 6585 | 17 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 6586 | 18 C(13) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 6587 | 19 C(13) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 6588 | 20 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 6589 | 21 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 6590 | 22 C(13) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 6591 | 23 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 6592 | 24 H(1) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 6593 | 25 H(1) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 6594 | 26 H(1) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 6595 | 27 H(1) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 6596 | 28 H(1) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 6597 | 29 H(1) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 6598 | 30 N(14) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 6599 | 31 N(14) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 6600 | 32 O(17) -0.00000 0.00000 0.00000 0.00000
|
|---|
| 6601 | 33 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 6602 | 34 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 6603 | 35 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 6604 | 36 C(13) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 6605 | 37 H(1) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 6606 | 38 H(1) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 6607 | 39 H(1) 0.00000 0.00000 0.00000 0.00000
|
|---|
| 6608 | 40 H(1) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 6609 | 41 H(1) -0.00000 -0.00000 -0.00000 -0.00000
|
|---|
| 6610 | --------------------------------------------------------
|
|---|
| 6611 | Center ---- Spin Dipole Couplings ----
|
|---|
| 6612 | 3XX-RR 3YY-RR 3ZZ-RR
|
|---|
| 6613 | --------------------------------------------------------
|
|---|
| 6614 | 1 Atom 0.000000 0.000000 0.000000
|
|---|
| 6615 | 2 Atom 0.000000 0.000000 0.000000
|
|---|
| 6616 | 3 Atom 0.000000 0.000000 0.000000
|
|---|
| 6617 | 4 Atom 0.000000 0.000000 0.000000
|
|---|
| 6618 | 5 Atom 0.000000 0.000000 0.000000
|
|---|
| 6619 | 6 Atom 0.000000 0.000000 0.000000
|
|---|
| 6620 | 7 Atom 0.000000 0.000000 0.000000
|
|---|
| 6621 | 8 Atom 0.000000 0.000000 0.000000
|
|---|
| 6622 | 9 Atom 0.000000 0.000000 0.000000
|
|---|
| 6623 | 10 Atom 0.000000 0.000000 0.000000
|
|---|
| 6624 | 11 Atom 0.000000 0.000000 0.000000
|
|---|
| 6625 | 12 Atom 0.000000 0.000000 0.000000
|
|---|
| 6626 | 13 Atom 0.000000 0.000000 0.000000
|
|---|
| 6627 | 14 Atom 0.000000 0.000000 0.000000
|
|---|
| 6628 | 15 Atom 0.000000 0.000000 0.000000
|
|---|
| 6629 | 16 Atom 0.000000 0.000000 0.000000
|
|---|
| 6630 | 17 Atom 0.000000 0.000000 0.000000
|
|---|
| 6631 | 18 Atom 0.000000 0.000000 0.000000
|
|---|
| 6632 | 19 Atom 0.000000 0.000000 0.000000
|
|---|
| 6633 | 20 Atom 0.000000 0.000000 0.000000
|
|---|
| 6634 | 21 Atom 0.000000 0.000000 0.000000
|
|---|
| 6635 | 22 Atom 0.000000 0.000000 0.000000
|
|---|
| 6636 | 23 Atom 0.000000 0.000000 0.000000
|
|---|
| 6637 | 24 Atom 0.000000 0.000000 0.000000
|
|---|
| 6638 | 25 Atom 0.000000 0.000000 0.000000
|
|---|
| 6639 | 26 Atom 0.000000 0.000000 0.000000
|
|---|
| 6640 | 27 Atom 0.000000 0.000000 0.000000
|
|---|
| 6641 | 28 Atom 0.000000 0.000000 0.000000
|
|---|
| 6642 | 29 Atom 0.000000 0.000000 0.000000
|
|---|
| 6643 | 30 Atom 0.000000 0.000000 0.000000
|
|---|
| 6644 | 31 Atom 0.000000 0.000000 0.000000
|
|---|
| 6645 | 32 Atom 0.000000 0.000000 0.000000
|
|---|
| 6646 | 33 Atom 0.000000 0.000000 0.000000
|
|---|
| 6647 | 34 Atom 0.000000 0.000000 0.000000
|
|---|
| 6648 | 35 Atom 0.000000 0.000000 0.000000
|
|---|
| 6649 | 36 Atom 0.000000 0.000000 0.000000
|
|---|
| 6650 | 37 Atom 0.000000 0.000000 0.000000
|
|---|
| 6651 | 38 Atom 0.000000 0.000000 0.000000
|
|---|
| 6652 | 39 Atom 0.000000 0.000000 0.000000
|
|---|
| 6653 | 40 Atom 0.000000 0.000000 0.000000
|
|---|
| 6654 | 41 Atom 0.000000 0.000000 0.000000
|
|---|
| 6655 | --------------------------------------------------------
|
|---|
| 6656 | XY XZ YZ
|
|---|
| 6657 | --------------------------------------------------------
|
|---|
| 6658 | 1 Atom 0.000000 0.000000 0.000000
|
|---|
| 6659 | 2 Atom 0.000000 0.000000 0.000000
|
|---|
| 6660 | 3 Atom 0.000000 0.000000 0.000000
|
|---|
| 6661 | 4 Atom 0.000000 0.000000 0.000000
|
|---|
| 6662 | 5 Atom 0.000000 0.000000 0.000000
|
|---|
| 6663 | 6 Atom 0.000000 0.000000 0.000000
|
|---|
| 6664 | 7 Atom 0.000000 0.000000 0.000000
|
|---|
| 6665 | 8 Atom 0.000000 0.000000 0.000000
|
|---|
| 6666 | 9 Atom 0.000000 0.000000 0.000000
|
|---|
| 6667 | 10 Atom 0.000000 0.000000 0.000000
|
|---|
| 6668 | 11 Atom 0.000000 0.000000 0.000000
|
|---|
| 6669 | 12 Atom 0.000000 0.000000 0.000000
|
|---|
| 6670 | 13 Atom 0.000000 0.000000 0.000000
|
|---|
| 6671 | 14 Atom 0.000000 0.000000 0.000000
|
|---|
| 6672 | 15 Atom 0.000000 0.000000 0.000000
|
|---|
| 6673 | 16 Atom 0.000000 0.000000 0.000000
|
|---|
| 6674 | 17 Atom 0.000000 0.000000 0.000000
|
|---|
| 6675 | 18 Atom 0.000000 0.000000 0.000000
|
|---|
| 6676 | 19 Atom 0.000000 0.000000 0.000000
|
|---|
| 6677 | 20 Atom 0.000000 0.000000 0.000000
|
|---|
| 6678 | 21 Atom 0.000000 0.000000 0.000000
|
|---|
| 6679 | 22 Atom 0.000000 0.000000 0.000000
|
|---|
| 6680 | 23 Atom 0.000000 0.000000 0.000000
|
|---|
| 6681 | 24 Atom 0.000000 0.000000 0.000000
|
|---|
| 6682 | 25 Atom 0.000000 0.000000 0.000000
|
|---|
| 6683 | 26 Atom 0.000000 0.000000 0.000000
|
|---|
| 6684 | 27 Atom 0.000000 0.000000 0.000000
|
|---|
| 6685 | 28 Atom 0.000000 0.000000 0.000000
|
|---|
| 6686 | 29 Atom 0.000000 0.000000 0.000000
|
|---|
| 6687 | 30 Atom 0.000000 0.000000 0.000000
|
|---|
| 6688 | 31 Atom 0.000000 0.000000 0.000000
|
|---|
| 6689 | 32 Atom 0.000000 0.000000 0.000000
|
|---|
| 6690 | 33 Atom 0.000000 0.000000 0.000000
|
|---|
| 6691 | 34 Atom 0.000000 0.000000 0.000000
|
|---|
| 6692 | 35 Atom 0.000000 0.000000 0.000000
|
|---|
| 6693 | 36 Atom 0.000000 0.000000 0.000000
|
|---|
| 6694 | 37 Atom 0.000000 0.000000 0.000000
|
|---|
| 6695 | 38 Atom 0.000000 0.000000 0.000000
|
|---|
| 6696 | 39 Atom 0.000000 0.000000 0.000000
|
|---|
| 6697 | 40 Atom 0.000000 0.000000 0.000000
|
|---|
| 6698 | 41 Atom 0.000000 0.000000 0.000000
|
|---|
| 6699 | --------------------------------------------------------
|
|---|
| 6700 |
|
|---|
| 6701 |
|
|---|
| 6702 | ---------------------------------------------------------------------------------
|
|---|
| 6703 | Anisotropic Spin Dipole Couplings in Principal Axis System
|
|---|
| 6704 | ---------------------------------------------------------------------------------
|
|---|
| 6705 |
|
|---|
| 6706 | Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|---|
| 6707 |
|
|---|
| 6708 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6709 | 1 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6710 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6711 |
|
|---|
| 6712 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6713 | 2 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6714 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6715 |
|
|---|
| 6716 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6717 | 3 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6718 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6719 |
|
|---|
| 6720 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6721 | 4 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6722 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6723 |
|
|---|
| 6724 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6725 | 5 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6726 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6727 |
|
|---|
| 6728 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6729 | 6 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6730 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6731 |
|
|---|
| 6732 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6733 | 7 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6734 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6735 |
|
|---|
| 6736 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6737 | 8 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6738 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6739 |
|
|---|
| 6740 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6741 | 9 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6742 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6743 |
|
|---|
| 6744 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6745 | 10 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6746 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6747 |
|
|---|
| 6748 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6749 | 11 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6750 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6751 |
|
|---|
| 6752 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6753 | 12 N(14) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6754 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6755 |
|
|---|
| 6756 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6757 | 13 N(14) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6758 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6759 |
|
|---|
| 6760 | Baa 0.0000 -0.000 -0.000 -0.000 1.0000 0.0000 0.0000
|
|---|
| 6761 | 14 O(17) Bbb 0.0000 -0.000 -0.000 -0.000 -0.0000 1.0000 0.0000
|
|---|
| 6762 | Bcc 0.0000 -0.000 -0.000 -0.000 0.0000 0.0000 1.0000
|
|---|
| 6763 |
|
|---|
| 6764 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6765 | 15 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6766 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6767 |
|
|---|
| 6768 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6769 | 16 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6770 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6771 |
|
|---|
| 6772 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6773 | 17 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6774 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6775 |
|
|---|
| 6776 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6777 | 18 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6778 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6779 |
|
|---|
| 6780 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6781 | 19 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6782 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6783 |
|
|---|
| 6784 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6785 | 20 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6786 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6787 |
|
|---|
| 6788 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6789 | 21 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6790 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6791 |
|
|---|
| 6792 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6793 | 22 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6794 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6795 |
|
|---|
| 6796 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6797 | 23 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6798 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6799 |
|
|---|
| 6800 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6801 | 24 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6802 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6803 |
|
|---|
| 6804 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6805 | 25 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6806 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6807 |
|
|---|
| 6808 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6809 | 26 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6810 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6811 |
|
|---|
| 6812 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6813 | 27 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6814 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6815 |
|
|---|
| 6816 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6817 | 28 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6818 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6819 |
|
|---|
| 6820 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6821 | 29 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6822 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6823 |
|
|---|
| 6824 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6825 | 30 N(14) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6826 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6827 |
|
|---|
| 6828 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6829 | 31 N(14) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6830 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6831 |
|
|---|
| 6832 | Baa 0.0000 -0.000 -0.000 -0.000 1.0000 0.0000 0.0000
|
|---|
| 6833 | 32 O(17) Bbb 0.0000 -0.000 -0.000 -0.000 -0.0000 1.0000 0.0000
|
|---|
| 6834 | Bcc 0.0000 -0.000 -0.000 -0.000 0.0000 0.0000 1.0000
|
|---|
| 6835 |
|
|---|
| 6836 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6837 | 33 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6838 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6839 |
|
|---|
| 6840 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6841 | 34 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6842 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6843 |
|
|---|
| 6844 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6845 | 35 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6846 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6847 |
|
|---|
| 6848 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6849 | 36 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6850 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6851 |
|
|---|
| 6852 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6853 | 37 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6854 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6855 |
|
|---|
| 6856 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6857 | 38 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6858 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6859 |
|
|---|
| 6860 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6861 | 39 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6862 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6863 |
|
|---|
| 6864 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6865 | 40 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6866 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6867 |
|
|---|
| 6868 | Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|---|
| 6869 | 41 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000
|
|---|
| 6870 | Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|---|
| 6871 |
|
|---|
| 6872 |
|
|---|
| 6873 | ---------------------------------------------------------------------------------
|
|---|
| 6874 |
|
|---|
| 6875 | D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
|
|---|
| 6876 | Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
|
|---|
| 6877 | Full mass-weighted force constant matrix:
|
|---|
| 6878 | Low frequencies --- -9.9078 -8.0267 -3.2314 -0.0004 0.0005 0.0006
|
|---|
| 6879 | Low frequencies --- 23.0095 29.2363 49.3434
|
|---|
| 6880 | Diagonal vibrational polarizability:
|
|---|
| 6881 | 315.0164996 46.9010162 471.1013560
|
|---|
| 6882 | Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
|
|---|
| 6883 | activities (A**4/AMU), depolarization ratios for plane and unpolarized
|
|---|
| 6884 | incident light, reduced masses (AMU), force constants (mDyne/A),
|
|---|
| 6885 | and normal coordinates:
|
|---|
| 6886 | 1 2 3
|
|---|
| 6887 | A A A
|
|---|
| 6888 | Frequencies -- 22.9659 29.1447 49.3214
|
|---|
| 6889 | Red. masses -- 5.5964 6.0390 4.0877
|
|---|
| 6890 | Frc consts -- 0.0017 0.0030 0.0059
|
|---|
| 6891 | IR Inten -- 8.3978 0.7181 5.4123
|
|---|
| 6892 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 6893 | 1 6 -0.01 -0.04 0.13 -0.01 0.01 -0.08 0.20 0.13 -0.14
|
|---|
| 6894 | 2 6 -0.03 -0.06 0.09 -0.06 -0.01 0.03 0.17 0.10 -0.13
|
|---|
| 6895 | 3 6 0.01 -0.00 0.01 0.02 -0.01 0.03 0.01 -0.01 0.00
|
|---|
| 6896 | 4 6 0.05 0.09 -0.05 0.13 0.01 -0.07 -0.12 -0.09 0.13
|
|---|
| 6897 | 5 6 0.06 0.11 -0.02 0.18 0.03 -0.18 -0.09 -0.05 0.12
|
|---|
| 6898 | 6 6 0.03 0.04 0.07 0.11 0.03 -0.19 0.07 0.06 -0.02
|
|---|
| 6899 | 7 1 -0.04 -0.09 0.19 -0.06 0.00 -0.09 0.33 0.22 -0.25
|
|---|
| 6900 | 8 1 -0.06 -0.13 0.13 -0.15 -0.03 0.10 0.26 0.17 -0.22
|
|---|
| 6901 | 9 1 0.07 0.13 -0.11 0.19 0.01 -0.05 -0.24 -0.16 0.21
|
|---|
| 6902 | 10 1 0.09 0.18 -0.06 0.27 0.04 -0.26 -0.19 -0.11 0.22
|
|---|
| 6903 | 11 1 0.04 0.06 0.10 0.15 0.04 -0.28 0.10 0.09 -0.03
|
|---|
| 6904 | 12 7 -0.01 -0.02 -0.02 -0.02 -0.02 0.13 -0.01 -0.03 0.00
|
|---|
| 6905 | 13 7 -0.00 -0.01 -0.09 -0.01 -0.01 0.05 -0.01 -0.02 -0.05
|
|---|
| 6906 | 14 8 -0.00 -0.02 0.13 -0.01 -0.02 0.25 0.00 -0.04 0.12
|
|---|
| 6907 | 15 6 -0.00 -0.01 -0.05 -0.01 -0.01 0.04 -0.01 -0.02 -0.06
|
|---|
| 6908 | 16 6 -0.00 -0.01 -0.10 -0.02 -0.01 -0.04 -0.01 -0.02 -0.12
|
|---|
| 6909 | 17 6 -0.04 -0.04 -0.19 -0.04 -0.04 -0.03 0.02 -0.05 -0.02
|
|---|
| 6910 | 18 6 0.00 -0.02 0.03 -0.01 -0.01 0.11 -0.01 -0.03 0.00
|
|---|
| 6911 | 19 6 -0.00 -0.02 0.05 -0.01 -0.02 0.18 -0.01 -0.03 0.05
|
|---|
| 6912 | 20 6 0.00 -0.01 0.06 -0.01 -0.00 0.06 -0.01 -0.01 0.03
|
|---|
| 6913 | 21 6 0.01 -0.02 0.15 -0.02 0.01 -0.06 0.00 0.00 0.03
|
|---|
| 6914 | 22 6 0.00 0.00 0.04 -0.02 0.02 -0.07 -0.01 0.01 0.01
|
|---|
| 6915 | 23 6 -0.01 0.01 -0.09 -0.02 -0.00 0.05 -0.03 0.00 0.01
|
|---|
| 6916 | 24 1 0.02 -0.01 -0.02 -0.01 0.00 -0.03 -0.01 -0.01 -0.12
|
|---|
| 6917 | 25 1 -0.09 -0.05 -0.15 -0.04 -0.06 -0.07 -0.02 -0.06 -0.15
|
|---|
| 6918 | 26 1 0.07 0.03 -0.18 -0.00 0.04 -0.08 -0.01 0.02 -0.15
|
|---|
| 6919 | 27 1 -0.03 -0.02 -0.24 -0.04 -0.02 -0.10 -0.01 -0.03 -0.07
|
|---|
| 6920 | 28 1 -0.10 -0.09 -0.18 -0.08 -0.11 -0.02 0.07 -0.11 -0.03
|
|---|
| 6921 | 29 1 -0.03 -0.03 -0.21 -0.03 -0.01 -0.03 0.01 -0.03 0.05
|
|---|
| 6922 | 30 7 0.01 -0.02 0.10 -0.01 -0.00 0.07 -0.00 -0.02 0.02
|
|---|
| 6923 | 31 7 -0.01 0.01 -0.08 -0.01 -0.01 0.14 -0.02 -0.01 0.02
|
|---|
| 6924 | 32 8 0.03 -0.03 0.28 -0.03 0.03 -0.15 0.01 0.01 0.04
|
|---|
| 6925 | 33 6 -0.00 0.01 0.04 -0.03 0.03 -0.17 -0.02 0.04 -0.00
|
|---|
| 6926 | 34 6 -0.01 0.02 -0.08 -0.03 0.03 -0.16 -0.04 0.05 -0.02
|
|---|
| 6927 | 35 6 -0.03 0.04 -0.20 -0.02 0.01 -0.03 -0.05 0.03 -0.02
|
|---|
| 6928 | 36 6 -0.03 0.03 -0.21 -0.02 -0.00 0.08 -0.05 0.01 -0.00
|
|---|
| 6929 | 37 1 -0.04 0.04 -0.30 -0.01 -0.02 0.17 -0.06 0.00 -0.00
|
|---|
| 6930 | 38 1 -0.02 -0.00 -0.05 -0.01 -0.02 0.20 -0.03 -0.02 0.05
|
|---|
| 6931 | 39 1 -0.04 0.05 -0.29 -0.02 0.01 -0.02 -0.07 0.04 -0.04
|
|---|
| 6932 | 40 1 0.01 -0.00 0.14 -0.04 0.04 -0.27 -0.01 0.04 -0.00
|
|---|
| 6933 | 41 1 -0.02 0.03 -0.08 -0.04 0.04 -0.24 -0.04 0.06 -0.04
|
|---|
| 6934 | 4 5 6
|
|---|
| 6935 | A A A
|
|---|
| 6936 | Frequencies -- 53.3476 59.4328 96.4934
|
|---|
| 6937 | Red. masses -- 5.7119 6.0072 3.9240
|
|---|
| 6938 | Frc consts -- 0.0096 0.0125 0.0215
|
|---|
| 6939 | IR Inten -- 5.6049 0.3153 1.8072
|
|---|
| 6940 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 6941 | 1 6 -0.16 -0.03 -0.06 -0.02 -0.02 0.04 0.05 0.01 0.00
|
|---|
| 6942 | 2 6 -0.09 0.04 -0.05 0.02 -0.00 -0.05 0.04 -0.01 -0.04
|
|---|
| 6943 | 3 6 -0.05 0.01 0.01 -0.00 0.02 -0.09 -0.01 -0.02 -0.05
|
|---|
| 6944 | 4 6 -0.06 -0.09 0.04 -0.06 0.03 -0.04 -0.06 0.01 -0.02
|
|---|
| 6945 | 5 6 -0.13 -0.16 0.02 -0.11 0.01 0.05 -0.06 0.03 0.03
|
|---|
| 6946 | 6 6 -0.18 -0.14 -0.02 -0.09 -0.02 0.10 -0.00 0.03 0.04
|
|---|
| 6947 | 7 1 -0.19 -0.01 -0.10 -0.01 -0.04 0.07 0.10 0.01 0.01
|
|---|
| 6948 | 8 1 -0.08 0.12 -0.07 0.06 -0.01 -0.09 0.08 -0.03 -0.07
|
|---|
| 6949 | 9 1 -0.03 -0.11 0.07 -0.08 0.05 -0.07 -0.10 0.02 -0.04
|
|---|
| 6950 | 10 1 -0.14 -0.25 0.05 -0.16 0.01 0.09 -0.10 0.05 0.06
|
|---|
| 6951 | 11 1 -0.23 -0.20 -0.03 -0.13 -0.04 0.17 -0.00 0.04 0.08
|
|---|
| 6952 | 12 7 -0.02 0.05 0.04 0.01 0.02 -0.15 -0.02 -0.03 -0.08
|
|---|
| 6953 | 13 7 0.00 0.05 -0.03 0.01 0.01 -0.09 0.01 -0.03 -0.04
|
|---|
| 6954 | 14 8 -0.01 0.06 0.19 0.02 0.01 -0.12 -0.02 -0.02 0.10
|
|---|
| 6955 | 15 6 0.01 0.07 -0.05 0.01 0.00 -0.00 0.02 -0.03 0.09
|
|---|
| 6956 | 16 6 0.03 0.08 -0.14 0.01 0.00 0.06 0.05 -0.03 0.25
|
|---|
| 6957 | 17 6 0.02 -0.01 -0.04 -0.02 0.04 -0.11 -0.10 -0.03 -0.21
|
|---|
| 6958 | 18 6 -0.00 0.08 0.02 0.02 -0.00 0.02 0.01 -0.01 0.09
|
|---|
| 6959 | 19 6 -0.01 0.07 0.09 0.01 0.01 -0.08 -0.01 -0.02 0.04
|
|---|
| 6960 | 20 6 0.01 0.07 0.01 0.03 -0.02 0.18 0.00 0.03 -0.01
|
|---|
| 6961 | 21 6 -0.01 0.01 0.02 0.02 -0.01 0.08 -0.01 0.03 -0.07
|
|---|
| 6962 | 22 6 0.04 -0.03 -0.00 0.02 -0.01 0.02 0.00 0.02 -0.05
|
|---|
| 6963 | 23 6 0.09 0.01 -0.01 0.03 -0.02 0.17 0.01 0.03 -0.06
|
|---|
| 6964 | 24 1 0.04 0.11 -0.13 0.01 -0.01 0.09 0.09 -0.03 0.40
|
|---|
| 6965 | 25 1 0.02 0.01 -0.17 -0.01 0.04 0.07 -0.07 0.06 0.26
|
|---|
| 6966 | 26 1 0.05 0.12 -0.18 0.03 -0.03 0.06 0.17 -0.12 0.20
|
|---|
| 6967 | 27 1 0.04 0.01 -0.10 0.01 0.02 -0.05 0.00 -0.05 -0.18
|
|---|
| 6968 | 28 1 0.05 -0.06 -0.05 -0.08 0.11 -0.11 -0.29 0.02 -0.19
|
|---|
| 6969 | 29 1 0.01 -0.01 0.00 -0.02 0.01 -0.19 -0.07 -0.08 -0.40
|
|---|
| 6970 | 30 7 -0.00 0.09 0.03 0.02 -0.01 0.08 0.01 0.01 0.10
|
|---|
| 6971 | 31 7 0.07 0.07 -0.02 0.04 -0.04 0.32 0.01 0.04 -0.10
|
|---|
| 6972 | 32 8 -0.06 -0.01 0.03 0.01 -0.01 0.02 -0.02 0.03 -0.13
|
|---|
| 6973 | 33 6 0.05 -0.10 -0.01 0.00 0.02 -0.18 0.01 -0.01 0.01
|
|---|
| 6974 | 34 6 0.12 -0.13 -0.02 -0.00 0.02 -0.24 0.03 -0.02 0.07
|
|---|
| 6975 | 35 6 0.17 -0.08 -0.03 0.01 0.00 -0.08 0.04 -0.01 0.05
|
|---|
| 6976 | 36 6 0.16 -0.01 -0.03 0.03 -0.02 0.13 0.03 0.01 -0.02
|
|---|
| 6977 | 37 1 0.21 0.03 -0.03 0.04 -0.03 0.24 0.05 0.02 -0.02
|
|---|
| 6978 | 38 1 0.10 0.10 0.05 0.04 -0.03 0.20 0.01 0.03 0.00
|
|---|
| 6979 | 39 1 0.22 -0.10 -0.04 0.01 0.01 -0.13 0.06 -0.02 0.10
|
|---|
| 6980 | 40 1 0.01 -0.14 0.00 -0.01 0.03 -0.30 0.00 -0.02 0.02
|
|---|
| 6981 | 41 1 0.13 -0.18 -0.02 -0.01 0.04 -0.41 0.04 -0.04 0.13
|
|---|
| 6982 | 7 8 9
|
|---|
| 6983 | A A A
|
|---|
| 6984 | Frequencies -- 105.9703 139.3286 146.2632
|
|---|
| 6985 | Red. masses -- 5.5776 3.4197 5.6854
|
|---|
| 6986 | Frc consts -- 0.0369 0.0391 0.0717
|
|---|
| 6987 | IR Inten -- 5.8234 25.6439 2.1000
|
|---|
| 6988 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 6989 | 1 6 -0.10 -0.02 -0.00 0.01 -0.03 0.03 -0.00 0.01 -0.01
|
|---|
| 6990 | 2 6 0.02 0.09 -0.06 -0.00 -0.06 -0.04 -0.00 0.01 0.01
|
|---|
| 6991 | 3 6 0.09 0.10 -0.06 -0.03 -0.02 -0.10 0.00 0.00 0.01
|
|---|
| 6992 | 4 6 0.08 0.03 -0.03 -0.05 0.05 -0.10 0.01 -0.01 0.01
|
|---|
| 6993 | 5 6 -0.04 -0.09 0.02 -0.04 0.09 -0.04 0.00 -0.01 0.00
|
|---|
| 6994 | 6 6 -0.14 -0.12 0.05 -0.01 0.05 0.02 0.00 -0.00 -0.01
|
|---|
| 6995 | 7 1 -0.17 -0.04 0.01 0.03 -0.06 0.08 -0.00 0.01 -0.01
|
|---|
| 6996 | 8 1 0.04 0.16 -0.08 0.01 -0.11 -0.04 -0.00 0.02 0.01
|
|---|
| 6997 | 9 1 0.14 0.04 -0.04 -0.08 0.07 -0.14 0.01 -0.01 0.02
|
|---|
| 6998 | 10 1 -0.06 -0.16 0.06 -0.05 0.14 -0.04 0.01 -0.02 0.00
|
|---|
| 6999 | 11 1 -0.25 -0.22 0.11 0.00 0.07 0.07 0.00 -0.01 -0.01
|
|---|
| 7000 | 12 7 0.08 0.09 -0.04 -0.02 -0.03 -0.16 0.00 0.00 0.02
|
|---|
| 7001 | 13 7 0.01 0.10 -0.03 -0.02 -0.03 -0.12 0.00 0.00 0.02
|
|---|
| 7002 | 14 8 0.14 -0.00 0.15 -0.01 -0.03 0.18 0.00 0.01 0.02
|
|---|
| 7003 | 15 6 -0.02 0.03 0.01 0.01 -0.02 -0.05 -0.00 0.01 -0.00
|
|---|
| 7004 | 16 6 -0.12 0.02 0.01 0.03 -0.02 0.03 0.00 0.00 0.05
|
|---|
| 7005 | 17 6 -0.03 0.18 -0.02 0.13 0.04 0.22 -0.02 -0.01 -0.04
|
|---|
| 7006 | 18 6 0.04 -0.03 0.03 -0.01 -0.02 -0.01 -0.00 0.01 -0.04
|
|---|
| 7007 | 19 6 0.10 0.01 0.05 -0.02 -0.02 0.02 0.00 0.00 -0.01
|
|---|
| 7008 | 20 6 0.04 -0.12 -0.02 -0.01 0.01 0.01 -0.00 0.00 -0.09
|
|---|
| 7009 | 21 6 0.06 -0.06 -0.04 -0.01 0.01 0.00 0.00 -0.00 -0.02
|
|---|
| 7010 | 22 6 0.01 -0.02 -0.02 -0.00 0.01 -0.02 -0.01 0.02 -0.22
|
|---|
| 7011 | 23 6 -0.04 -0.07 -0.04 0.00 0.01 -0.01 -0.01 0.01 -0.08
|
|---|
| 7012 | 24 1 -0.13 -0.06 0.05 -0.01 -0.02 -0.17 0.01 -0.00 0.11
|
|---|
| 7013 | 25 1 -0.19 0.04 -0.00 0.26 0.06 0.13 -0.05 0.04 0.05
|
|---|
| 7014 | 26 1 -0.13 0.07 -0.01 -0.13 -0.11 0.21 0.04 -0.02 0.04
|
|---|
| 7015 | 27 1 -0.09 0.18 0.01 0.10 -0.03 0.42 -0.02 0.01 -0.08
|
|---|
| 7016 | 28 1 -0.03 0.20 -0.02 0.35 0.24 0.19 -0.06 -0.05 -0.03
|
|---|
| 7017 | 29 1 0.00 0.23 -0.04 0.06 -0.03 0.31 -0.01 0.01 -0.05
|
|---|
| 7018 | 30 7 0.03 -0.11 0.03 0.00 0.00 0.02 -0.00 0.00 -0.06
|
|---|
| 7019 | 31 7 -0.01 -0.12 -0.07 -0.00 0.01 -0.03 -0.01 0.01 -0.14
|
|---|
| 7020 | 32 8 0.12 -0.05 -0.06 -0.01 0.01 0.01 0.03 -0.05 0.33
|
|---|
| 7021 | 33 6 0.01 0.06 0.02 -0.00 -0.00 -0.02 -0.02 0.04 -0.26
|
|---|
| 7022 | 34 6 -0.07 0.09 0.05 0.01 -0.01 -0.00 -0.01 0.01 -0.06
|
|---|
| 7023 | 35 6 -0.13 0.04 0.03 0.01 -0.01 0.02 0.01 -0.03 0.23
|
|---|
| 7024 | 36 6 -0.12 -0.04 -0.02 0.01 0.00 0.01 0.01 -0.03 0.21
|
|---|
| 7025 | 37 1 -0.18 -0.08 -0.03 0.02 0.00 0.03 0.02 -0.06 0.42
|
|---|
| 7026 | 38 1 -0.04 -0.15 0.01 0.00 0.01 0.06 -0.01 0.00 -0.05
|
|---|
| 7027 | 39 1 -0.19 0.06 0.05 0.02 -0.01 0.04 0.03 -0.05 0.47
|
|---|
| 7028 | 40 1 0.07 0.10 0.03 -0.01 -0.01 -0.03 -0.03 0.06 -0.41
|
|---|
| 7029 | 41 1 -0.08 0.14 0.09 0.01 -0.01 -0.00 -0.01 0.02 -0.09
|
|---|
| 7030 | 10 11 12
|
|---|
| 7031 | A A A
|
|---|
| 7032 | Frequencies -- 161.4573 174.7153 190.3303
|
|---|
| 7033 | Red. masses -- 1.1201 2.2133 1.5061
|
|---|
| 7034 | Frc consts -- 0.0172 0.0398 0.0321
|
|---|
| 7035 | IR Inten -- 3.6885 0.6779 0.4360
|
|---|
| 7036 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 7037 | 1 6 0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00
|
|---|
| 7038 | 2 6 -0.00 0.01 0.01 -0.02 0.01 0.01 -0.02 -0.00 0.01
|
|---|
| 7039 | 3 6 -0.00 -0.00 0.02 -0.01 0.01 0.02 -0.02 -0.01 0.01
|
|---|
| 7040 | 4 6 0.00 -0.01 0.02 -0.00 0.00 0.02 -0.02 -0.00 0.01
|
|---|
| 7041 | 5 6 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.00
|
|---|
| 7042 | 6 6 0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.00 0.02 -0.02
|
|---|
| 7043 | 7 1 0.00 0.01 -0.02 -0.02 0.01 -0.01 0.00 0.01 -0.01
|
|---|
| 7044 | 8 1 -0.00 0.01 0.01 -0.02 0.02 0.02 -0.03 -0.01 0.01
|
|---|
| 7045 | 9 1 0.01 -0.01 0.02 -0.00 -0.01 0.02 -0.03 -0.00 0.01
|
|---|
| 7046 | 10 1 0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.00 0.02 -0.01
|
|---|
| 7047 | 11 1 0.01 -0.00 -0.02 0.00 0.01 -0.03 0.02 0.04 -0.03
|
|---|
| 7048 | 12 7 0.00 0.00 0.02 -0.00 0.01 0.02 -0.00 0.01 -0.01
|
|---|
| 7049 | 13 7 0.01 0.00 0.02 0.01 0.01 -0.02 0.01 0.00 0.01
|
|---|
| 7050 | 14 8 -0.00 0.01 0.02 -0.00 0.02 0.08 -0.01 0.03 0.05
|
|---|
| 7051 | 15 6 0.00 0.01 -0.00 0.00 0.03 -0.06 0.02 0.02 -0.01
|
|---|
| 7052 | 16 6 0.03 0.01 -0.00 0.03 0.02 0.16 0.09 0.03 0.02
|
|---|
| 7053 | 17 6 -0.03 0.01 -0.04 0.03 -0.05 -0.05 0.02 0.00 0.02
|
|---|
| 7054 | 18 6 0.00 0.01 -0.02 -0.00 0.03 -0.12 0.00 0.03 -0.05
|
|---|
| 7055 | 19 6 0.00 0.01 0.00 0.00 0.02 -0.01 -0.00 0.03 -0.01
|
|---|
| 7056 | 20 6 0.00 -0.01 -0.02 0.00 -0.01 -0.05 0.01 -0.02 -0.03
|
|---|
| 7057 | 21 6 0.00 -0.01 0.00 0.01 -0.02 0.01 0.01 -0.03 0.00
|
|---|
| 7058 | 22 6 -0.00 -0.01 0.01 0.01 -0.02 0.06 0.00 -0.03 0.03
|
|---|
| 7059 | 23 6 -0.00 -0.01 0.01 -0.00 -0.02 0.05 -0.01 -0.03 0.03
|
|---|
| 7060 | 24 1 -0.05 0.04 -0.41 0.01 0.01 0.06 0.19 0.09 0.44
|
|---|
| 7061 | 25 1 0.45 0.06 0.14 0.18 0.21 0.29 -0.29 -0.02 -0.11
|
|---|
| 7062 | 26 1 -0.27 -0.07 0.28 -0.06 -0.15 0.34 0.44 0.04 -0.26
|
|---|
| 7063 | 27 1 0.21 -0.10 0.22 -0.20 0.08 -0.40 0.24 -0.10 0.27
|
|---|
| 7064 | 28 1 -0.24 0.31 -0.02 0.19 -0.45 -0.07 -0.11 0.30 0.03
|
|---|
| 7065 | 29 1 -0.07 -0.21 -0.35 0.07 0.19 0.27 -0.04 -0.22 -0.23
|
|---|
| 7066 | 30 7 -0.00 0.00 -0.04 -0.01 0.01 -0.14 -0.01 0.00 -0.08
|
|---|
| 7067 | 31 7 -0.00 -0.01 0.01 0.00 -0.03 0.03 -0.00 -0.03 0.01
|
|---|
| 7068 | 32 8 0.00 -0.01 0.01 0.01 -0.02 0.01 0.01 -0.03 0.00
|
|---|
| 7069 | 33 6 -0.00 -0.00 0.01 0.00 -0.00 0.03 -0.00 -0.00 0.02
|
|---|
| 7070 | 34 6 -0.01 0.00 -0.01 -0.01 0.01 -0.03 -0.02 0.01 -0.02
|
|---|
| 7071 | 35 6 -0.01 0.00 -0.01 -0.02 0.00 -0.05 -0.03 -0.00 -0.02
|
|---|
| 7072 | 36 6 -0.01 -0.01 -0.00 -0.02 -0.01 0.01 -0.03 -0.02 0.01
|
|---|
| 7073 | 37 1 -0.01 -0.01 -0.01 -0.03 -0.02 -0.01 -0.04 -0.03 0.00
|
|---|
| 7074 | 38 1 -0.00 -0.01 0.00 0.00 -0.02 0.03 -0.00 -0.03 0.01
|
|---|
| 7075 | 39 1 -0.01 0.00 -0.02 -0.04 0.01 -0.10 -0.05 0.01 -0.05
|
|---|
| 7076 | 40 1 0.00 0.00 0.01 0.01 0.00 0.04 0.01 0.01 0.02
|
|---|
| 7077 | 41 1 -0.01 0.01 -0.01 -0.02 0.02 -0.07 -0.03 0.02 -0.04
|
|---|
| 7078 | 13 14 15
|
|---|
| 7079 | A A A
|
|---|
| 7080 | Frequencies -- 197.8678 203.9186 258.9992
|
|---|
| 7081 | Red. masses -- 4.5110 5.9534 5.1275
|
|---|
| 7082 | Frc consts -- 0.1041 0.1459 0.2027
|
|---|
| 7083 | IR Inten -- 4.7368 0.3231 1.3383
|
|---|
| 7084 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 7085 | 1 6 -0.06 0.05 -0.01 -0.06 0.04 -0.02 -0.01 -0.01 0.00
|
|---|
| 7086 | 2 6 -0.11 0.01 0.03 -0.13 -0.03 0.04 -0.06 -0.04 0.10
|
|---|
| 7087 | 3 6 -0.09 0.00 0.02 -0.12 -0.03 0.04 -0.02 -0.02 0.09
|
|---|
| 7088 | 4 6 -0.10 0.02 0.03 -0.15 -0.01 0.04 -0.02 -0.08 0.11
|
|---|
| 7089 | 5 6 -0.06 0.07 -0.02 -0.08 0.06 -0.02 0.03 -0.06 0.01
|
|---|
| 7090 | 6 6 -0.02 0.10 -0.05 -0.01 0.11 -0.07 0.08 0.01 -0.07
|
|---|
| 7091 | 7 1 -0.04 0.06 -0.02 -0.03 0.05 -0.03 -0.02 0.01 -0.03
|
|---|
| 7092 | 8 1 -0.13 -0.00 0.05 -0.16 -0.05 0.07 -0.09 -0.04 0.13
|
|---|
| 7093 | 9 1 -0.13 0.01 0.03 -0.19 -0.02 0.05 -0.01 -0.11 0.15
|
|---|
| 7094 | 10 1 -0.04 0.08 -0.03 -0.06 0.08 -0.04 0.06 -0.07 -0.00
|
|---|
| 7095 | 11 1 0.03 0.14 -0.10 0.07 0.18 -0.14 0.16 0.06 -0.18
|
|---|
| 7096 | 12 7 -0.04 0.03 0.01 -0.08 -0.02 0.01 0.03 0.01 -0.02
|
|---|
| 7097 | 13 7 0.02 0.01 -0.02 -0.07 -0.03 0.04 -0.00 0.04 -0.13
|
|---|
| 7098 | 14 8 -0.06 0.08 -0.07 -0.02 -0.07 0.03 0.04 0.01 0.01
|
|---|
| 7099 | 15 6 0.05 0.06 0.04 -0.08 -0.04 0.01 -0.01 0.02 -0.12
|
|---|
| 7100 | 16 6 0.17 0.08 -0.05 -0.23 -0.07 0.01 -0.08 0.01 0.07
|
|---|
| 7101 | 17 6 0.09 -0.11 -0.01 -0.11 0.01 0.03 0.05 0.06 -0.03
|
|---|
| 7102 | 18 6 0.02 0.07 0.12 -0.04 -0.05 -0.04 0.00 0.00 -0.08
|
|---|
| 7103 | 19 6 -0.03 0.07 0.01 -0.06 -0.05 -0.00 0.02 0.01 -0.04
|
|---|
| 7104 | 20 6 0.05 -0.10 0.06 0.07 -0.04 -0.04 0.01 -0.01 0.12
|
|---|
| 7105 | 21 6 0.07 -0.09 -0.02 0.15 -0.00 -0.01 -0.02 0.01 -0.04
|
|---|
| 7106 | 22 6 0.03 -0.05 -0.08 0.13 0.03 0.03 -0.03 0.03 -0.24
|
|---|
| 7107 | 23 6 0.00 -0.08 -0.06 0.10 -0.00 0.02 -0.01 0.02 -0.12
|
|---|
| 7108 | 24 1 0.15 0.21 -0.26 -0.24 -0.20 0.05 -0.07 -0.10 0.20
|
|---|
| 7109 | 25 1 0.40 0.02 -0.02 -0.32 -0.04 -0.00 -0.19 0.17 0.12
|
|---|
| 7110 | 26 1 0.06 0.05 0.05 -0.25 0.01 -0.02 -0.04 -0.07 0.09
|
|---|
| 7111 | 27 1 0.04 -0.04 -0.21 -0.07 -0.03 0.13 0.11 0.01 0.11
|
|---|
| 7112 | 28 1 0.20 -0.32 -0.03 -0.18 0.13 0.04 0.09 0.21 -0.04
|
|---|
| 7113 | 29 1 0.07 -0.05 0.18 -0.10 -0.04 -0.08 0.01 -0.03 -0.07
|
|---|
| 7114 | 30 7 0.01 -0.04 0.17 0.01 -0.00 -0.07 0.01 -0.00 -0.00
|
|---|
| 7115 | 31 7 0.02 -0.10 -0.03 0.10 -0.04 -0.01 0.01 -0.02 0.26
|
|---|
| 7116 | 32 8 0.10 -0.07 -0.05 0.27 0.04 -0.01 -0.03 -0.00 0.04
|
|---|
| 7117 | 33 6 0.03 0.02 -0.03 0.13 0.06 0.01 -0.01 0.01 -0.06
|
|---|
| 7118 | 34 6 -0.03 0.03 0.05 0.11 0.08 -0.02 0.01 -0.03 0.19
|
|---|
| 7119 | 35 6 -0.07 -0.00 0.05 0.08 0.05 -0.02 0.00 -0.01 0.03
|
|---|
| 7120 | 36 6 -0.06 -0.06 -0.02 0.09 0.01 0.01 -0.02 0.03 -0.19
|
|---|
| 7121 | 37 1 -0.11 -0.10 -0.01 0.07 0.00 0.00 -0.02 0.03 -0.22
|
|---|
| 7122 | 38 1 0.02 -0.10 -0.04 0.11 -0.04 0.01 0.00 -0.01 0.11
|
|---|
| 7123 | 39 1 -0.11 0.01 0.11 0.05 0.07 -0.04 0.01 -0.02 0.13
|
|---|
| 7124 | 40 1 0.08 0.06 -0.03 0.15 0.07 0.01 -0.01 -0.00 -0.03
|
|---|
| 7125 | 41 1 -0.03 0.08 0.10 0.10 0.10 -0.05 0.03 -0.06 0.44
|
|---|
| 7126 | 16 17 18
|
|---|
| 7127 | A A A
|
|---|
| 7128 | Frequencies -- 265.9420 280.6536 282.9905
|
|---|
| 7129 | Red. masses -- 5.4131 4.4670 4.5710
|
|---|
| 7130 | Frc consts -- 0.2256 0.2073 0.2157
|
|---|
| 7131 | IR Inten -- 3.5753 3.1010 27.6282
|
|---|
| 7132 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 7133 | 1 6 -0.01 0.04 -0.01 -0.06 0.06 -0.02 0.08 -0.07 0.02
|
|---|
| 7134 | 2 6 0.08 0.10 -0.14 -0.00 0.12 0.02 0.01 -0.13 0.01
|
|---|
| 7135 | 3 6 0.03 0.06 -0.10 0.04 0.08 0.07 -0.02 -0.08 -0.04
|
|---|
| 7136 | 4 6 0.06 0.13 -0.14 0.08 0.06 0.05 -0.05 -0.09 -0.02
|
|---|
| 7137 | 5 6 -0.03 0.08 -0.02 0.04 -0.00 0.00 -0.01 -0.04 0.01
|
|---|
| 7138 | 6 6 -0.14 -0.02 0.11 -0.06 -0.01 -0.01 0.09 -0.02 -0.00
|
|---|
| 7139 | 7 1 -0.01 0.01 0.03 -0.11 0.07 -0.04 0.11 -0.07 0.03
|
|---|
| 7140 | 8 1 0.13 0.13 -0.19 -0.02 0.20 0.02 0.03 -0.20 0.02
|
|---|
| 7141 | 9 1 0.07 0.17 -0.19 0.13 0.05 0.07 -0.08 -0.09 -0.02
|
|---|
| 7142 | 10 1 -0.05 0.08 -0.00 0.07 -0.06 -0.01 -0.04 0.01 0.02
|
|---|
| 7143 | 11 1 -0.27 -0.12 0.26 -0.10 -0.07 -0.01 0.15 0.04 -0.02
|
|---|
| 7144 | 12 7 -0.05 -0.03 0.08 -0.01 0.00 0.06 0.02 0.01 -0.07
|
|---|
| 7145 | 13 7 -0.02 -0.06 0.15 -0.03 0.01 -0.13 0.03 0.02 0.07
|
|---|
| 7146 | 14 8 -0.05 -0.04 0.02 -0.02 -0.02 -0.04 -0.06 0.09 0.04
|
|---|
| 7147 | 15 6 -0.02 -0.03 0.07 -0.02 0.00 -0.10 0.01 0.03 0.06
|
|---|
| 7148 | 16 6 0.09 -0.02 -0.03 -0.03 -0.01 0.06 0.08 0.05 -0.05
|
|---|
| 7149 | 17 6 -0.05 -0.13 0.05 0.12 -0.13 -0.01 -0.10 0.18 0.00
|
|---|
| 7150 | 18 6 -0.02 -0.01 -0.01 -0.01 -0.03 -0.03 0.01 0.05 0.01
|
|---|
| 7151 | 19 6 -0.04 -0.04 0.04 -0.01 -0.02 -0.01 0.00 0.06 -0.00
|
|---|
| 7152 | 20 6 -0.00 -0.02 -0.01 -0.02 -0.03 0.04 -0.01 -0.03 -0.02
|
|---|
| 7153 | 21 6 0.02 0.01 -0.07 0.01 0.05 0.04 0.02 0.04 -0.01
|
|---|
| 7154 | 22 6 -0.01 0.03 -0.15 -0.09 0.06 0.05 -0.09 0.05 0.00
|
|---|
| 7155 | 23 6 -0.01 0.01 -0.05 -0.08 0.06 0.01 -0.09 0.04 0.01
|
|---|
| 7156 | 24 1 0.11 0.10 -0.04 -0.02 -0.05 0.16 0.08 0.12 -0.11
|
|---|
| 7157 | 25 1 0.12 -0.13 -0.08 -0.10 0.12 0.11 0.14 -0.05 -0.08
|
|---|
| 7158 | 26 1 0.14 -0.00 -0.08 0.02 -0.11 0.08 0.06 0.09 -0.06
|
|---|
| 7159 | 27 1 -0.01 -0.10 -0.05 0.35 -0.20 0.14 -0.35 0.24 -0.12
|
|---|
| 7160 | 28 1 -0.12 -0.22 0.06 0.16 0.05 -0.02 -0.09 0.03 0.00
|
|---|
| 7161 | 29 1 -0.04 -0.12 0.03 -0.01 -0.39 -0.06 0.03 0.43 0.07
|
|---|
| 7162 | 30 7 -0.03 0.02 -0.14 0.00 -0.06 0.08 -0.02 -0.02 -0.03
|
|---|
| 7163 | 31 7 0.01 -0.04 0.23 -0.08 0.01 -0.07 -0.07 -0.02 0.03
|
|---|
| 7164 | 32 8 0.11 0.02 0.07 0.21 0.13 -0.04 0.24 0.10 0.01
|
|---|
| 7165 | 33 6 -0.00 -0.01 -0.02 -0.10 -0.08 -0.01 -0.10 -0.09 -0.00
|
|---|
| 7166 | 34 6 0.03 -0.03 0.13 -0.01 -0.12 -0.05 -0.02 -0.13 -0.00
|
|---|
| 7167 | 35 6 0.02 -0.01 -0.01 0.04 -0.09 0.00 0.01 -0.10 -0.02
|
|---|
| 7168 | 36 6 0.00 0.02 -0.13 0.01 0.02 0.03 -0.01 0.01 -0.01
|
|---|
| 7169 | 37 1 0.02 0.04 -0.17 0.10 0.09 0.05 0.07 0.07 -0.01
|
|---|
| 7170 | 38 1 0.01 -0.03 0.09 -0.11 -0.04 -0.05 -0.10 -0.05 0.02
|
|---|
| 7171 | 39 1 0.03 -0.02 0.02 0.10 -0.12 0.00 0.07 -0.12 -0.03
|
|---|
| 7172 | 40 1 -0.02 -0.02 0.01 -0.20 -0.16 -0.02 -0.19 -0.16 -0.00
|
|---|
| 7173 | 41 1 0.04 -0.06 0.30 -0.01 -0.17 -0.09 -0.01 -0.17 0.00
|
|---|
| 7174 | 19 20 21
|
|---|
| 7175 | A A A
|
|---|
| 7176 | Frequencies -- 307.6556 326.9694 375.1090
|
|---|
| 7177 | Red. masses -- 5.7792 3.5530 8.0180
|
|---|
| 7178 | Frc consts -- 0.3223 0.2238 0.6647
|
|---|
| 7179 | IR Inten -- 36.7079 44.5962 61.8174
|
|---|
| 7180 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 7181 | 1 6 -0.14 0.08 -0.03 0.00 0.02 -0.01 -0.02 0.02 -0.00
|
|---|
| 7182 | 2 6 -0.15 0.06 0.05 0.03 0.06 0.03 -0.00 0.05 0.05
|
|---|
| 7183 | 3 6 -0.03 0.05 0.05 0.02 0.03 0.07 0.03 0.04 0.05
|
|---|
| 7184 | 4 6 -0.10 0.05 0.09 0.08 0.01 0.04 0.04 0.01 0.06
|
|---|
| 7185 | 5 6 -0.08 0.06 0.00 0.05 -0.04 0.01 0.03 -0.03 0.02
|
|---|
| 7186 | 6 6 -0.07 0.13 -0.10 -0.01 -0.05 0.01 0.01 -0.01 -0.03
|
|---|
| 7187 | 7 1 -0.15 0.08 -0.04 -0.03 0.04 -0.05 -0.06 0.04 -0.03
|
|---|
| 7188 | 8 1 -0.21 0.11 0.09 0.03 0.11 0.02 -0.03 0.10 0.06
|
|---|
| 7189 | 9 1 -0.13 0.03 0.11 0.14 0.01 0.06 0.09 -0.00 0.09
|
|---|
| 7190 | 10 1 -0.04 0.01 -0.02 0.08 -0.07 -0.00 0.05 -0.08 0.01
|
|---|
| 7191 | 11 1 -0.01 0.17 -0.20 -0.04 -0.09 0.01 0.01 -0.02 -0.07
|
|---|
| 7192 | 12 7 0.06 0.02 -0.06 -0.05 -0.04 0.04 -0.02 -0.03 -0.05
|
|---|
| 7193 | 13 7 0.05 -0.03 0.05 -0.12 -0.03 -0.11 -0.03 -0.01 -0.30
|
|---|
| 7194 | 14 8 0.29 -0.17 0.00 -0.08 -0.06 -0.02 -0.13 0.01 -0.09
|
|---|
| 7195 | 15 6 0.04 -0.10 0.06 -0.08 -0.04 -0.10 0.04 -0.03 0.13
|
|---|
| 7196 | 16 6 0.19 -0.09 -0.04 0.20 -0.01 -0.00 0.00 -0.04 0.02
|
|---|
| 7197 | 17 6 -0.03 0.07 -0.01 -0.15 0.15 0.04 0.07 0.08 -0.05
|
|---|
| 7198 | 18 6 0.04 -0.12 0.01 -0.08 -0.03 -0.06 0.02 -0.04 0.39
|
|---|
| 7199 | 19 6 0.10 -0.10 -0.02 -0.07 -0.06 -0.02 -0.05 -0.02 0.17
|
|---|
| 7200 | 20 6 -0.02 0.03 -0.04 -0.01 -0.01 0.06 -0.02 0.04 -0.30
|
|---|
| 7201 | 21 6 -0.04 0.05 -0.01 0.02 -0.02 0.03 -0.00 0.02 -0.22
|
|---|
| 7202 | 22 6 -0.05 0.04 0.01 0.04 -0.01 -0.00 0.00 0.00 -0.07
|
|---|
| 7203 | 23 6 -0.04 0.04 0.02 0.04 -0.01 -0.02 0.01 -0.02 0.07
|
|---|
| 7204 | 24 1 0.22 0.09 -0.09 0.26 0.24 0.06 -0.01 -0.06 -0.02
|
|---|
| 7205 | 25 1 0.29 -0.21 -0.07 0.29 0.02 0.04 0.01 -0.11 -0.01
|
|---|
| 7206 | 26 1 0.23 -0.12 -0.06 0.33 -0.23 0.03 -0.03 0.05 -0.00
|
|---|
| 7207 | 27 1 -0.18 0.11 -0.11 -0.36 0.14 0.10 -0.02 0.04 0.08
|
|---|
| 7208 | 28 1 -0.05 -0.06 -0.01 -0.03 0.19 0.02 0.28 0.20 -0.08
|
|---|
| 7209 | 29 1 0.04 0.22 0.03 -0.08 0.31 0.11 0.05 0.08 0.06
|
|---|
| 7210 | 30 7 0.04 -0.05 -0.05 -0.04 0.01 0.06 -0.02 0.03 -0.14
|
|---|
| 7211 | 31 7 -0.04 0.03 0.02 0.03 -0.00 -0.03 0.01 -0.02 0.11
|
|---|
| 7212 | 32 8 -0.04 0.05 0.03 0.02 -0.01 -0.03 0.02 -0.02 0.12
|
|---|
| 7213 | 33 6 -0.06 -0.03 0.01 0.05 0.04 -0.01 0.02 -0.02 0.12
|
|---|
| 7214 | 34 6 -0.02 -0.05 -0.00 0.03 0.05 -0.00 0.00 0.00 0.01
|
|---|
| 7215 | 35 6 0.01 -0.02 -0.01 0.02 0.03 0.02 -0.02 0.01 -0.13
|
|---|
| 7216 | 36 6 -0.00 0.03 0.00 0.03 -0.01 -0.01 0.00 -0.02 0.09
|
|---|
| 7217 | 37 1 0.04 0.06 0.00 0.01 -0.02 -0.00 -0.00 -0.04 0.14
|
|---|
| 7218 | 38 1 -0.07 -0.02 0.03 0.04 0.01 -0.02 0.02 -0.00 0.09
|
|---|
| 7219 | 39 1 0.04 -0.03 -0.03 0.00 0.04 0.05 -0.04 0.04 -0.31
|
|---|
| 7220 | 40 1 -0.10 -0.06 0.01 0.08 0.06 -0.02 0.03 -0.03 0.23
|
|---|
| 7221 | 41 1 -0.01 -0.07 -0.00 0.03 0.06 -0.00 0.00 0.01 0.02
|
|---|
| 7222 | 22 23 24
|
|---|
| 7223 | A A A
|
|---|
| 7224 | Frequencies -- 408.5502 420.9759 424.5584
|
|---|
| 7225 | Red. masses -- 6.1169 3.0294 3.6371
|
|---|
| 7226 | Frc consts -- 0.6016 0.3163 0.3863
|
|---|
| 7227 | IR Inten -- 0.8177 1.1502 7.7449
|
|---|
| 7228 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 7229 | 1 6 0.08 -0.07 0.04 -0.13 -0.11 0.13 -0.00 -0.02 0.02
|
|---|
| 7230 | 2 6 0.02 -0.11 -0.03 0.14 0.10 -0.13 0.01 -0.00 -0.01
|
|---|
| 7231 | 3 6 -0.03 -0.04 -0.10 0.00 -0.00 0.00 0.00 0.00 -0.01
|
|---|
| 7232 | 4 6 -0.04 -0.08 -0.09 -0.13 -0.11 0.14 -0.02 -0.02 0.00
|
|---|
| 7233 | 5 6 -0.01 -0.02 -0.01 0.13 0.10 -0.13 0.01 0.00 -0.01
|
|---|
| 7234 | 6 6 0.08 -0.03 0.03 0.00 -0.00 -0.00 0.01 -0.00 0.00
|
|---|
| 7235 | 7 1 0.09 -0.10 0.09 -0.27 -0.23 0.28 -0.02 -0.03 0.04
|
|---|
| 7236 | 8 1 0.03 -0.26 -0.00 0.29 0.23 -0.28 0.02 -0.02 -0.02
|
|---|
| 7237 | 9 1 -0.10 -0.10 -0.07 -0.26 -0.23 0.27 -0.04 -0.04 0.02
|
|---|
| 7238 | 10 1 -0.09 0.04 0.04 0.28 0.22 -0.28 0.01 0.02 -0.01
|
|---|
| 7239 | 11 1 0.10 -0.01 0.07 0.01 0.00 -0.01 0.02 0.00 0.00
|
|---|
| 7240 | 12 7 -0.06 0.07 0.14 0.00 -0.00 -0.02 -0.02 0.01 0.02
|
|---|
| 7241 | 13 7 -0.15 0.10 -0.06 -0.00 0.00 0.01 -0.02 0.02 -0.07
|
|---|
| 7242 | 14 8 0.32 -0.12 -0.07 -0.00 0.01 0.00 0.04 -0.02 -0.03
|
|---|
| 7243 | 15 6 -0.15 0.11 -0.07 -0.00 0.00 0.00 -0.01 0.01 0.04
|
|---|
| 7244 | 16 6 0.04 0.17 0.02 0.00 0.01 -0.00 0.00 0.02 0.01
|
|---|
| 7245 | 17 6 -0.03 -0.08 0.02 -0.01 -0.00 -0.00 0.02 0.00 -0.01
|
|---|
| 7246 | 18 6 -0.11 0.03 0.08 -0.00 0.00 -0.00 -0.01 -0.00 0.11
|
|---|
| 7247 | 19 6 0.01 -0.00 0.07 -0.00 0.00 -0.01 -0.01 -0.00 0.07
|
|---|
| 7248 | 20 6 -0.06 0.02 -0.04 -0.00 -0.00 0.00 -0.01 0.01 -0.07
|
|---|
| 7249 | 21 6 -0.01 0.00 -0.06 -0.00 0.00 -0.01 0.01 -0.01 0.06
|
|---|
| 7250 | 22 6 -0.00 -0.00 -0.06 -0.00 0.00 -0.02 0.02 -0.03 0.23
|
|---|
| 7251 | 23 6 0.02 -0.01 -0.01 0.00 0.00 -0.01 0.01 -0.02 0.09
|
|---|
| 7252 | 24 1 0.09 0.36 0.10 0.00 0.01 -0.00 0.01 0.04 0.00
|
|---|
| 7253 | 25 1 0.09 0.22 0.06 0.01 -0.00 -0.00 0.01 -0.00 -0.00
|
|---|
| 7254 | 26 1 0.16 -0.02 0.04 0.00 0.01 -0.00 0.01 0.03 0.00
|
|---|
| 7255 | 27 1 0.17 -0.10 0.01 -0.01 0.00 -0.01 0.03 -0.00 0.01
|
|---|
| 7256 | 28 1 0.05 -0.08 0.01 -0.02 -0.01 -0.00 0.07 0.03 -0.02
|
|---|
| 7257 | 29 1 -0.15 -0.27 0.08 -0.01 -0.00 -0.00 -0.01 -0.02 0.02
|
|---|
| 7258 | 30 7 -0.11 0.07 0.03 -0.00 0.00 0.01 -0.03 0.03 -0.08
|
|---|
| 7259 | 31 7 0.03 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00
|
|---|
| 7260 | 32 8 0.07 0.02 0.02 0.00 0.00 0.00 0.01 0.00 -0.01
|
|---|
| 7261 | 33 6 0.01 -0.01 0.07 0.00 -0.00 0.02 -0.01 0.02 -0.21
|
|---|
| 7262 | 34 6 -0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.04
|
|---|
| 7263 | 35 6 -0.01 0.02 -0.06 -0.00 0.00 -0.01 0.01 -0.02 0.16
|
|---|
| 7264 | 36 6 0.00 -0.01 0.07 0.00 -0.00 0.02 -0.02 0.02 -0.22
|
|---|
| 7265 | 37 1 -0.01 -0.03 0.14 0.00 -0.01 0.04 -0.05 0.06 -0.54
|
|---|
| 7266 | 38 1 0.03 -0.00 0.01 0.00 0.00 0.01 0.01 0.01 -0.02
|
|---|
| 7267 | 39 1 -0.02 0.03 -0.12 -0.00 0.00 -0.02 0.01 -0.04 0.29
|
|---|
| 7268 | 40 1 0.03 -0.01 0.17 0.00 -0.00 0.04 -0.04 0.07 -0.59
|
|---|
| 7269 | 41 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00
|
|---|
| 7270 | 25 26 27
|
|---|
| 7271 | A A A
|
|---|
| 7272 | Frequencies -- 450.8648 491.5973 517.4895
|
|---|
| 7273 | Red. masses -- 5.6791 5.9719 3.8169
|
|---|
| 7274 | Frc consts -- 0.6802 0.8503 0.6022
|
|---|
| 7275 | IR Inten -- 26.3868 21.6723 9.4354
|
|---|
| 7276 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 7277 | 1 6 -0.00 -0.01 -0.03 0.04 0.04 -0.05 -0.09 -0.04 0.09
|
|---|
| 7278 | 2 6 -0.04 -0.07 -0.14 0.02 0.02 0.01 -0.01 0.02 -0.02
|
|---|
| 7279 | 3 6 -0.03 -0.11 -0.05 -0.11 -0.08 0.13 0.19 0.14 -0.19
|
|---|
| 7280 | 4 6 -0.08 -0.00 -0.07 0.01 0.02 0.01 0.02 -0.01 0.00
|
|---|
| 7281 | 5 6 -0.05 0.11 -0.01 0.05 0.03 -0.05 -0.06 -0.06 0.10
|
|---|
| 7282 | 6 6 -0.09 0.08 0.04 -0.07 -0.06 0.06 0.11 0.10 -0.11
|
|---|
| 7283 | 7 1 0.09 -0.05 0.05 0.13 0.13 -0.17 -0.27 -0.20 0.29
|
|---|
| 7284 | 8 1 -0.04 -0.11 -0.13 0.11 0.13 -0.09 -0.19 -0.13 0.16
|
|---|
| 7285 | 9 1 -0.25 0.00 -0.12 0.13 0.10 -0.07 -0.16 -0.14 0.15
|
|---|
| 7286 | 10 1 -0.07 0.14 -0.01 0.16 0.10 -0.17 -0.25 -0.22 0.29
|
|---|
| 7287 | 11 1 -0.12 0.07 0.12 -0.11 -0.09 0.10 0.15 0.13 -0.18
|
|---|
| 7288 | 12 7 0.01 -0.06 0.39 -0.03 -0.03 -0.03 0.02 0.00 0.03
|
|---|
| 7289 | 13 7 0.10 0.01 -0.06 0.06 -0.06 -0.01 -0.02 -0.01 0.01
|
|---|
| 7290 | 14 8 -0.05 -0.01 -0.07 0.10 -0.04 -0.00 -0.07 -0.01 -0.01
|
|---|
| 7291 | 15 6 0.08 -0.01 -0.17 0.07 -0.04 0.01 -0.00 -0.02 -0.01
|
|---|
| 7292 | 16 6 0.01 -0.04 0.01 -0.03 -0.08 -0.00 0.00 -0.04 -0.00
|
|---|
| 7293 | 17 6 0.06 0.18 -0.05 0.02 0.04 -0.01 -0.02 -0.02 0.01
|
|---|
| 7294 | 18 6 0.09 -0.02 0.00 -0.03 0.07 -0.02 -0.00 -0.01 0.00
|
|---|
| 7295 | 19 6 0.04 -0.03 0.16 -0.05 0.02 -0.03 0.00 -0.03 0.05
|
|---|
| 7296 | 20 6 0.05 -0.00 0.01 0.03 0.16 0.04 0.01 0.06 0.06
|
|---|
| 7297 | 21 6 0.01 0.01 0.01 0.03 -0.00 0.02 0.02 0.02 0.05
|
|---|
| 7298 | 22 6 -0.01 0.01 -0.00 0.04 -0.10 -0.02 0.04 -0.04 -0.01
|
|---|
| 7299 | 23 6 -0.02 0.01 -0.02 0.08 -0.06 -0.04 0.04 -0.02 -0.10
|
|---|
| 7300 | 24 1 -0.00 -0.18 0.12 -0.06 -0.21 -0.03 0.01 -0.03 0.00
|
|---|
| 7301 | 25 1 -0.09 0.21 0.11 -0.07 -0.06 -0.01 0.01 -0.03 0.00
|
|---|
| 7302 | 26 1 -0.00 -0.16 0.10 -0.09 0.00 0.00 0.01 -0.06 0.00
|
|---|
| 7303 | 27 1 -0.11 0.15 0.09 -0.09 0.04 0.03 0.00 -0.03 0.01
|
|---|
| 7304 | 28 1 0.06 0.32 -0.05 0.01 0.08 -0.01 -0.03 -0.02 0.01
|
|---|
| 7305 | 29 1 0.14 0.30 -0.10 0.07 0.13 -0.04 -0.03 -0.04 0.00
|
|---|
| 7306 | 30 7 0.09 -0.04 -0.01 -0.02 0.29 0.03 0.01 0.09 -0.04
|
|---|
| 7307 | 31 7 -0.01 -0.00 -0.01 0.12 0.13 0.00 0.04 0.05 0.02
|
|---|
| 7308 | 32 8 -0.04 0.00 -0.00 0.11 0.02 -0.01 0.03 0.03 -0.02
|
|---|
| 7309 | 33 6 -0.02 -0.02 0.01 0.02 -0.14 -0.01 0.04 -0.06 0.03
|
|---|
| 7310 | 34 6 -0.02 -0.02 -0.01 -0.18 -0.08 -0.01 -0.06 -0.02 -0.07
|
|---|
| 7311 | 35 6 -0.01 -0.02 -0.00 -0.20 -0.08 0.01 -0.08 -0.05 0.05
|
|---|
| 7312 | 36 6 -0.02 0.01 0.01 -0.15 -0.05 0.01 -0.06 -0.03 -0.01
|
|---|
| 7313 | 37 1 -0.00 0.01 0.04 -0.26 -0.14 0.04 -0.10 -0.08 0.10
|
|---|
| 7314 | 38 1 -0.02 -0.00 -0.08 0.17 0.19 0.00 0.07 0.11 -0.09
|
|---|
| 7315 | 39 1 0.00 -0.03 0.01 -0.14 -0.10 0.03 -0.06 -0.07 0.17
|
|---|
| 7316 | 40 1 -0.03 -0.03 0.04 0.09 -0.09 0.02 0.08 -0.05 0.13
|
|---|
| 7317 | 41 1 -0.02 -0.02 -0.02 -0.20 0.04 0.01 -0.08 0.05 -0.06
|
|---|
| 7318 | 28 29 30
|
|---|
| 7319 | A A A
|
|---|
| 7320 | Frequencies -- 524.8285 555.5107 582.8180
|
|---|
| 7321 | Red. masses -- 3.9468 7.8979 6.3473
|
|---|
| 7322 | Frc consts -- 0.6405 1.4360 1.2703
|
|---|
| 7323 | IR Inten -- 6.6886 137.3720 14.3818
|
|---|
| 7324 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 7325 | 1 6 -0.03 -0.01 0.02 0.03 0.01 -0.03 -0.00 -0.02 -0.02
|
|---|
| 7326 | 2 6 -0.01 0.00 -0.01 -0.00 -0.02 0.01 0.01 0.00 0.02
|
|---|
| 7327 | 3 6 0.06 0.03 -0.05 -0.04 -0.04 0.04 0.02 -0.00 0.03
|
|---|
| 7328 | 4 6 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.04 0.03
|
|---|
| 7329 | 5 6 -0.02 -0.01 0.03 0.01 0.02 -0.03 -0.01 0.00 -0.01
|
|---|
| 7330 | 6 6 0.02 0.04 -0.03 -0.03 -0.03 0.03 -0.02 -0.00 -0.01
|
|---|
| 7331 | 7 1 -0.08 -0.06 0.08 0.08 0.05 -0.08 -0.00 -0.01 -0.04
|
|---|
| 7332 | 8 1 -0.06 -0.04 0.04 0.04 0.02 -0.04 0.00 0.04 0.03
|
|---|
| 7333 | 9 1 -0.05 -0.03 0.04 0.03 0.03 -0.04 0.02 0.04 0.03
|
|---|
| 7334 | 10 1 -0.07 -0.06 0.09 0.06 0.06 -0.08 0.01 -0.02 -0.03
|
|---|
| 7335 | 11 1 0.03 0.04 -0.05 -0.03 -0.02 0.04 -0.01 0.01 -0.00
|
|---|
| 7336 | 12 7 0.02 -0.00 0.02 -0.01 -0.00 -0.01 -0.04 -0.07 -0.05
|
|---|
| 7337 | 13 7 0.00 -0.01 0.06 -0.05 0.02 -0.02 -0.07 -0.04 -0.01
|
|---|
| 7338 | 14 8 -0.03 0.01 0.01 -0.03 -0.01 0.01 -0.06 -0.14 0.01
|
|---|
| 7339 | 15 6 -0.01 -0.01 -0.09 -0.02 0.07 0.05 0.02 0.15 -0.02
|
|---|
| 7340 | 16 6 0.00 -0.02 -0.01 -0.00 0.13 0.01 -0.04 0.31 0.01
|
|---|
| 7341 | 17 6 -0.03 -0.01 0.02 -0.04 -0.02 0.01 -0.13 -0.06 0.06
|
|---|
| 7342 | 18 6 0.01 -0.00 -0.06 0.05 -0.04 -0.00 0.15 -0.00 -0.00
|
|---|
| 7343 | 19 6 0.01 -0.01 -0.05 0.03 -0.03 -0.03 0.00 -0.13 -0.04
|
|---|
| 7344 | 20 6 0.00 0.04 -0.08 -0.04 0.03 -0.00 0.18 0.02 -0.09
|
|---|
| 7345 | 21 6 -0.00 0.04 -0.12 0.01 0.29 0.04 0.08 -0.02 -0.06
|
|---|
| 7346 | 22 6 0.02 -0.01 -0.03 0.19 0.07 0.00 -0.02 0.02 0.03
|
|---|
| 7347 | 23 6 0.04 -0.05 0.26 -0.02 -0.14 -0.03 0.03 0.12 -0.01
|
|---|
| 7348 | 24 1 0.01 -0.02 0.04 -0.00 0.17 -0.02 -0.05 0.22 0.02
|
|---|
| 7349 | 25 1 -0.01 0.07 0.03 0.02 0.07 -0.02 -0.08 0.36 0.02
|
|---|
| 7350 | 26 1 0.02 -0.09 0.02 0.00 0.15 -0.01 -0.08 0.33 0.03
|
|---|
| 7351 | 27 1 -0.02 -0.01 0.01 -0.01 -0.02 -0.00 -0.20 -0.06 0.09
|
|---|
| 7352 | 28 1 -0.07 -0.02 0.03 -0.02 -0.04 0.01 -0.12 -0.01 0.06
|
|---|
| 7353 | 29 1 -0.02 -0.01 -0.01 -0.06 -0.05 0.03 -0.09 0.01 0.04
|
|---|
| 7354 | 30 7 0.03 0.01 0.16 0.10 -0.16 -0.03 0.22 -0.05 0.04
|
|---|
| 7355 | 31 7 0.02 0.03 -0.07 -0.07 -0.04 0.01 0.09 0.01 0.04
|
|---|
| 7356 | 32 8 0.01 0.01 0.05 -0.13 0.31 0.05 -0.06 -0.09 0.01
|
|---|
| 7357 | 33 6 0.01 -0.02 -0.13 0.27 -0.06 -0.02 -0.07 -0.10 0.03
|
|---|
| 7358 | 34 6 -0.02 -0.05 0.21 0.13 -0.01 -0.03 -0.14 -0.08 -0.05
|
|---|
| 7359 | 35 6 -0.06 -0.01 -0.15 -0.14 -0.22 -0.00 -0.04 0.00 0.05
|
|---|
| 7360 | 36 6 -0.03 -0.02 0.05 -0.13 -0.20 -0.03 -0.06 0.17 -0.01
|
|---|
| 7361 | 37 1 -0.08 0.00 -0.26 -0.12 -0.20 -0.00 -0.05 0.18 -0.00
|
|---|
| 7362 | 38 1 0.06 0.04 0.21 -0.02 0.04 0.00 0.03 -0.08 0.03
|
|---|
| 7363 | 39 1 -0.08 0.04 -0.55 -0.28 -0.17 0.05 0.14 -0.08 0.11
|
|---|
| 7364 | 40 1 -0.00 0.03 -0.42 0.25 -0.08 0.00 -0.09 -0.12 0.05
|
|---|
| 7365 | 41 1 -0.02 -0.01 0.25 0.09 0.26 0.00 -0.15 -0.08 -0.09
|
|---|
| 7366 | 31 32 33
|
|---|
| 7367 | A A A
|
|---|
| 7368 | Frequencies -- 584.7371 612.2541 627.6515
|
|---|
| 7369 | Red. masses -- 5.7853 6.1620 6.3826
|
|---|
| 7370 | Frc consts -- 1.1655 1.3609 1.4814
|
|---|
| 7371 | IR Inten -- 62.4994 39.1031 8.0936
|
|---|
| 7372 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 7373 | 1 6 -0.00 0.01 0.02 0.03 -0.10 -0.06 -0.06 0.26 0.08
|
|---|
| 7374 | 2 6 -0.00 0.01 -0.01 0.07 -0.02 0.07 -0.20 0.01 -0.13
|
|---|
| 7375 | 3 6 -0.00 0.02 -0.02 0.02 -0.00 0.06 -0.05 -0.07 -0.07
|
|---|
| 7376 | 4 6 0.00 -0.02 -0.01 -0.03 0.10 0.06 0.06 -0.23 -0.07
|
|---|
| 7377 | 5 6 0.01 -0.01 0.01 -0.08 0.02 -0.07 0.23 -0.01 0.15
|
|---|
| 7378 | 6 6 0.02 -0.00 0.00 -0.04 -0.02 -0.04 0.01 0.03 0.12
|
|---|
| 7379 | 7 1 -0.03 -0.01 0.04 0.04 -0.05 -0.13 0.10 0.28 0.08
|
|---|
| 7380 | 8 1 -0.02 -0.04 0.02 0.08 0.10 0.04 -0.10 -0.08 -0.20
|
|---|
| 7381 | 9 1 -0.02 -0.04 0.02 0.06 0.14 0.03 0.00 -0.17 -0.17
|
|---|
| 7382 | 10 1 -0.03 -0.02 0.04 0.01 -0.02 -0.13 0.22 0.16 0.12
|
|---|
| 7383 | 11 1 0.00 -0.02 0.00 0.03 0.08 0.03 -0.08 -0.15 -0.14
|
|---|
| 7384 | 12 7 -0.06 -0.02 0.08 0.04 -0.02 -0.17 0.03 0.04 -0.05
|
|---|
| 7385 | 13 7 -0.01 0.00 -0.14 -0.01 -0.03 0.09 -0.09 -0.01 -0.06
|
|---|
| 7386 | 14 8 -0.01 -0.11 0.00 0.01 0.07 -0.08 0.03 0.14 -0.00
|
|---|
| 7387 | 15 6 0.05 0.04 0.29 -0.03 0.01 -0.25 -0.05 -0.04 -0.03
|
|---|
| 7388 | 16 6 -0.01 0.10 0.03 -0.01 0.00 -0.02 0.01 -0.10 -0.01
|
|---|
| 7389 | 17 6 0.06 0.04 -0.05 -0.11 -0.06 0.07 -0.12 -0.07 0.05
|
|---|
| 7390 | 18 6 0.01 0.01 -0.06 0.04 -0.01 0.20 0.02 -0.03 0.07
|
|---|
| 7391 | 19 6 -0.06 -0.06 -0.03 0.07 0.02 0.28 0.07 0.09 0.02
|
|---|
| 7392 | 20 6 0.04 -0.04 0.25 0.04 -0.03 0.17 0.06 -0.04 0.04
|
|---|
| 7393 | 21 6 0.03 -0.03 0.18 0.02 -0.01 0.13 0.02 0.02 0.04
|
|---|
| 7394 | 22 6 -0.01 0.02 -0.09 0.00 0.02 -0.04 0.03 0.02 -0.01
|
|---|
| 7395 | 23 6 -0.00 0.01 0.05 -0.00 0.01 -0.00 0.06 0.07 -0.00
|
|---|
| 7396 | 24 1 -0.05 0.10 -0.15 0.02 -0.04 0.16 0.03 -0.04 0.02
|
|---|
| 7397 | 25 1 0.02 -0.21 -0.12 -0.05 0.34 0.14 0.04 -0.08 0.01
|
|---|
| 7398 | 26 1 -0.11 0.43 -0.08 0.07 -0.31 0.10 0.06 -0.18 0.01
|
|---|
| 7399 | 27 1 0.00 0.02 0.00 -0.08 -0.06 0.03 -0.07 -0.08 0.05
|
|---|
| 7400 | 28 1 0.14 0.08 -0.06 -0.16 -0.09 0.07 -0.05 -0.07 0.04
|
|---|
| 7401 | 29 1 0.05 0.04 0.01 -0.09 -0.05 0.02 -0.16 -0.12 0.10
|
|---|
| 7402 | 30 7 0.01 0.02 -0.21 0.01 0.02 -0.19 0.05 -0.07 -0.08
|
|---|
| 7403 | 31 7 -0.01 0.00 -0.15 -0.00 0.01 -0.09 0.09 -0.03 -0.03
|
|---|
| 7404 | 32 8 -0.02 -0.01 -0.05 -0.02 0.01 -0.04 -0.04 0.02 -0.01
|
|---|
| 7405 | 33 6 -0.02 0.01 -0.11 0.00 -0.00 -0.07 0.01 -0.08 -0.03
|
|---|
| 7406 | 34 6 0.00 -0.03 0.16 0.00 -0.02 0.09 -0.08 -0.05 0.02
|
|---|
| 7407 | 35 6 -0.01 0.02 -0.14 -0.02 -0.00 -0.08 -0.03 0.01 -0.01
|
|---|
| 7408 | 36 6 0.00 0.01 0.11 -0.01 0.01 0.07 -0.04 0.12 0.03
|
|---|
| 7409 | 37 1 0.01 0.02 0.09 0.00 0.01 0.11 -0.05 0.11 0.05
|
|---|
| 7410 | 38 1 -0.03 -0.05 -0.02 -0.02 0.00 -0.21 0.10 -0.02 0.01
|
|---|
| 7411 | 39 1 -0.00 0.04 -0.36 -0.01 0.01 -0.18 0.10 -0.03 -0.04
|
|---|
| 7412 | 40 1 -0.04 0.00 -0.14 -0.00 -0.01 -0.07 0.02 -0.07 -0.01
|
|---|
| 7413 | 41 1 0.01 -0.05 0.28 0.01 -0.02 0.18 -0.09 -0.02 0.05
|
|---|
| 7414 | 34 35 36
|
|---|
| 7415 | A A A
|
|---|
| 7416 | Frequencies -- 636.2907 643.7896 661.0400
|
|---|
| 7417 | Red. masses -- 6.5688 5.7921 6.1766
|
|---|
| 7418 | Frc consts -- 1.5669 1.4144 1.5902
|
|---|
| 7419 | IR Inten -- 73.4185 14.7230 6.1236
|
|---|
| 7420 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 7421 | 1 6 0.06 -0.18 -0.09 0.06 0.04 0.07 0.01 0.04 0.10
|
|---|
| 7422 | 2 6 0.11 -0.06 0.06 0.03 0.06 0.11 0.06 0.11 0.07
|
|---|
| 7423 | 3 6 0.05 0.01 0.05 -0.13 0.12 -0.02 -0.11 0.12 -0.03
|
|---|
| 7424 | 4 6 -0.05 0.14 0.05 -0.08 -0.04 -0.07 -0.04 -0.01 -0.10
|
|---|
| 7425 | 5 6 -0.14 0.04 -0.11 -0.05 -0.05 -0.12 -0.07 -0.07 -0.09
|
|---|
| 7426 | 6 6 -0.04 -0.01 -0.06 0.11 -0.13 0.04 0.14 -0.09 -0.00
|
|---|
| 7427 | 7 1 0.02 -0.20 -0.07 -0.05 0.12 -0.06 -0.20 0.04 0.07
|
|---|
| 7428 | 8 1 0.03 -0.01 0.12 0.12 -0.05 0.05 0.06 -0.04 0.10
|
|---|
| 7429 | 9 1 -0.07 0.10 0.10 0.07 -0.06 -0.01 0.05 -0.09 0.04
|
|---|
| 7430 | 10 1 -0.12 -0.07 -0.10 -0.10 0.11 -0.13 -0.21 0.00 0.01
|
|---|
| 7431 | 11 1 0.00 0.10 0.15 0.13 -0.09 0.07 0.12 -0.10 0.05
|
|---|
| 7432 | 12 7 0.04 0.03 0.16 -0.06 0.13 -0.02 -0.12 0.04 0.06
|
|---|
| 7433 | 13 7 -0.12 -0.00 -0.16 0.05 0.19 0.14 -0.01 -0.07 -0.04
|
|---|
| 7434 | 14 8 0.06 0.21 0.03 -0.12 -0.10 -0.00 0.11 0.03 -0.01
|
|---|
| 7435 | 15 6 -0.06 -0.06 0.15 -0.08 -0.03 -0.05 0.09 -0.03 -0.03
|
|---|
| 7436 | 16 6 0.02 -0.16 0.01 0.02 -0.08 -0.01 0.02 -0.15 -0.01
|
|---|
| 7437 | 17 6 -0.10 -0.06 0.03 0.19 0.10 -0.08 -0.08 -0.03 0.03
|
|---|
| 7438 | 18 6 -0.02 -0.02 -0.06 -0.02 -0.12 0.02 0.02 0.09 -0.01
|
|---|
| 7439 | 19 6 0.09 0.16 -0.09 -0.07 -0.08 0.03 -0.10 0.09 0.01
|
|---|
| 7440 | 20 6 0.01 -0.05 -0.02 0.02 -0.04 0.00 0.16 -0.03 -0.03
|
|---|
| 7441 | 21 6 -0.02 0.04 -0.00 -0.02 0.03 0.01 0.18 0.01 -0.03
|
|---|
| 7442 | 22 6 0.03 0.01 -0.00 0.04 0.00 -0.01 0.02 0.14 0.02
|
|---|
| 7443 | 23 6 0.11 0.07 0.00 0.10 0.06 -0.00 -0.18 0.08 0.03
|
|---|
| 7444 | 24 1 0.03 -0.04 -0.08 0.08 0.16 0.03 -0.01 -0.31 -0.00
|
|---|
| 7445 | 25 1 0.09 -0.38 -0.08 0.13 -0.09 0.02 -0.06 -0.08 0.01
|
|---|
| 7446 | 26 1 0.03 -0.05 -0.07 0.16 -0.27 -0.01 -0.05 -0.10 0.02
|
|---|
| 7447 | 27 1 -0.04 -0.08 0.07 0.37 0.14 -0.22 -0.18 -0.05 0.10
|
|---|
| 7448 | 28 1 0.06 -0.02 0.01 0.08 -0.06 -0.06 -0.07 0.03 0.03
|
|---|
| 7449 | 29 1 -0.16 -0.13 0.13 0.10 -0.04 -0.06 -0.03 0.04 0.01
|
|---|
| 7450 | 30 7 0.01 -0.11 -0.01 0.01 -0.09 -0.03 0.07 0.11 0.03
|
|---|
| 7451 | 31 7 0.13 -0.05 -0.01 0.11 -0.03 -0.02 -0.09 -0.07 0.00
|
|---|
| 7452 | 32 8 -0.04 0.05 0.01 -0.03 0.04 0.01 -0.08 -0.10 -0.00
|
|---|
| 7453 | 33 6 0.01 -0.10 -0.00 0.03 -0.10 -0.01 0.05 0.03 0.00
|
|---|
| 7454 | 34 6 -0.12 -0.05 -0.01 -0.10 -0.05 -0.00 0.13 -0.03 -0.02
|
|---|
| 7455 | 35 6 -0.02 0.04 0.02 -0.03 0.03 0.01 -0.04 -0.16 -0.01
|
|---|
| 7456 | 36 6 -0.03 0.15 0.01 -0.04 0.13 0.02 -0.09 0.04 0.01
|
|---|
| 7457 | 37 1 -0.07 0.12 0.01 -0.07 0.11 0.02 0.09 0.18 -0.00
|
|---|
| 7458 | 38 1 0.20 0.00 0.16 0.14 -0.02 0.10 -0.24 -0.25 -0.07
|
|---|
| 7459 | 39 1 0.14 -0.02 0.02 0.11 -0.02 -0.00 -0.06 -0.15 -0.02
|
|---|
| 7460 | 40 1 0.04 -0.08 0.01 0.07 -0.07 -0.00 -0.10 -0.09 -0.01
|
|---|
| 7461 | 41 1 -0.12 -0.03 -0.01 -0.11 -0.00 0.01 0.11 0.08 -0.01
|
|---|
| 7462 | 37 38 39
|
|---|
| 7463 | A A A
|
|---|
| 7464 | Frequencies -- 684.6867 697.8473 704.9376
|
|---|
| 7465 | Red. masses -- 1.3851 3.5312 5.1006
|
|---|
| 7466 | Frc consts -- 0.3826 1.0132 1.4934
|
|---|
| 7467 | IR Inten -- 127.3494 26.9125 7.7025
|
|---|
| 7468 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 7469 | 1 6 -0.02 -0.01 0.01 0.08 0.03 -0.09 -0.04 -0.11 -0.06
|
|---|
| 7470 | 2 6 0.01 0.01 -0.02 -0.05 -0.07 0.05 -0.00 -0.09 -0.10
|
|---|
| 7471 | 3 6 -0.00 -0.01 0.01 0.07 0.04 -0.06 0.07 -0.11 0.05
|
|---|
| 7472 | 4 6 0.02 0.01 -0.00 -0.06 -0.04 0.06 0.08 0.04 0.07
|
|---|
| 7473 | 5 6 -0.00 -0.01 0.02 0.06 0.07 -0.08 0.04 0.02 0.13
|
|---|
| 7474 | 6 6 0.01 0.02 -0.02 -0.07 -0.04 0.06 -0.09 0.11 -0.04
|
|---|
| 7475 | 7 1 -0.02 -0.02 0.02 0.08 0.01 -0.06 0.18 -0.10 -0.03
|
|---|
| 7476 | 8 1 0.02 0.03 -0.03 -0.17 -0.15 0.16 0.05 0.10 -0.18
|
|---|
| 7477 | 9 1 0.03 0.02 -0.02 -0.18 -0.12 0.15 0.07 0.16 -0.10
|
|---|
| 7478 | 10 1 -0.01 -0.03 0.03 0.05 0.04 -0.07 0.19 -0.06 0.03
|
|---|
| 7479 | 11 1 0.02 0.02 -0.04 -0.18 -0.11 0.20 0.02 0.19 -0.15
|
|---|
| 7480 | 12 7 -0.01 -0.02 -0.01 0.06 0.06 0.02 0.05 -0.01 -0.04
|
|---|
| 7481 | 13 7 0.02 -0.03 0.01 -0.06 0.10 -0.01 0.01 0.08 0.05
|
|---|
| 7482 | 14 8 0.01 -0.01 -0.03 -0.06 0.01 0.00 -0.03 -0.03 0.01
|
|---|
| 7483 | 15 6 0.02 0.01 -0.02 -0.09 -0.02 0.02 -0.10 -0.02 0.02
|
|---|
| 7484 | 16 6 -0.00 0.01 -0.00 -0.00 -0.04 0.00 -0.02 -0.01 0.01
|
|---|
| 7485 | 17 6 0.01 0.00 -0.00 -0.02 -0.01 0.01 0.10 0.06 -0.05
|
|---|
| 7486 | 18 6 -0.01 0.03 0.01 0.03 -0.09 0.02 -0.11 -0.00 -0.01
|
|---|
| 7487 | 19 6 -0.02 0.01 0.01 0.07 -0.04 -0.04 -0.02 -0.03 -0.01
|
|---|
| 7488 | 20 6 -0.01 -0.04 0.04 0.04 0.09 0.05 0.02 -0.07 -0.02
|
|---|
| 7489 | 21 6 -0.02 0.02 -0.01 0.09 -0.06 -0.02 0.11 -0.02 -0.01
|
|---|
| 7490 | 22 6 0.00 0.02 -0.03 -0.01 0.01 -0.03 0.08 0.12 0.02
|
|---|
| 7491 | 23 6 0.01 -0.00 0.05 -0.07 -0.00 0.04 -0.08 0.13 0.01
|
|---|
| 7492 | 24 1 -0.01 -0.04 0.01 0.04 0.15 -0.00 0.02 0.21 -0.01
|
|---|
| 7493 | 25 1 -0.03 0.06 0.01 0.10 -0.13 -0.01 0.09 -0.11 -0.01
|
|---|
| 7494 | 26 1 -0.03 0.02 0.01 0.10 -0.13 -0.02 0.08 -0.09 -0.03
|
|---|
| 7495 | 27 1 -0.04 0.00 0.01 0.15 0.00 -0.07 0.23 0.07 -0.13
|
|---|
| 7496 | 28 1 -0.01 0.02 0.00 0.03 -0.08 0.00 0.10 -0.03 -0.04
|
|---|
| 7497 | 29 1 0.04 0.04 -0.03 -0.11 -0.14 0.07 0.03 -0.05 -0.01
|
|---|
| 7498 | 30 7 -0.04 0.01 -0.02 0.08 0.06 -0.03 -0.12 0.11 0.03
|
|---|
| 7499 | 31 7 0.02 -0.04 -0.07 -0.08 0.12 -0.02 -0.01 -0.07 0.01
|
|---|
| 7500 | 32 8 -0.01 0.02 0.01 0.03 -0.11 -0.01 -0.04 -0.08 -0.01
|
|---|
| 7501 | 33 6 0.01 -0.01 0.03 -0.00 0.04 0.02 0.14 -0.05 -0.02
|
|---|
| 7502 | 34 6 0.00 0.00 -0.04 0.05 0.01 -0.03 0.08 -0.04 -0.00
|
|---|
| 7503 | 35 6 0.00 -0.00 0.03 -0.02 -0.06 0.01 -0.06 -0.11 -0.01
|
|---|
| 7504 | 36 6 -0.01 0.02 -0.04 -0.02 -0.05 -0.03 -0.11 0.18 0.04
|
|---|
| 7505 | 37 1 -0.00 0.03 -0.06 0.02 -0.02 -0.04 0.04 0.31 0.04
|
|---|
| 7506 | 38 1 0.06 -0.13 0.95 -0.09 0.05 0.59 -0.09 -0.15 -0.21
|
|---|
| 7507 | 39 1 0.02 -0.02 0.09 -0.08 -0.04 0.06 0.05 -0.15 -0.04
|
|---|
| 7508 | 40 1 0.01 -0.02 0.11 -0.04 0.00 0.08 0.06 -0.12 -0.05
|
|---|
| 7509 | 41 1 0.00 0.00 -0.02 0.05 0.03 0.00 0.05 0.15 0.01
|
|---|
| 7510 | 40 41 42
|
|---|
| 7511 | A A A
|
|---|
| 7512 | Frequencies -- 713.1540 731.8314 747.8066
|
|---|
| 7513 | Red. masses -- 2.3410 3.1454 4.8292
|
|---|
| 7514 | Frc consts -- 0.7015 0.9926 1.5911
|
|---|
| 7515 | IR Inten -- 44.6096 23.0698 26.5879
|
|---|
| 7516 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 7517 | 1 6 -0.07 -0.06 0.09 -0.01 -0.00 0.01 -0.01 0.00 0.02
|
|---|
| 7518 | 2 6 0.03 0.03 -0.05 -0.01 -0.00 0.01 -0.02 -0.01 0.03
|
|---|
| 7519 | 3 6 -0.09 -0.06 0.07 -0.00 0.00 -0.00 0.02 0.03 -0.04
|
|---|
| 7520 | 4 6 0.03 0.03 -0.07 -0.01 -0.01 -0.00 -0.03 -0.02 0.01
|
|---|
| 7521 | 5 6 -0.09 -0.07 0.07 -0.01 -0.01 0.00 -0.01 -0.01 -0.00
|
|---|
| 7522 | 6 6 0.05 0.03 -0.03 -0.00 -0.01 0.01 -0.02 -0.03 0.03
|
|---|
| 7523 | 7 1 0.12 0.10 -0.11 0.05 0.05 -0.05 0.15 0.15 -0.17
|
|---|
| 7524 | 8 1 0.32 0.22 -0.32 0.05 0.04 -0.04 0.10 0.08 -0.09
|
|---|
| 7525 | 9 1 0.26 0.21 -0.29 0.04 0.03 -0.05 0.09 0.07 -0.10
|
|---|
| 7526 | 10 1 0.07 0.11 -0.11 0.05 0.05 -0.06 0.15 0.15 -0.17
|
|---|
| 7527 | 11 1 0.33 0.26 -0.31 0.06 0.05 -0.06 0.17 0.13 -0.17
|
|---|
| 7528 | 12 7 0.02 0.03 0.04 0.00 0.00 -0.03 0.00 0.01 -0.07
|
|---|
| 7529 | 13 7 -0.04 0.05 -0.02 -0.01 0.01 -0.02 -0.02 0.01 -0.04
|
|---|
| 7530 | 14 8 -0.02 0.02 0.01 -0.00 0.01 -0.03 -0.00 0.01 -0.10
|
|---|
| 7531 | 15 6 -0.05 -0.01 0.01 -0.00 -0.00 0.05 0.01 -0.00 0.11
|
|---|
| 7532 | 16 6 -0.00 -0.02 0.00 0.00 -0.00 0.01 0.00 -0.01 0.02
|
|---|
| 7533 | 17 6 -0.02 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.00
|
|---|
| 7534 | 18 6 0.04 -0.06 0.03 -0.01 0.00 -0.11 -0.02 0.02 -0.31
|
|---|
| 7535 | 19 6 0.04 -0.01 -0.05 0.02 -0.01 0.15 0.04 -0.02 0.38
|
|---|
| 7536 | 20 6 0.01 0.07 0.02 0.01 -0.01 0.16 -0.01 0.03 -0.13
|
|---|
| 7537 | 21 6 0.03 -0.03 0.01 -0.01 0.02 -0.17 0.02 -0.02 0.06
|
|---|
| 7538 | 22 6 -0.02 -0.02 -0.01 -0.01 0.01 -0.12 0.00 -0.01 0.06
|
|---|
| 7539 | 23 6 -0.02 -0.02 0.00 0.02 -0.02 0.18 -0.01 0.01 -0.07
|
|---|
| 7540 | 24 1 0.02 0.08 0.00 -0.00 0.02 -0.03 -0.01 0.02 -0.07
|
|---|
| 7541 | 25 1 0.05 -0.05 -0.00 0.02 -0.08 -0.03 0.03 -0.18 -0.06
|
|---|
| 7542 | 26 1 0.05 -0.08 -0.01 -0.00 0.05 -0.02 -0.02 0.14 -0.05
|
|---|
| 7543 | 27 1 0.06 -0.00 -0.02 0.01 -0.00 -0.00 0.01 -0.01 -0.00
|
|---|
| 7544 | 28 1 0.02 -0.04 0.00 0.01 -0.01 -0.00 0.02 -0.01 -0.00
|
|---|
| 7545 | 29 1 -0.06 -0.07 0.05 -0.02 -0.02 0.01 -0.03 -0.03 0.02
|
|---|
| 7546 | 30 7 0.07 -0.01 -0.03 0.01 -0.01 -0.02 0.02 -0.02 0.11
|
|---|
| 7547 | 31 7 -0.04 0.09 0.00 -0.01 0.02 -0.05 -0.01 0.01 0.04
|
|---|
| 7548 | 32 8 0.02 -0.04 -0.01 0.01 -0.01 0.04 0.00 -0.01 -0.01
|
|---|
| 7549 | 33 6 -0.02 0.02 0.00 0.01 -0.02 0.12 -0.00 0.01 -0.06
|
|---|
| 7550 | 34 6 0.00 0.01 -0.00 -0.01 0.01 -0.08 0.00 -0.00 0.03
|
|---|
| 7551 | 35 6 -0.00 -0.01 -0.00 0.01 -0.01 0.13 -0.01 0.00 -0.06
|
|---|
| 7552 | 36 6 0.01 -0.05 -0.01 -0.00 0.01 -0.05 -0.00 -0.00 0.01
|
|---|
| 7553 | 37 1 0.00 -0.06 0.01 -0.05 0.06 -0.54 0.02 -0.04 0.30
|
|---|
| 7554 | 38 1 -0.03 0.09 0.15 -0.03 0.06 -0.50 0.01 -0.01 0.39
|
|---|
| 7555 | 39 1 -0.04 0.01 0.02 -0.01 0.02 -0.12 0.00 -0.02 0.13
|
|---|
| 7556 | 40 1 -0.02 0.02 0.03 0.00 0.01 -0.04 0.00 -0.01 0.06
|
|---|
| 7557 | 41 1 0.01 -0.02 0.02 -0.04 0.05 -0.42 0.02 -0.03 0.25
|
|---|
| 7558 | 43 44 45
|
|---|
| 7559 | A A A
|
|---|
| 7560 | Frequencies -- 768.6941 775.6927 787.6153
|
|---|
| 7561 | Red. masses -- 1.4903 2.0246 4.9603
|
|---|
| 7562 | Frc consts -- 0.5188 0.7177 1.8130
|
|---|
| 7563 | IR Inten -- 39.3481 45.2109 9.2285
|
|---|
| 7564 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 7565 | 1 6 0.00 0.00 -0.00 0.00 0.02 -0.01 -0.01 0.05 0.04
|
|---|
| 7566 | 2 6 0.00 0.00 -0.00 0.04 0.04 -0.06 -0.02 0.03 0.06
|
|---|
| 7567 | 3 6 -0.01 -0.01 0.01 -0.11 -0.09 0.11 0.04 0.06 -0.06
|
|---|
| 7568 | 4 6 0.00 0.00 -0.00 0.05 0.03 -0.05 -0.05 -0.02 -0.01
|
|---|
| 7569 | 5 6 0.00 0.00 -0.00 0.02 0.00 -0.00 -0.04 -0.01 -0.05
|
|---|
| 7570 | 6 6 0.00 0.00 -0.00 0.06 0.05 -0.06 0.00 -0.06 0.04
|
|---|
| 7571 | 7 1 -0.03 -0.02 0.03 -0.32 -0.25 0.33 0.07 0.19 -0.15
|
|---|
| 7572 | 8 1 -0.01 -0.01 0.01 -0.11 -0.07 0.09 0.05 0.04 0.00
|
|---|
| 7573 | 9 1 -0.01 -0.01 0.01 -0.08 -0.07 0.07 0.02 -0.00 -0.03
|
|---|
| 7574 | 10 1 -0.02 -0.02 0.02 -0.31 -0.25 0.32 0.06 0.15 -0.17
|
|---|
| 7575 | 11 1 -0.03 -0.02 0.02 -0.33 -0.27 0.33 0.18 0.09 -0.15
|
|---|
| 7576 | 12 7 -0.00 -0.00 -0.00 -0.01 -0.01 -0.04 0.02 -0.04 0.04
|
|---|
| 7577 | 13 7 0.00 -0.00 0.00 -0.01 0.02 0.00 0.05 -0.11 -0.01
|
|---|
| 7578 | 14 8 0.00 0.00 0.01 0.01 0.02 -0.02 0.02 0.03 0.01
|
|---|
| 7579 | 15 6 -0.00 0.00 -0.00 -0.02 -0.00 0.02 0.06 0.01 -0.02
|
|---|
| 7580 | 16 6 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.01 0.08 -0.01
|
|---|
| 7581 | 17 6 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.02 0.00
|
|---|
| 7582 | 18 6 -0.00 -0.00 0.00 -0.00 -0.03 -0.04 -0.02 -0.00 0.04
|
|---|
| 7583 | 19 6 -0.00 0.00 -0.00 0.02 0.01 0.07 0.03 0.01 -0.04
|
|---|
| 7584 | 20 6 -0.01 0.00 -0.01 -0.03 0.04 0.00 -0.21 0.05 0.02
|
|---|
| 7585 | 21 6 0.00 -0.01 0.02 0.01 -0.03 -0.00 -0.06 -0.11 -0.00
|
|---|
| 7586 | 22 6 -0.00 0.00 -0.04 0.01 -0.02 0.00 0.08 -0.05 -0.02
|
|---|
| 7587 | 23 6 0.01 -0.02 0.16 -0.00 0.02 -0.01 -0.00 0.07 0.01
|
|---|
| 7588 | 24 1 -0.00 0.00 0.00 0.00 0.08 -0.01 -0.03 -0.12 0.01
|
|---|
| 7589 | 25 1 -0.00 0.00 0.00 0.03 -0.03 -0.01 -0.10 0.19 0.02
|
|---|
| 7590 | 26 1 0.00 0.00 0.00 0.02 -0.00 -0.01 -0.09 0.17 0.03
|
|---|
| 7591 | 27 1 -0.00 0.00 0.00 0.04 0.01 -0.02 -0.18 -0.04 0.09
|
|---|
| 7592 | 28 1 0.00 0.00 -0.00 0.02 -0.00 -0.01 -0.04 0.08 0.01
|
|---|
| 7593 | 29 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.10 0.12 -0.07
|
|---|
| 7594 | 30 7 -0.00 -0.01 0.00 0.03 -0.06 -0.00 -0.08 -0.15 -0.02
|
|---|
| 7595 | 31 7 -0.01 0.01 -0.02 -0.04 0.07 0.01 -0.14 0.16 0.03
|
|---|
| 7596 | 32 8 0.00 -0.00 -0.00 0.02 -0.04 -0.01 0.08 -0.11 -0.02
|
|---|
| 7597 | 33 6 0.00 0.00 -0.04 0.04 -0.02 -0.00 0.22 -0.10 -0.03
|
|---|
| 7598 | 34 6 -0.01 0.01 -0.09 0.00 -0.00 0.01 0.04 -0.00 -0.00
|
|---|
| 7599 | 35 6 -0.00 0.01 -0.04 -0.01 -0.00 0.00 -0.03 0.01 0.01
|
|---|
| 7600 | 36 6 -0.01 0.01 -0.06 -0.01 0.02 0.01 -0.06 0.18 0.03
|
|---|
| 7601 | 37 1 0.02 -0.02 0.21 -0.00 0.03 -0.01 -0.00 0.23 0.00
|
|---|
| 7602 | 38 1 -0.01 0.03 -0.24 -0.02 0.09 0.09 -0.09 0.24 0.09
|
|---|
| 7603 | 39 1 0.04 -0.06 0.47 0.00 -0.00 -0.04 0.10 -0.04 -0.04
|
|---|
| 7604 | 40 1 0.04 -0.05 0.42 0.06 0.00 -0.04 0.33 -0.03 -0.04
|
|---|
| 7605 | 41 1 0.05 -0.08 0.66 -0.01 0.05 -0.05 0.00 0.22 -0.01
|
|---|
| 7606 | 46 47 48
|
|---|
| 7607 | A A A
|
|---|
| 7608 | Frequencies -- 811.0052 852.2600 866.3862
|
|---|
| 7609 | Red. masses -- 4.6654 1.2845 5.2844
|
|---|
| 7610 | Frc consts -- 1.8079 0.5497 2.3371
|
|---|
| 7611 | IR Inten -- 0.4162 3.0064 53.4391
|
|---|
| 7612 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 7613 | 1 6 0.00 -0.00 -0.00 -0.04 -0.02 0.04 -0.01 0.15 0.07
|
|---|
| 7614 | 2 6 0.00 -0.00 -0.00 -0.06 -0.03 0.06 0.01 0.09 0.03
|
|---|
| 7615 | 3 6 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.06 0.04
|
|---|
| 7616 | 4 6 0.00 0.00 0.00 0.03 0.03 -0.05 -0.08 -0.04 -0.06
|
|---|
| 7617 | 5 6 0.00 0.00 0.00 0.03 0.03 -0.06 -0.13 -0.03 -0.11
|
|---|
| 7618 | 6 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.07 -0.04 0.00
|
|---|
| 7619 | 7 1 0.00 -0.00 0.00 0.22 0.22 -0.25 -0.30 0.06 0.15
|
|---|
| 7620 | 8 1 -0.00 -0.00 -0.00 0.36 0.29 -0.35 -0.09 -0.02 0.15
|
|---|
| 7621 | 9 1 0.00 0.00 0.00 -0.32 -0.25 0.28 0.10 0.10 -0.24
|
|---|
| 7622 | 10 1 0.00 -0.00 0.00 -0.32 -0.22 0.29 -0.13 0.20 -0.17
|
|---|
| 7623 | 11 1 -0.00 -0.00 0.00 -0.04 -0.04 0.05 -0.02 -0.10 0.10
|
|---|
| 7624 | 12 7 -0.00 0.00 -0.00 0.02 -0.01 0.00 0.19 -0.09 0.03
|
|---|
| 7625 | 13 7 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.03 -0.08 -0.03
|
|---|
| 7626 | 14 8 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.07 0.05 0.01
|
|---|
| 7627 | 15 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.08 -0.05 0.02
|
|---|
| 7628 | 16 6 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.05 0.12 0.01
|
|---|
| 7629 | 17 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.01
|
|---|
| 7630 | 18 6 0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.01 -0.09 -0.01
|
|---|
| 7631 | 19 6 -0.00 -0.00 0.00 0.02 -0.01 0.00 0.25 -0.07 -0.01
|
|---|
| 7632 | 20 6 -0.01 0.03 -0.25 -0.00 -0.01 -0.00 -0.02 -0.04 -0.00
|
|---|
| 7633 | 21 6 0.03 -0.05 0.39 -0.01 -0.00 0.00 -0.06 -0.02 0.00
|
|---|
| 7634 | 22 6 -0.02 0.04 -0.27 -0.00 0.00 0.00 -0.04 0.06 0.01
|
|---|
| 7635 | 23 6 0.01 -0.01 0.11 0.00 0.00 0.00 0.02 0.03 0.00
|
|---|
| 7636 | 24 1 0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.01 0.33 -0.00
|
|---|
| 7637 | 25 1 0.00 0.01 0.00 0.00 0.00 -0.00 0.04 0.03 -0.01
|
|---|
| 7638 | 26 1 0.00 -0.02 0.00 -0.00 0.01 -0.00 0.03 0.09 -0.03
|
|---|
| 7639 | 27 1 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.11 -0.05 0.09
|
|---|
| 7640 | 28 1 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.08 0.09 -0.02
|
|---|
| 7641 | 29 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.06 0.07 -0.00
|
|---|
| 7642 | 30 7 0.00 -0.00 0.04 -0.01 0.02 0.00 -0.12 0.13 0.02
|
|---|
| 7643 | 31 7 0.01 -0.01 0.03 0.01 -0.01 -0.00 0.15 -0.06 -0.02
|
|---|
| 7644 | 32 8 -0.01 0.01 -0.08 -0.00 0.00 0.00 0.00 -0.00 -0.00
|
|---|
| 7645 | 33 6 -0.00 -0.00 0.03 -0.00 0.00 0.00 -0.06 0.09 0.02
|
|---|
| 7646 | 34 6 -0.00 0.00 -0.02 0.01 0.00 -0.00 0.11 0.02 -0.01
|
|---|
| 7647 | 35 6 0.01 -0.01 0.10 -0.00 -0.01 -0.00 -0.04 -0.12 -0.01
|
|---|
| 7648 | 36 6 0.00 -0.01 0.02 -0.00 0.00 0.00 -0.06 0.02 0.01
|
|---|
| 7649 | 37 1 -0.05 0.08 -0.63 0.00 0.01 -0.00 0.01 0.07 0.01
|
|---|
| 7650 | 38 1 0.01 0.00 -0.02 0.01 -0.01 -0.01 0.23 0.03 -0.05
|
|---|
| 7651 | 39 1 -0.03 0.05 -0.37 -0.01 -0.01 -0.00 -0.12 -0.09 -0.00
|
|---|
| 7652 | 40 1 0.01 -0.03 0.21 -0.01 -0.00 0.00 -0.19 -0.01 0.01
|
|---|
| 7653 | 41 1 -0.02 0.03 -0.29 0.01 0.00 0.00 0.11 0.05 -0.00
|
|---|
| 7654 | 49 50 51
|
|---|
| 7655 | A A A
|
|---|
| 7656 | Frequencies -- 875.3138 894.8554 921.9844
|
|---|
| 7657 | Red. masses -- 1.4407 4.9061 1.9826
|
|---|
| 7658 | Frc consts -- 0.6504 2.3147 0.9930
|
|---|
| 7659 | IR Inten -- 2.1321 8.8593 0.7659
|
|---|
| 7660 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 7661 | 1 6 -0.00 -0.00 -0.00 -0.00 -0.06 -0.02 -0.02 0.01 0.03
|
|---|
| 7662 | 2 6 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.05 0.05 -0.03
|
|---|
| 7663 | 3 6 0.00 0.00 -0.00 -0.01 0.03 -0.03 -0.00 -0.02 0.01
|
|---|
| 7664 | 4 6 0.00 0.00 0.00 0.04 0.03 0.02 0.04 0.04 -0.04
|
|---|
| 7665 | 5 6 0.00 0.00 0.00 0.05 0.01 0.05 0.00 -0.00 -0.01
|
|---|
| 7666 | 6 6 -0.00 0.00 0.00 -0.04 -0.00 0.01 -0.05 -0.05 0.05
|
|---|
| 7667 | 7 1 0.00 0.00 -0.00 0.11 -0.01 -0.08 0.07 0.12 -0.12
|
|---|
| 7668 | 8 1 0.00 -0.00 -0.00 -0.04 -0.05 0.03 -0.28 -0.19 0.29
|
|---|
| 7669 | 9 1 -0.00 -0.00 0.00 -0.07 -0.07 0.14 -0.32 -0.24 0.28
|
|---|
| 7670 | 10 1 0.00 -0.00 0.00 0.09 -0.07 0.04 0.00 -0.01 -0.01
|
|---|
| 7671 | 11 1 0.00 0.00 -0.00 0.07 0.08 -0.12 0.29 0.21 -0.32
|
|---|
| 7672 | 12 7 -0.00 0.00 0.00 -0.11 0.01 -0.01 -0.04 -0.08 -0.01
|
|---|
| 7673 | 13 7 0.00 -0.00 0.00 -0.00 -0.02 0.03 0.00 -0.07 0.03
|
|---|
| 7674 | 14 8 0.00 -0.00 0.00 0.04 0.01 -0.00 0.04 0.06 -0.00
|
|---|
| 7675 | 15 6 0.00 0.00 -0.00 0.02 0.01 -0.01 -0.08 -0.03 0.00
|
|---|
| 7676 | 16 6 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.06 0.04 0.01
|
|---|
| 7677 | 17 6 0.00 0.00 -0.00 0.04 0.02 -0.01 0.07 0.02 -0.04
|
|---|
| 7678 | 18 6 -0.00 0.00 0.00 -0.02 -0.00 0.01 -0.04 -0.03 0.00
|
|---|
| 7679 | 19 6 -0.00 0.00 -0.00 -0.10 0.07 0.01 0.00 0.03 0.00
|
|---|
| 7680 | 20 6 -0.00 0.00 -0.02 -0.05 0.02 0.01 0.02 0.00 -0.00
|
|---|
| 7681 | 21 6 0.00 -0.01 0.04 -0.07 -0.06 -0.01 0.10 0.03 -0.00
|
|---|
| 7682 | 22 6 -0.00 0.01 -0.06 -0.07 0.06 0.02 0.02 0.02 0.00
|
|---|
| 7683 | 23 6 0.01 -0.01 0.08 0.08 0.05 -0.00 -0.01 -0.01 -0.00
|
|---|
| 7684 | 24 1 0.00 -0.00 0.00 0.00 -0.07 0.01 0.01 0.35 0.02
|
|---|
| 7685 | 25 1 -0.00 0.00 0.00 -0.02 0.04 0.01 0.11 -0.05 0.00
|
|---|
| 7686 | 26 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.10 -0.09 -0.04
|
|---|
| 7687 | 27 1 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.04 0.01 0.02
|
|---|
| 7688 | 28 1 -0.00 0.00 -0.00 -0.02 0.02 -0.00 0.06 0.09 -0.04
|
|---|
| 7689 | 29 1 0.00 0.00 -0.00 0.06 0.04 -0.04 0.12 0.10 -0.06
|
|---|
| 7690 | 30 7 0.00 -0.00 0.00 0.03 -0.19 -0.03 0.01 -0.02 -0.00
|
|---|
| 7691 | 31 7 0.00 0.00 -0.01 0.22 0.12 0.00 -0.02 0.02 0.00
|
|---|
| 7692 | 32 8 -0.00 0.00 -0.01 0.02 -0.05 -0.01 -0.02 -0.00 0.00
|
|---|
| 7693 | 33 6 0.00 -0.01 0.07 -0.13 0.16 0.03 -0.01 -0.01 -0.00
|
|---|
| 7694 | 34 6 0.01 -0.01 0.07 0.17 0.03 -0.01 -0.06 -0.01 0.00
|
|---|
| 7695 | 35 6 -0.00 0.00 -0.03 -0.10 -0.23 -0.02 0.01 0.02 0.00
|
|---|
| 7696 | 36 6 -0.01 0.02 -0.13 -0.09 0.01 0.01 0.03 -0.03 -0.01
|
|---|
| 7697 | 37 1 0.06 -0.09 0.74 -0.02 0.06 -0.01 0.01 -0.05 -0.01
|
|---|
| 7698 | 38 1 0.00 0.01 -0.05 0.43 0.36 -0.04 -0.02 0.03 0.01
|
|---|
| 7699 | 39 1 0.01 -0.03 0.21 -0.24 -0.18 -0.01 0.02 0.02 -0.00
|
|---|
| 7700 | 40 1 -0.03 0.05 -0.37 -0.35 0.00 0.03 -0.01 0.00 0.00
|
|---|
| 7701 | 41 1 -0.03 0.06 -0.47 0.16 0.09 0.02 -0.05 -0.06 -0.01
|
|---|
| 7702 | 52 53 54
|
|---|
| 7703 | A A A
|
|---|
| 7704 | Frequencies -- 938.2131 962.0877 980.1208
|
|---|
| 7705 | Red. masses -- 2.1224 1.3614 1.3437
|
|---|
| 7706 | Frc consts -- 1.1007 0.7425 0.7605
|
|---|
| 7707 | IR Inten -- 19.0339 0.4422 0.2835
|
|---|
| 7708 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 7709 | 1 6 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.06 -0.05 0.06
|
|---|
| 7710 | 2 6 -0.05 -0.04 0.07 0.00 0.00 -0.00 0.05 0.03 -0.05
|
|---|
| 7711 | 3 6 0.05 0.04 -0.07 -0.00 -0.00 0.00 -0.00 0.01 -0.00
|
|---|
| 7712 | 4 6 -0.05 -0.04 0.07 0.00 0.00 -0.00 -0.05 -0.05 0.05
|
|---|
| 7713 | 5 6 0.00 -0.00 0.01 0.00 0.00 0.00 0.05 0.04 -0.05
|
|---|
| 7714 | 6 6 0.04 0.04 -0.05 -0.00 0.00 0.00 0.00 0.01 -0.01
|
|---|
| 7715 | 7 1 -0.07 -0.05 0.06 0.00 -0.00 -0.00 0.35 0.28 -0.35
|
|---|
| 7716 | 8 1 0.32 0.25 -0.30 -0.00 -0.00 0.00 -0.24 -0.20 0.24
|
|---|
| 7717 | 9 1 0.32 0.26 -0.28 -0.00 -0.00 0.00 0.32 0.24 -0.28
|
|---|
| 7718 | 10 1 0.03 0.00 -0.02 -0.00 -0.00 0.00 -0.31 -0.24 0.31
|
|---|
| 7719 | 11 1 -0.28 -0.23 0.27 0.00 0.00 -0.00 -0.05 -0.03 0.05
|
|---|
| 7720 | 12 7 -0.05 -0.06 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00
|
|---|
| 7721 | 13 7 0.01 -0.09 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00
|
|---|
| 7722 | 14 8 0.04 0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00
|
|---|
| 7723 | 15 6 -0.06 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00
|
|---|
| 7724 | 16 6 -0.05 0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00
|
|---|
| 7725 | 17 6 0.07 0.01 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00
|
|---|
| 7726 | 18 6 -0.05 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00
|
|---|
| 7727 | 19 6 -0.03 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00
|
|---|
| 7728 | 20 6 0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00
|
|---|
| 7729 | 21 6 0.11 0.03 -0.00 -0.00 0.00 -0.03 -0.01 -0.00 0.00
|
|---|
| 7730 | 22 6 0.02 0.03 0.00 0.00 -0.00 0.03 -0.00 -0.00 -0.00
|
|---|
| 7731 | 23 6 -0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.00 0.00 0.00
|
|---|
| 7732 | 24 1 0.00 0.29 0.02 -0.00 -0.00 -0.00 0.00 0.01 0.00
|
|---|
| 7733 | 25 1 0.08 -0.03 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00
|
|---|
| 7734 | 26 1 0.08 -0.08 -0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00
|
|---|
| 7735 | 27 1 -0.08 -0.00 0.04 0.00 0.00 -0.00 -0.01 -0.00 0.00
|
|---|
| 7736 | 28 1 0.04 0.09 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00
|
|---|
| 7737 | 29 1 0.15 0.13 -0.08 -0.00 -0.00 0.00 0.01 0.01 -0.01
|
|---|
| 7738 | 30 7 0.01 -0.04 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00
|
|---|
| 7739 | 31 7 -0.00 0.04 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00
|
|---|
| 7740 | 32 8 -0.02 -0.01 0.00 0.00 -0.00 0.01 0.00 0.00 0.00
|
|---|
| 7741 | 33 6 -0.02 0.01 0.00 -0.01 0.02 -0.13 0.00 -0.00 -0.00
|
|---|
| 7742 | 34 6 -0.05 -0.02 0.00 0.00 -0.01 0.06 0.00 0.00 -0.00
|
|---|
| 7743 | 35 6 0.00 0.01 0.00 0.01 -0.01 0.07 0.00 0.00 0.00
|
|---|
| 7744 | 36 6 0.03 -0.04 -0.01 -0.00 0.01 -0.06 -0.00 0.00 0.00
|
|---|
| 7745 | 37 1 0.01 -0.05 -0.01 0.02 -0.04 0.29 -0.00 0.00 0.00
|
|---|
| 7746 | 38 1 0.02 0.07 0.01 -0.00 0.00 -0.03 -0.00 -0.01 0.00
|
|---|
| 7747 | 39 1 0.01 0.00 -0.00 -0.03 0.05 -0.41 -0.00 0.00 0.00
|
|---|
| 7748 | 40 1 -0.03 0.00 0.01 0.06 -0.10 0.76 0.00 -0.00 -0.00
|
|---|
| 7749 | 41 1 -0.05 -0.06 -0.00 -0.03 0.04 -0.34 0.00 0.00 0.00
|
|---|
| 7750 | 55 56 57
|
|---|
| 7751 | A A A
|
|---|
| 7752 | Frequencies -- 991.8137 993.9636 1005.4952
|
|---|
| 7753 | Red. masses -- 3.4290 1.2801 1.2622
|
|---|
| 7754 | Frc consts -- 1.9874 0.7451 0.7519
|
|---|
| 7755 | IR Inten -- 161.9809 0.3935 0.2541
|
|---|
| 7756 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 7757 | 1 6 -0.00 0.02 0.02 -0.00 0.00 0.00 -0.05 -0.03 0.05
|
|---|
| 7758 | 2 6 0.00 0.01 -0.02 0.00 0.00 -0.00 0.01 0.01 -0.02
|
|---|
| 7759 | 3 6 0.01 -0.03 0.03 0.00 -0.00 0.00 0.01 -0.00 -0.00
|
|---|
| 7760 | 4 6 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.02 0.03 -0.02
|
|---|
| 7761 | 5 6 -0.02 0.00 -0.04 -0.00 -0.00 -0.00 -0.05 -0.04 0.05
|
|---|
| 7762 | 6 6 0.00 -0.00 0.01 0.00 -0.00 0.00 0.06 0.04 -0.06
|
|---|
| 7763 | 7 1 0.01 0.02 0.01 0.00 0.00 0.00 0.29 0.25 -0.30
|
|---|
| 7764 | 8 1 -0.06 -0.03 0.04 -0.00 -0.00 0.00 -0.13 -0.10 0.12
|
|---|
| 7765 | 9 1 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.19 -0.13 0.17
|
|---|
| 7766 | 10 1 -0.07 0.00 0.00 -0.00 0.00 -0.00 0.33 0.25 -0.33
|
|---|
| 7767 | 11 1 0.04 0.04 -0.00 0.00 0.00 0.00 -0.35 -0.30 0.36
|
|---|
| 7768 | 12 7 0.08 0.04 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00
|
|---|
| 7769 | 13 7 -0.00 0.04 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00
|
|---|
| 7770 | 14 8 -0.03 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00
|
|---|
| 7771 | 15 6 0.05 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00
|
|---|
| 7772 | 16 6 0.11 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00
|
|---|
| 7773 | 17 6 -0.03 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00
|
|---|
| 7774 | 18 6 -0.09 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00
|
|---|
| 7775 | 19 6 0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00
|
|---|
| 7776 | 20 6 -0.09 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00
|
|---|
| 7777 | 21 6 0.27 0.06 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00
|
|---|
| 7778 | 22 6 0.05 0.11 0.01 0.00 0.00 -0.00 0.00 0.00 0.00
|
|---|
| 7779 | 23 6 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00
|
|---|
| 7780 | 24 1 -0.01 -0.57 -0.02 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00
|
|---|
| 7781 | 25 1 -0.24 0.22 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00
|
|---|
| 7782 | 26 1 -0.22 0.28 0.10 -0.00 0.01 0.00 -0.00 0.00 0.00
|
|---|
| 7783 | 27 1 0.09 0.03 -0.07 0.00 0.00 -0.00 0.01 0.00 -0.01
|
|---|
| 7784 | 28 1 -0.08 -0.10 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00
|
|---|
| 7785 | 29 1 -0.08 -0.10 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.00
|
|---|
| 7786 | 30 7 -0.13 -0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00
|
|---|
| 7787 | 31 7 0.03 0.07 0.01 0.00 0.00 0.00 0.00 0.00 -0.00
|
|---|
| 7788 | 32 8 -0.05 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00
|
|---|
| 7789 | 33 6 -0.05 0.04 0.01 -0.00 0.01 -0.04 -0.00 0.00 0.00
|
|---|
| 7790 | 34 6 -0.14 -0.04 0.00 0.00 -0.01 0.08 -0.00 -0.00 0.00
|
|---|
| 7791 | 35 6 -0.00 -0.02 0.00 -0.01 0.01 -0.11 0.00 -0.00 -0.00
|
|---|
| 7792 | 36 6 0.07 -0.07 -0.02 0.01 -0.01 0.06 0.00 -0.00 -0.00
|
|---|
| 7793 | 37 1 0.07 -0.07 0.00 -0.02 0.04 -0.36 0.00 -0.00 -0.00
|
|---|
| 7794 | 38 1 0.18 0.27 0.01 0.00 0.01 -0.01 0.00 0.00 0.00
|
|---|
| 7795 | 39 1 0.05 -0.05 -0.05 0.06 -0.09 0.70 0.00 -0.00 -0.00
|
|---|
| 7796 | 40 1 -0.09 0.03 -0.01 0.02 -0.04 0.30 -0.00 0.00 -0.00
|
|---|
| 7797 | 41 1 -0.13 -0.11 0.02 -0.04 0.06 -0.50 -0.00 -0.00 0.00
|
|---|
| 7798 | 58 59 60
|
|---|
| 7799 | A A A
|
|---|
| 7800 | Frequencies -- 1016.0298 1041.2028 1043.0012
|
|---|
| 7801 | Red. masses -- 6.1550 2.0042 3.2212
|
|---|
| 7802 | Frc consts -- 3.7436 1.2802 2.0646
|
|---|
| 7803 | IR Inten -- 2.2405 5.9148 21.4079
|
|---|
| 7804 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 7805 | 1 6 0.00 0.05 0.04 0.00 0.01 0.01 0.02 0.18 0.15
|
|---|
| 7806 | 2 6 -0.24 -0.08 -0.31 0.00 -0.00 0.00 0.03 -0.06 -0.00
|
|---|
| 7807 | 3 6 0.02 -0.02 0.00 0.00 -0.00 0.00 0.09 -0.07 0.00
|
|---|
| 7808 | 4 6 -0.03 0.32 0.24 0.00 -0.00 0.00 0.04 -0.01 0.05
|
|---|
| 7809 | 5 6 -0.03 -0.01 -0.06 -0.01 -0.00 -0.01 -0.10 -0.08 -0.17
|
|---|
| 7810 | 6 6 0.27 -0.24 0.08 -0.01 0.00 -0.00 -0.10 0.08 -0.03
|
|---|
| 7811 | 7 1 0.02 0.02 0.07 0.01 0.01 0.01 0.21 0.11 0.30
|
|---|
| 7812 | 8 1 -0.20 -0.13 -0.35 0.01 -0.01 -0.00 0.19 -0.28 -0.08
|
|---|
| 7813 | 9 1 0.05 0.33 0.27 0.01 -0.00 0.01 0.24 -0.06 0.16
|
|---|
| 7814 | 10 1 -0.04 -0.08 -0.01 0.00 -0.02 -0.01 0.04 -0.36 -0.24
|
|---|
| 7815 | 11 1 0.31 -0.23 0.05 -0.01 0.01 -0.00 -0.13 0.07 -0.08
|
|---|
| 7816 | 12 7 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.13 -0.01
|
|---|
| 7817 | 13 7 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.04 0.05 0.02
|
|---|
| 7818 | 14 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.02 -0.00
|
|---|
| 7819 | 15 6 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.01 0.06 -0.03
|
|---|
| 7820 | 16 6 -0.00 -0.01 0.00 0.02 0.01 -0.01 -0.00 -0.06 0.04
|
|---|
| 7821 | 17 6 0.01 0.00 -0.00 0.01 0.01 -0.00 -0.01 0.06 -0.00
|
|---|
| 7822 | 18 6 0.00 0.01 -0.00 -0.02 -0.01 -0.00 0.01 0.13 0.02
|
|---|
| 7823 | 19 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.01 -0.00
|
|---|
| 7824 | 20 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00
|
|---|
| 7825 | 21 6 -0.01 -0.00 0.00 0.05 0.01 -0.00 -0.02 -0.01 0.00
|
|---|
| 7826 | 22 6 -0.00 -0.00 -0.00 -0.01 0.03 0.00 -0.00 -0.01 -0.00
|
|---|
| 7827 | 23 6 0.00 -0.00 -0.00 0.00 -0.03 -0.00 0.01 0.00 -0.00
|
|---|
| 7828 | 24 1 0.00 0.00 -0.00 0.00 -0.08 0.01 -0.02 -0.01 -0.08
|
|---|
| 7829 | 25 1 0.00 -0.01 -0.00 -0.04 0.06 0.00 0.05 -0.27 -0.05
|
|---|
| 7830 | 26 1 0.00 -0.01 -0.00 -0.04 0.03 0.02 0.04 0.03 -0.06
|
|---|
| 7831 | 27 1 0.01 0.01 -0.01 0.03 0.01 -0.02 0.24 0.08 -0.12
|
|---|
| 7832 | 28 1 0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.06 -0.09 -0.01
|
|---|
| 7833 | 29 1 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.14 -0.14 0.07
|
|---|
| 7834 | 30 7 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.03 -0.04 -0.01
|
|---|
| 7835 | 31 7 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 0.01 0.00
|
|---|
| 7836 | 32 8 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00
|
|---|
| 7837 | 33 6 0.00 -0.00 -0.00 -0.02 -0.11 -0.01 -0.00 0.01 0.00
|
|---|
| 7838 | 34 6 0.00 0.00 -0.00 0.16 -0.03 -0.02 0.00 0.00 0.00
|
|---|
| 7839 | 35 6 0.00 0.00 0.00 0.02 0.18 0.02 -0.00 -0.01 -0.00
|
|---|
| 7840 | 36 6 -0.00 0.00 0.00 -0.11 -0.00 0.01 -0.00 0.01 0.00
|
|---|
| 7841 | 37 1 -0.01 -0.00 0.00 -0.50 -0.29 -0.00 0.01 0.01 0.00
|
|---|
| 7842 | 38 1 -0.00 -0.00 -0.00 0.05 0.07 0.00 -0.01 0.00 0.00
|
|---|
| 7843 | 39 1 -0.00 0.00 0.00 -0.14 0.25 0.05 0.00 -0.02 -0.00
|
|---|
| 7844 | 40 1 -0.00 -0.00 -0.00 -0.43 -0.43 -0.02 0.02 0.02 0.00
|
|---|
| 7845 | 41 1 0.01 0.00 -0.00 0.21 -0.22 -0.04 -0.00 0.02 0.00
|
|---|
| 7846 | 61 62 63
|
|---|
| 7847 | A A A
|
|---|
| 7848 | Frequencies -- 1056.7526 1067.4548 1080.5566
|
|---|
| 7849 | Red. masses -- 1.7213 2.0395 2.3876
|
|---|
| 7850 | Frc consts -- 1.1326 1.3692 1.6425
|
|---|
| 7851 | IR Inten -- 4.2606 21.3548 17.4930
|
|---|
| 7852 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 7853 | 1 6 0.02 0.02 0.04 0.04 -0.01 0.03 0.01 -0.02 -0.00
|
|---|
| 7854 | 2 6 0.00 -0.03 -0.02 -0.01 -0.04 -0.04 -0.01 0.00 -0.02
|
|---|
| 7855 | 3 6 -0.02 0.02 0.00 -0.08 0.06 -0.00 -0.02 0.01 0.02
|
|---|
| 7856 | 4 6 0.03 0.00 0.02 0.04 0.01 0.03 0.01 -0.01 -0.01
|
|---|
| 7857 | 5 6 -0.02 -0.03 -0.05 -0.00 -0.04 -0.03 -0.01 -0.00 -0.01
|
|---|
| 7858 | 6 6 -0.04 0.04 -0.01 -0.05 0.06 -0.01 -0.00 0.01 0.01
|
|---|
| 7859 | 7 1 0.17 -0.02 0.14 0.25 -0.09 0.18 0.07 -0.04 0.03
|
|---|
| 7860 | 8 1 0.07 -0.17 -0.06 0.09 -0.24 -0.09 -0.04 0.00 -0.00
|
|---|
| 7861 | 9 1 0.15 -0.07 0.14 0.23 -0.11 0.24 0.05 -0.06 0.07
|
|---|
| 7862 | 10 1 0.06 -0.16 -0.09 0.11 -0.22 -0.09 -0.01 0.01 -0.01
|
|---|
| 7863 | 11 1 -0.04 0.06 0.01 -0.04 0.10 0.04 0.02 0.06 0.07
|
|---|
| 7864 | 12 7 0.00 0.06 0.00 -0.01 0.13 0.01 0.03 0.07 -0.00
|
|---|
| 7865 | 13 7 0.00 -0.02 -0.02 0.05 -0.03 -0.01 0.10 0.03 -0.04
|
|---|
| 7866 | 14 8 0.00 0.02 0.00 -0.01 0.01 0.00 -0.03 -0.08 -0.00
|
|---|
| 7867 | 15 6 0.01 -0.05 0.12 0.00 -0.05 -0.09 0.05 0.08 0.02
|
|---|
| 7868 | 16 6 -0.01 0.04 -0.14 0.01 0.05 0.09 -0.12 -0.08 -0.02
|
|---|
| 7869 | 17 6 0.01 -0.01 0.00 0.01 -0.06 0.01 -0.06 -0.10 0.01
|
|---|
| 7870 | 18 6 -0.01 -0.07 -0.03 -0.01 -0.12 0.00 0.04 0.16 0.00
|
|---|
| 7871 | 19 6 -0.02 0.01 0.00 0.01 0.00 0.01 0.02 -0.03 -0.00
|
|---|
| 7872 | 20 6 0.01 0.01 0.00 0.00 -0.01 -0.00 -0.05 -0.04 -0.00
|
|---|
| 7873 | 21 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.05 0.01 -0.00
|
|---|
| 7874 | 22 6 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.01 0.05 0.01
|
|---|
| 7875 | 23 6 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00
|
|---|
| 7876 | 24 1 0.06 -0.05 0.29 -0.04 0.09 -0.19 0.02 0.45 0.09
|
|---|
| 7877 | 25 1 -0.04 0.63 0.16 -0.02 -0.31 -0.10 0.27 -0.15 0.05
|
|---|
| 7878 | 26 1 -0.01 -0.45 0.17 -0.04 0.44 -0.10 0.25 -0.45 -0.08
|
|---|
| 7879 | 27 1 -0.05 -0.01 0.01 -0.27 -0.08 0.13 -0.30 -0.15 0.22
|
|---|
| 7880 | 28 1 -0.04 0.00 0.01 -0.10 0.10 0.02 0.06 0.17 -0.02
|
|---|
| 7881 | 29 1 0.04 0.02 -0.04 0.16 0.16 -0.09 0.07 0.15 0.05
|
|---|
| 7882 | 30 7 0.01 0.02 0.00 -0.01 0.03 0.00 -0.06 -0.05 0.00
|
|---|
| 7883 | 31 7 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.01 0.04 0.00
|
|---|
| 7884 | 32 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00
|
|---|
| 7885 | 33 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00
|
|---|
| 7886 | 34 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00
|
|---|
| 7887 | 35 6 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.01 0.02 0.00
|
|---|
| 7888 | 36 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.00
|
|---|
| 7889 | 37 1 0.02 0.02 0.00 0.01 0.00 -0.00 -0.03 -0.05 -0.00
|
|---|
| 7890 | 38 1 -0.02 -0.04 -0.00 0.00 -0.01 -0.00 0.11 0.17 0.01
|
|---|
| 7891 | 39 1 0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.03 0.02 0.01
|
|---|
| 7892 | 40 1 0.03 0.03 0.00 0.00 -0.00 -0.00 -0.08 -0.07 -0.00
|
|---|
| 7893 | 41 1 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00
|
|---|
| 7894 | 64 65 66
|
|---|
| 7895 | A A A
|
|---|
| 7896 | Frequencies -- 1104.3497 1119.0883 1124.2901
|
|---|
| 7897 | Red. masses -- 1.6338 1.9171 1.9146
|
|---|
| 7898 | Frc consts -- 1.1740 1.4146 1.4259
|
|---|
| 7899 | IR Inten -- 25.9390 144.8013 27.9296
|
|---|
| 7900 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 7901 | 1 6 0.01 -0.05 -0.03 0.00 -0.01 -0.00 0.02 -0.04 -0.01
|
|---|
| 7902 | 2 6 -0.08 0.04 -0.05 -0.01 0.01 -0.01 -0.03 0.02 -0.02
|
|---|
| 7903 | 3 6 0.05 0.00 0.04 0.00 0.01 -0.00 -0.03 0.04 -0.01
|
|---|
| 7904 | 4 6 0.06 -0.09 -0.02 0.01 -0.01 0.00 0.03 -0.02 0.00
|
|---|
| 7905 | 5 6 -0.07 0.01 -0.06 -0.01 -0.00 -0.01 -0.00 -0.01 -0.01
|
|---|
| 7906 | 6 6 0.03 0.04 0.07 0.00 0.01 0.01 -0.00 0.02 0.02
|
|---|
| 7907 | 7 1 0.17 -0.11 0.08 0.03 -0.02 0.02 0.12 -0.08 0.06
|
|---|
| 7908 | 8 1 -0.31 0.44 0.05 -0.04 0.06 0.00 -0.07 0.10 -0.01
|
|---|
| 7909 | 9 1 0.31 -0.20 0.18 0.06 -0.03 0.04 0.19 -0.10 0.14
|
|---|
| 7910 | 10 1 -0.20 0.24 -0.02 -0.02 0.02 -0.00 -0.01 0.02 -0.01
|
|---|
| 7911 | 11 1 0.17 0.29 0.40 0.02 0.04 0.05 0.05 0.11 0.13
|
|---|
| 7912 | 12 7 0.03 -0.01 -0.01 -0.01 -0.01 -0.00 -0.07 -0.02 -0.02
|
|---|
| 7913 | 13 7 -0.01 -0.01 -0.01 -0.01 -0.00 0.02 -0.05 -0.01 0.08
|
|---|
| 7914 | 14 8 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00
|
|---|
| 7915 | 15 6 0.01 -0.02 -0.01 -0.02 0.00 0.00 -0.08 0.05 0.02
|
|---|
| 7916 | 16 6 -0.01 0.01 0.01 0.02 -0.00 -0.00 0.06 -0.03 -0.02
|
|---|
| 7917 | 17 6 0.01 0.02 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.12
|
|---|
| 7918 | 18 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.06 0.01
|
|---|
| 7919 | 19 6 -0.07 0.02 0.00 0.01 -0.00 -0.00 0.13 -0.04 -0.01
|
|---|
| 7920 | 20 6 0.01 0.01 0.00 0.03 -0.03 -0.01 0.02 -0.01 -0.00
|
|---|
| 7921 | 21 6 -0.00 -0.00 0.00 -0.07 -0.03 0.00 0.01 0.01 0.00
|
|---|
| 7922 | 22 6 0.00 -0.01 -0.00 -0.03 0.11 0.02 -0.00 -0.04 -0.00
|
|---|
| 7923 | 23 6 0.01 -0.00 -0.00 -0.03 0.06 0.01 -0.01 -0.01 -0.00
|
|---|
| 7924 | 24 1 -0.01 0.08 -0.01 0.00 -0.08 -0.00 0.01 -0.32 0.00
|
|---|
| 7925 | 25 1 0.03 -0.03 -0.00 -0.04 0.03 -0.00 -0.13 0.07 -0.01
|
|---|
| 7926 | 26 1 0.02 0.01 -0.02 -0.03 0.03 0.02 -0.10 0.04 0.07
|
|---|
| 7927 | 27 1 0.09 0.06 -0.11 0.02 -0.01 0.04 -0.13 -0.14 0.29
|
|---|
| 7928 | 28 1 -0.12 -0.10 0.04 0.12 0.05 -0.04 0.50 0.32 -0.19
|
|---|
| 7929 | 29 1 -0.00 -0.04 -0.07 -0.04 -0.01 0.07 -0.04 0.07 0.27
|
|---|
| 7930 | 30 7 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00
|
|---|
| 7931 | 31 7 -0.00 -0.00 0.00 0.03 0.02 -0.00 -0.01 0.01 0.00
|
|---|
| 7932 | 32 8 0.00 0.00 0.00 0.01 -0.03 -0.00 -0.00 0.01 0.00
|
|---|
| 7933 | 33 6 -0.01 0.01 0.00 0.05 -0.13 -0.02 -0.00 0.02 0.00
|
|---|
| 7934 | 34 6 0.01 -0.00 -0.00 -0.04 0.07 0.01 0.01 -0.02 -0.00
|
|---|
| 7935 | 35 6 0.00 -0.01 -0.00 -0.04 0.02 0.01 0.01 0.00 -0.00
|
|---|
| 7936 | 36 6 -0.01 0.01 0.00 0.12 -0.10 -0.02 -0.02 0.02 0.00
|
|---|
| 7937 | 37 1 -0.02 -0.00 0.00 0.29 0.02 -0.02 -0.04 0.01 0.00
|
|---|
| 7938 | 38 1 -0.03 -0.04 -0.00 0.02 -0.01 -0.00 0.01 0.03 0.01
|
|---|
| 7939 | 39 1 0.02 -0.01 -0.00 -0.35 0.14 0.04 0.05 -0.01 -0.01
|
|---|
| 7940 | 40 1 0.01 0.02 0.00 -0.28 -0.40 -0.03 0.10 0.10 0.00
|
|---|
| 7941 | 41 1 0.01 -0.03 -0.00 -0.12 0.61 0.09 0.03 -0.14 -0.02
|
|---|
| 7942 | 67 68 69
|
|---|
| 7943 | A A A
|
|---|
| 7944 | Frequencies -- 1159.4031 1169.1331 1182.7065
|
|---|
| 7945 | Red. masses -- 1.9430 1.5125 1.2002
|
|---|
| 7946 | Frc consts -- 1.5388 1.2180 0.9892
|
|---|
| 7947 | IR Inten -- 510.6954 185.0824 16.5654
|
|---|
| 7948 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 7949 | 1 6 -0.01 0.01 0.00 0.00 -0.01 -0.00 -0.03 0.02 -0.02
|
|---|
| 7950 | 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00
|
|---|
| 7951 | 3 6 0.02 -0.01 0.00 -0.02 0.02 -0.01 0.03 -0.03 0.01
|
|---|
| 7952 | 4 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01
|
|---|
| 7953 | 5 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 -0.04 -0.02
|
|---|
| 7954 | 6 6 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.02 0.03 0.05
|
|---|
| 7955 | 7 1 -0.03 0.02 -0.01 0.01 -0.01 0.00 -0.35 0.14 -0.23
|
|---|
| 7956 | 8 1 -0.01 0.01 0.01 0.01 -0.02 -0.01 0.05 -0.09 -0.02
|
|---|
| 7957 | 9 1 -0.05 0.04 -0.06 0.07 -0.02 0.05 -0.23 0.08 -0.18
|
|---|
| 7958 | 10 1 -0.01 0.00 -0.00 -0.00 0.01 0.01 0.21 -0.41 -0.11
|
|---|
| 7959 | 11 1 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.20 0.36 0.48
|
|---|
| 7960 | 12 7 0.05 0.01 0.01 -0.02 -0.02 0.00 0.03 0.03 -0.00
|
|---|
| 7961 | 13 7 0.10 0.02 0.03 0.02 0.01 0.01 -0.01 -0.00 0.01
|
|---|
| 7962 | 14 8 0.02 0.01 0.00 0.01 0.02 0.00 -0.00 -0.01 -0.00
|
|---|
| 7963 | 15 6 0.05 -0.09 -0.02 0.04 -0.01 -0.01 -0.03 0.01 0.00
|
|---|
| 7964 | 16 6 -0.02 0.05 0.01 -0.02 0.01 0.00 0.01 -0.01 -0.00
|
|---|
| 7965 | 17 6 -0.12 0.01 -0.07 -0.04 0.02 -0.02 0.02 -0.02 -0.01
|
|---|
| 7966 | 18 6 -0.02 -0.07 -0.01 0.02 -0.02 -0.00 -0.03 0.01 0.00
|
|---|
| 7967 | 19 6 -0.13 0.04 0.01 0.00 -0.01 -0.00 -0.03 0.01 0.00
|
|---|
| 7968 | 20 6 0.03 -0.04 -0.01 -0.06 0.07 0.01 0.02 0.00 -0.00
|
|---|
| 7969 | 21 6 0.00 0.01 0.00 -0.01 -0.02 -0.00 -0.01 -0.00 0.00
|
|---|
| 7970 | 22 6 -0.01 -0.03 -0.00 0.04 0.08 0.01 -0.00 -0.01 -0.00
|
|---|
| 7971 | 23 6 -0.02 0.00 0.00 0.06 -0.00 -0.00 0.01 0.00 0.00
|
|---|
| 7972 | 24 1 -0.00 0.16 -0.01 -0.00 0.06 0.00 0.00 -0.04 -0.01
|
|---|
| 7973 | 25 1 0.02 0.04 0.01 0.03 -0.01 0.01 -0.03 0.00 -0.01
|
|---|
| 7974 | 26 1 0.01 0.09 -0.03 0.03 -0.01 -0.02 -0.02 0.02 0.01
|
|---|
| 7975 | 27 1 0.16 -0.10 0.22 0.08 -0.02 0.05 -0.10 -0.04 0.06
|
|---|
| 7976 | 28 1 0.54 0.08 -0.16 0.16 0.01 -0.05 0.01 0.07 -0.01
|
|---|
| 7977 | 29 1 -0.39 -0.21 0.45 -0.14 -0.08 0.15 0.07 0.07 -0.02
|
|---|
| 7978 | 30 7 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.02 -0.01 -0.00
|
|---|
| 7979 | 31 7 0.01 0.04 0.00 -0.02 -0.06 -0.01 -0.00 0.01 0.00
|
|---|
| 7980 | 32 8 -0.00 0.01 0.00 0.01 -0.02 -0.00 0.00 0.00 0.00
|
|---|
| 7981 | 33 6 0.01 -0.00 -0.00 -0.01 0.03 0.00 -0.01 -0.00 0.00
|
|---|
| 7982 | 34 6 0.01 -0.01 -0.00 -0.04 0.03 0.01 0.00 0.01 0.00
|
|---|
| 7983 | 35 6 -0.02 0.01 0.00 0.06 -0.04 -0.01 0.01 -0.01 -0.00
|
|---|
| 7984 | 36 6 0.00 0.00 0.00 -0.03 -0.02 -0.00 -0.01 -0.00 0.00
|
|---|
| 7985 | 37 1 0.06 0.05 0.00 -0.36 -0.28 -0.01 -0.07 -0.05 -0.00
|
|---|
| 7986 | 38 1 -0.01 0.01 0.00 -0.06 -0.10 -0.01 -0.05 -0.05 0.00
|
|---|
| 7987 | 39 1 -0.15 0.06 0.02 0.60 -0.25 -0.08 0.09 -0.04 -0.01
|
|---|
| 7988 | 40 1 0.09 0.06 0.00 -0.23 -0.14 0.00 -0.02 -0.02 0.00
|
|---|
| 7989 | 41 1 0.03 -0.13 -0.02 -0.10 0.35 0.05 -0.01 0.09 0.01
|
|---|
| 7990 | 70 71 72
|
|---|
| 7991 | A A A
|
|---|
| 7992 | Frequencies -- 1185.3080 1198.9187 1213.0896
|
|---|
| 7993 | Red. masses -- 1.8187 1.2144 2.6776
|
|---|
| 7994 | Frc consts -- 1.5055 1.0284 2.3216
|
|---|
| 7995 | IR Inten -- 83.8920 16.8142 480.4640
|
|---|
| 7996 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 7997 | 1 6 -0.02 -0.03 -0.04 -0.04 0.02 -0.03 -0.01 0.02 0.00
|
|---|
| 7998 | 2 6 -0.01 0.00 -0.01 0.03 -0.04 -0.01 0.01 -0.01 0.00
|
|---|
| 7999 | 3 6 -0.09 0.07 -0.04 0.02 -0.01 0.01 0.05 -0.04 0.02
|
|---|
| 8000 | 4 6 0.02 0.00 0.02 0.04 -0.02 0.02 0.01 -0.01 0.00
|
|---|
| 8001 | 5 6 0.03 -0.01 0.03 -0.03 0.05 0.01 -0.02 0.00 -0.01
|
|---|
| 8002 | 6 6 0.00 0.03 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00
|
|---|
| 8003 | 7 1 -0.26 0.05 -0.20 -0.39 0.14 -0.27 -0.08 0.05 -0.04
|
|---|
| 8004 | 8 1 0.14 -0.25 -0.09 0.23 -0.41 -0.10 -0.00 0.01 0.01
|
|---|
| 8005 | 9 1 0.23 -0.08 0.18 0.33 -0.14 0.26 -0.03 0.01 -0.04
|
|---|
| 8006 | 10 1 0.11 -0.15 -0.01 -0.25 0.45 0.10 -0.06 0.08 0.01
|
|---|
| 8007 | 11 1 0.13 0.25 0.32 -0.01 -0.01 -0.02 -0.00 -0.01 -0.01
|
|---|
| 8008 | 12 7 -0.07 -0.08 0.01 0.03 0.02 -0.00 0.00 0.02 -0.01
|
|---|
| 8009 | 13 7 0.02 -0.01 -0.01 -0.01 -0.00 0.00 -0.01 0.04 0.03
|
|---|
| 8010 | 14 8 0.00 0.02 0.00 -0.00 -0.01 -0.00 0.01 0.02 0.00
|
|---|
| 8011 | 15 6 0.07 -0.01 -0.00 -0.02 0.00 0.00 0.00 0.03 -0.00
|
|---|
| 8012 | 16 6 -0.03 0.01 0.00 0.01 -0.00 -0.00 0.01 -0.01 0.00
|
|---|
| 8013 | 17 6 -0.03 0.07 0.03 0.01 -0.02 -0.01 0.01 -0.05 -0.04
|
|---|
| 8014 | 18 6 0.07 -0.01 -0.01 -0.02 0.01 0.00 -0.00 -0.03 -0.00
|
|---|
| 8015 | 19 6 0.09 -0.02 -0.01 -0.03 0.01 0.00 -0.05 -0.00 0.00
|
|---|
| 8016 | 20 6 -0.06 0.00 0.01 0.03 -0.01 -0.00 -0.13 0.21 0.04
|
|---|
| 8017 | 21 6 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.00
|
|---|
| 8018 | 22 6 0.01 0.03 0.00 -0.01 -0.03 -0.00 0.07 0.10 0.01
|
|---|
| 8019 | 23 6 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.11 -0.01 -0.01
|
|---|
| 8020 | 24 1 -0.01 0.11 0.02 0.00 -0.03 -0.00 -0.00 -0.04 -0.01
|
|---|
| 8021 | 25 1 0.07 -0.01 0.02 -0.02 0.00 -0.00 0.00 -0.03 -0.01
|
|---|
| 8022 | 26 1 0.06 -0.05 -0.04 -0.02 0.01 0.01 0.01 -0.02 0.01
|
|---|
| 8023 | 27 1 0.28 0.11 -0.16 -0.06 -0.02 0.03 -0.20 -0.10 0.16
|
|---|
| 8024 | 28 1 -0.01 -0.20 0.03 0.00 0.05 -0.01 0.07 0.17 -0.05
|
|---|
| 8025 | 29 1 -0.19 -0.19 0.05 0.05 0.05 -0.01 0.08 0.12 0.05
|
|---|
| 8026 | 30 7 -0.04 0.02 0.01 0.01 -0.01 -0.00 0.06 -0.01 -0.00
|
|---|
| 8027 | 31 7 0.01 -0.03 -0.00 -0.00 0.02 0.00 -0.02 -0.16 -0.02
|
|---|
| 8028 | 32 8 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.02 -0.04 -0.01
|
|---|
| 8029 | 33 6 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.03 0.00
|
|---|
| 8030 | 34 6 -0.01 -0.03 -0.00 0.01 0.01 0.00 -0.03 -0.04 -0.00
|
|---|
| 8031 | 35 6 -0.02 0.02 0.00 0.00 -0.01 -0.00 -0.05 0.00 0.00
|
|---|
| 8032 | 36 6 0.01 0.00 -0.00 -0.00 0.00 0.00 0.03 0.01 -0.00
|
|---|
| 8033 | 37 1 0.15 0.11 0.00 -0.02 -0.01 0.00 0.29 0.20 0.00
|
|---|
| 8034 | 38 1 0.12 0.11 -0.00 -0.04 -0.03 0.00 -0.12 -0.27 -0.04
|
|---|
| 8035 | 39 1 -0.20 0.09 0.03 0.04 -0.02 -0.01 -0.48 0.16 0.06
|
|---|
| 8036 | 40 1 0.05 0.03 -0.00 -0.02 -0.01 -0.00 -0.15 -0.08 0.00
|
|---|
| 8037 | 41 1 0.02 -0.22 -0.03 -0.00 0.08 0.01 0.03 -0.44 -0.06
|
|---|
| 8038 | 73 74 75
|
|---|
| 8039 | A A A
|
|---|
| 8040 | Frequencies -- 1214.1562 1252.8398 1283.3552
|
|---|
| 8041 | Red. masses -- 2.2401 4.2166 2.5434
|
|---|
| 8042 | Frc consts -- 1.9456 3.8994 2.4681
|
|---|
| 8043 | IR Inten -- 145.3224 4.5773 113.3374
|
|---|
| 8044 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 8045 | 1 6 -0.01 0.01 -0.00 -0.01 0.03 0.02 0.01 -0.02 -0.00
|
|---|
| 8046 | 2 6 0.00 -0.01 -0.00 0.01 -0.00 0.02 -0.01 0.02 0.01
|
|---|
| 8047 | 3 6 0.01 -0.01 0.01 0.07 -0.10 -0.05 -0.06 0.03 -0.04
|
|---|
| 8048 | 4 6 0.00 -0.00 0.00 0.03 -0.01 0.03 -0.00 0.01 0.00
|
|---|
| 8049 | 5 6 -0.01 0.00 -0.00 -0.03 0.01 -0.01 0.01 0.01 0.02
|
|---|
| 8050 | 6 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00
|
|---|
| 8051 | 7 1 -0.04 0.02 -0.02 -0.17 0.10 -0.09 0.03 -0.02 0.01
|
|---|
| 8052 | 8 1 0.01 -0.02 -0.00 -0.11 0.27 0.07 -0.01 0.02 0.00
|
|---|
| 8053 | 9 1 0.01 -0.01 0.00 0.10 -0.01 0.04 0.11 -0.03 0.09
|
|---|
| 8054 | 10 1 -0.03 0.05 0.01 -0.04 0.03 -0.01 0.07 -0.10 -0.01
|
|---|
| 8055 | 11 1 -0.00 -0.00 -0.00 0.03 0.04 0.05 0.01 0.01 0.02
|
|---|
| 8056 | 12 7 0.00 0.01 -0.00 -0.18 -0.15 -0.02 0.00 -0.11 0.00
|
|---|
| 8057 | 13 7 -0.01 -0.00 -0.00 0.10 0.29 -0.02 0.09 0.10 -0.04
|
|---|
| 8058 | 14 8 0.00 -0.00 -0.00 0.03 0.05 0.00 0.01 0.03 0.00
|
|---|
| 8059 | 15 6 -0.02 0.00 0.00 0.02 0.01 0.02 -0.03 -0.03 0.01
|
|---|
| 8060 | 16 6 0.01 -0.00 -0.00 0.03 -0.00 -0.01 0.02 0.00 -0.01
|
|---|
| 8061 | 17 6 0.01 -0.00 0.00 -0.03 -0.13 0.04 -0.03 -0.04 0.04
|
|---|
| 8062 | 18 6 0.01 -0.00 -0.00 0.05 -0.18 -0.02 -0.07 0.02 0.01
|
|---|
| 8063 | 19 6 -0.01 0.01 0.00 -0.02 0.03 -0.01 0.03 -0.04 -0.01
|
|---|
| 8064 | 20 6 0.05 -0.03 -0.01 -0.03 -0.04 -0.00 0.08 -0.05 -0.01
|
|---|
| 8065 | 21 6 -0.13 -0.04 0.00 0.02 0.01 0.00 -0.00 0.00 0.00
|
|---|
| 8066 | 22 6 -0.01 0.21 0.03 -0.03 -0.01 0.00 0.03 -0.03 -0.01
|
|---|
| 8067 | 23 6 -0.04 0.08 0.01 -0.11 -0.03 0.00 0.18 0.08 -0.00
|
|---|
| 8068 | 24 1 0.00 -0.03 -0.00 0.02 -0.12 0.01 0.01 -0.02 0.00
|
|---|
| 8069 | 25 1 -0.02 0.01 -0.00 -0.03 0.03 -0.01 -0.05 0.05 0.00
|
|---|
| 8070 | 26 1 -0.02 0.01 0.01 -0.03 0.01 0.04 -0.05 0.04 0.03
|
|---|
| 8071 | 27 1 -0.02 0.00 -0.01 -0.33 -0.11 0.08 -0.03 -0.01 -0.04
|
|---|
| 8072 | 28 1 -0.02 0.01 0.01 -0.18 0.24 0.05 -0.09 0.02 0.04
|
|---|
| 8073 | 29 1 0.03 0.02 -0.03 0.22 0.27 -0.05 0.05 0.06 -0.05
|
|---|
| 8074 | 30 7 0.00 -0.00 -0.00 -0.02 0.05 0.01 -0.05 -0.02 0.00
|
|---|
| 8075 | 31 7 0.04 0.04 0.00 0.04 -0.01 -0.00 -0.07 0.07 0.01
|
|---|
| 8076 | 32 8 0.02 -0.05 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.00
|
|---|
| 8077 | 33 6 0.09 0.01 -0.01 0.02 -0.02 -0.00 -0.04 0.03 0.01
|
|---|
| 8078 | 34 6 -0.05 -0.07 -0.01 0.00 0.01 0.00 0.01 -0.01 -0.00
|
|---|
| 8079 | 35 6 0.02 0.01 0.00 0.03 0.03 0.00 -0.05 -0.06 -0.00
|
|---|
| 8080 | 36 6 -0.00 -0.10 -0.01 -0.02 -0.01 0.00 0.06 0.02 -0.00
|
|---|
| 8081 | 37 1 -0.38 -0.40 -0.02 0.06 0.07 0.00 -0.29 -0.26 -0.01
|
|---|
| 8082 | 38 1 0.02 -0.01 0.00 0.27 0.27 0.00 -0.52 -0.49 -0.00
|
|---|
| 8083 | 39 1 -0.03 0.03 0.01 0.21 -0.04 -0.02 -0.35 0.05 0.03
|
|---|
| 8084 | 40 1 0.49 0.32 0.00 0.09 0.03 -0.00 -0.08 -0.00 0.01
|
|---|
| 8085 | 41 1 0.02 -0.47 -0.06 -0.01 0.11 0.01 0.01 -0.03 -0.00
|
|---|
| 8086 | 76 77 78
|
|---|
| 8087 | A A A
|
|---|
| 8088 | Frequencies -- 1322.3991 1335.9487 1341.2422
|
|---|
| 8089 | Red. masses -- 3.1423 2.9979 2.6229
|
|---|
| 8090 | Frc consts -- 3.2376 3.1524 2.7800
|
|---|
| 8091 | IR Inten -- 206.0069 567.4983 14.9240
|
|---|
| 8092 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 8093 | 1 6 0.00 -0.02 -0.01 -0.00 -0.03 -0.03 -0.11 0.01 -0.09
|
|---|
| 8094 | 2 6 -0.01 0.01 -0.00 -0.03 0.03 -0.00 0.00 -0.05 -0.03
|
|---|
| 8095 | 3 6 -0.05 0.05 -0.00 -0.09 0.10 -0.01 0.06 0.17 0.17
|
|---|
| 8096 | 4 6 -0.02 0.01 -0.01 -0.03 0.01 -0.02 -0.06 -0.00 -0.05
|
|---|
| 8097 | 5 6 0.01 -0.00 0.01 0.02 -0.00 0.02 0.06 -0.12 -0.04
|
|---|
| 8098 | 6 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 0.04 0.05
|
|---|
| 8099 | 7 1 0.08 -0.05 0.04 0.16 -0.09 0.09 0.39 -0.17 0.25
|
|---|
| 8100 | 8 1 0.03 -0.08 -0.02 0.08 -0.19 -0.05 0.21 -0.42 -0.14
|
|---|
| 8101 | 9 1 0.03 -0.01 0.02 0.04 -0.02 0.04 -0.30 0.10 -0.24
|
|---|
| 8102 | 10 1 0.04 -0.04 0.00 0.06 -0.06 0.01 -0.21 0.34 0.08
|
|---|
| 8103 | 11 1 0.00 0.00 0.01 0.02 0.01 0.03 0.04 0.06 0.08
|
|---|
| 8104 | 12 7 0.06 -0.05 0.00 0.13 -0.13 0.01 0.00 -0.09 -0.01
|
|---|
| 8105 | 13 7 0.03 0.02 -0.01 0.08 0.07 -0.03 -0.04 0.04 0.02
|
|---|
| 8106 | 14 8 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.02 0.03 -0.00
|
|---|
| 8107 | 15 6 0.00 -0.00 0.00 -0.09 -0.04 0.01 0.03 0.03 0.00
|
|---|
| 8108 | 16 6 -0.00 0.00 -0.00 0.03 0.00 -0.01 -0.00 0.01 0.00
|
|---|
| 8109 | 17 6 -0.01 -0.01 0.00 -0.03 -0.04 0.03 0.01 -0.02 -0.01
|
|---|
| 8110 | 18 6 -0.09 0.04 0.01 -0.13 0.09 0.02 0.06 -0.05 -0.01
|
|---|
| 8111 | 19 6 0.00 -0.03 -0.00 -0.04 -0.01 0.00 -0.04 -0.00 -0.00
|
|---|
| 8112 | 20 6 -0.09 0.16 0.03 0.05 0.04 0.00 -0.01 -0.04 -0.00
|
|---|
| 8113 | 21 6 0.11 0.02 -0.01 -0.08 -0.02 0.00 0.01 0.01 -0.00
|
|---|
| 8114 | 22 6 -0.09 -0.07 -0.00 0.09 0.03 -0.00 -0.02 0.00 0.00
|
|---|
| 8115 | 23 6 -0.10 0.15 0.03 -0.09 -0.06 -0.00 0.02 -0.01 -0.00
|
|---|
| 8116 | 24 1 -0.00 -0.00 0.00 0.02 -0.01 -0.01 -0.01 -0.07 0.01
|
|---|
| 8117 | 25 1 0.01 -0.00 0.00 -0.11 0.06 -0.01 0.04 -0.06 -0.02
|
|---|
| 8118 | 26 1 0.01 -0.01 -0.00 -0.09 0.06 0.06 0.04 -0.06 0.00
|
|---|
| 8119 | 27 1 -0.01 -0.02 0.02 0.01 -0.00 -0.06 -0.05 -0.02 0.01
|
|---|
| 8120 | 28 1 -0.01 0.01 0.00 -0.03 0.04 0.03 -0.01 0.08 -0.01
|
|---|
| 8121 | 29 1 0.00 0.02 0.01 0.06 0.07 -0.06 0.05 0.06 0.02
|
|---|
| 8122 | 30 7 0.03 -0.05 -0.01 0.07 -0.04 -0.01 -0.03 0.02 0.00
|
|---|
| 8123 | 31 7 0.11 -0.09 -0.02 0.05 0.01 -0.00 -0.01 0.01 0.00
|
|---|
| 8124 | 32 8 -0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00
|
|---|
| 8125 | 33 6 -0.08 -0.14 -0.01 0.04 0.02 -0.00 0.00 0.01 0.00
|
|---|
| 8126 | 34 6 0.04 0.07 0.01 -0.04 0.04 0.01 0.01 -0.02 -0.00
|
|---|
| 8127 | 35 6 0.12 -0.02 -0.01 0.02 0.04 0.00 -0.02 -0.00 0.00
|
|---|
| 8128 | 36 6 -0.05 -0.06 -0.00 -0.08 -0.06 -0.00 0.03 0.02 0.00
|
|---|
| 8129 | 37 1 -0.16 -0.14 -0.01 0.39 0.32 0.01 -0.07 -0.06 -0.00
|
|---|
| 8130 | 38 1 0.01 -0.23 -0.05 0.06 0.04 -0.00 -0.00 0.02 0.00
|
|---|
| 8131 | 39 1 -0.24 0.12 0.03 0.37 -0.09 -0.04 -0.04 0.01 0.00
|
|---|
| 8132 | 40 1 0.59 0.37 0.00 -0.27 -0.22 -0.01 0.02 0.02 0.00
|
|---|
| 8133 | 41 1 0.00 0.34 0.04 0.03 -0.37 -0.05 -0.01 0.07 0.01
|
|---|
| 8134 | 79 80 81
|
|---|
| 8135 | A A A
|
|---|
| 8136 | Frequencies -- 1359.6523 1362.8869 1379.2632
|
|---|
| 8137 | Red. masses -- 2.4233 4.0178 3.1372
|
|---|
| 8138 | Frc consts -- 2.6394 4.3970 3.5163
|
|---|
| 8139 | IR Inten -- 8.2150 169.7541 47.3064
|
|---|
| 8140 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 8141 | 1 6 0.08 -0.04 0.04 -0.00 0.01 0.01 0.05 -0.03 0.02
|
|---|
| 8142 | 2 6 -0.10 0.16 0.02 -0.01 0.02 0.00 -0.02 0.04 0.00
|
|---|
| 8143 | 3 6 -0.03 -0.02 -0.03 0.07 -0.03 0.03 -0.10 0.02 -0.06
|
|---|
| 8144 | 4 6 0.14 -0.06 0.09 0.06 -0.03 0.03 -0.02 0.01 -0.01
|
|---|
| 8145 | 5 6 -0.05 0.08 0.01 -0.01 -0.01 -0.02 -0.01 0.06 0.04
|
|---|
| 8146 | 6 6 -0.05 -0.10 -0.13 -0.02 -0.02 -0.03 0.00 -0.01 -0.01
|
|---|
| 8147 | 7 1 0.19 -0.08 0.12 0.07 -0.01 0.05 -0.07 0.01 -0.07
|
|---|
| 8148 | 8 1 0.23 -0.47 -0.12 0.07 -0.13 -0.04 -0.03 0.02 0.01
|
|---|
| 8149 | 9 1 -0.42 0.13 -0.31 -0.25 0.09 -0.20 0.19 -0.07 0.14
|
|---|
| 8150 | 10 1 -0.11 0.19 0.03 -0.15 0.22 0.03 0.18 -0.27 -0.04
|
|---|
| 8151 | 11 1 0.12 0.23 0.31 0.04 0.10 0.12 -0.03 -0.08 -0.09
|
|---|
| 8152 | 12 7 0.01 -0.02 -0.01 -0.12 0.06 -0.01 0.19 -0.08 0.01
|
|---|
| 8153 | 13 7 -0.00 0.01 -0.00 -0.01 -0.02 0.00 -0.13 0.00 0.04
|
|---|
| 8154 | 14 8 0.00 0.00 -0.00 -0.00 0.01 0.00 0.02 0.01 -0.00
|
|---|
| 8155 | 15 6 -0.01 0.01 0.00 0.05 0.01 -0.01 0.03 0.12 0.01
|
|---|
| 8156 | 16 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.02 0.06 0.00
|
|---|
| 8157 | 17 6 -0.00 -0.00 0.00 0.00 0.02 -0.00 0.04 -0.02 -0.05
|
|---|
| 8158 | 18 6 0.01 -0.00 -0.00 0.05 -0.04 -0.01 0.14 -0.10 -0.02
|
|---|
| 8159 | 19 6 -0.02 -0.00 0.00 0.06 -0.01 -0.01 -0.15 0.03 0.01
|
|---|
| 8160 | 20 6 -0.01 0.00 0.00 0.01 -0.05 -0.01 -0.03 -0.06 -0.01
|
|---|
| 8161 | 21 6 0.01 0.01 -0.00 -0.03 -0.02 -0.00 0.01 0.00 -0.00
|
|---|
| 8162 | 22 6 -0.04 0.01 0.00 0.23 -0.07 -0.03 0.04 -0.02 -0.01
|
|---|
| 8163 | 23 6 0.01 -0.03 -0.00 -0.01 0.17 0.02 0.00 0.04 0.00
|
|---|
| 8164 | 24 1 -0.00 -0.03 -0.00 -0.00 0.03 0.01 -0.10 -0.41 0.02
|
|---|
| 8165 | 25 1 -0.00 -0.02 -0.01 0.05 0.01 0.02 0.15 -0.37 -0.16
|
|---|
| 8166 | 26 1 0.00 -0.02 0.01 0.04 0.01 -0.04 0.20 -0.38 0.08
|
|---|
| 8167 | 27 1 0.00 -0.00 -0.01 0.01 0.01 0.01 -0.08 -0.04 0.05
|
|---|
| 8168 | 28 1 0.01 0.01 -0.00 0.00 -0.05 0.00 -0.01 0.15 -0.04
|
|---|
| 8169 | 29 1 0.02 0.02 -0.01 -0.04 -0.04 0.01 0.08 0.10 0.07
|
|---|
| 8170 | 30 7 0.01 0.00 0.00 -0.07 -0.00 0.01 -0.07 0.03 0.01
|
|---|
| 8171 | 31 7 -0.00 -0.01 -0.00 0.00 0.06 0.01 0.00 0.03 0.00
|
|---|
| 8172 | 32 8 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.00 0.01 0.00
|
|---|
| 8173 | 33 6 0.01 0.01 0.00 -0.09 -0.08 -0.00 -0.02 -0.02 -0.00
|
|---|
| 8174 | 34 6 0.01 -0.04 -0.01 -0.06 0.22 0.03 -0.01 0.04 0.01
|
|---|
| 8175 | 35 6 -0.03 0.01 0.00 0.14 -0.07 -0.02 0.03 -0.02 -0.00
|
|---|
| 8176 | 36 6 0.03 0.02 0.00 -0.15 -0.12 -0.00 -0.02 -0.02 -0.00
|
|---|
| 8177 | 37 1 -0.05 -0.04 -0.00 0.20 0.15 0.00 -0.00 -0.00 -0.00
|
|---|
| 8178 | 38 1 0.03 0.04 0.00 -0.17 -0.16 -0.01 -0.02 0.01 0.00
|
|---|
| 8179 | 39 1 -0.00 0.00 0.00 -0.07 0.01 0.01 -0.04 0.01 0.00
|
|---|
| 8180 | 40 1 0.04 0.03 0.00 -0.17 -0.15 -0.00 -0.03 -0.02 -0.00
|
|---|
| 8181 | 41 1 -0.01 0.11 0.02 0.06 -0.55 -0.07 0.01 -0.09 -0.01
|
|---|
| 8182 | 82 83 84
|
|---|
| 8183 | A A A
|
|---|
| 8184 | Frequencies -- 1414.5374 1448.5504 1452.6123
|
|---|
| 8185 | Red. masses -- 1.5068 1.8474 1.5277
|
|---|
| 8186 | Frc consts -- 1.7763 2.2839 1.8992
|
|---|
| 8187 | IR Inten -- 40.1023 51.1946 224.3221
|
|---|
| 8188 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 8189 | 1 6 0.01 -0.01 0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00
|
|---|
| 8190 | 2 6 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00
|
|---|
| 8191 | 3 6 -0.02 0.01 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.00
|
|---|
| 8192 | 4 6 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00
|
|---|
| 8193 | 5 6 -0.01 0.02 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00
|
|---|
| 8194 | 6 6 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01
|
|---|
| 8195 | 7 1 -0.00 -0.01 -0.01 0.03 -0.02 0.02 -0.01 0.00 -0.01
|
|---|
| 8196 | 8 1 0.01 -0.02 -0.01 0.02 -0.02 -0.00 -0.00 -0.00 -0.00
|
|---|
| 8197 | 9 1 0.04 -0.02 0.02 0.02 -0.01 0.02 -0.00 -0.01 0.00
|
|---|
| 8198 | 10 1 0.05 -0.07 -0.01 0.01 -0.01 0.00 0.01 -0.02 -0.01
|
|---|
| 8199 | 11 1 -0.01 -0.02 -0.02 0.01 0.01 0.01 -0.01 -0.02 -0.02
|
|---|
| 8200 | 12 7 0.05 -0.04 -0.00 0.02 -0.01 -0.00 0.01 0.01 0.00
|
|---|
| 8201 | 13 7 -0.09 0.03 0.02 0.03 0.00 -0.01 0.03 -0.05 -0.01
|
|---|
| 8202 | 14 8 0.01 0.00 0.00 0.00 -0.03 -0.00 0.00 0.01 -0.00
|
|---|
| 8203 | 15 6 0.05 -0.00 -0.00 -0.06 -0.03 0.00 -0.07 0.09 0.01
|
|---|
| 8204 | 16 6 0.00 -0.13 -0.00 0.03 0.01 -0.00 0.02 -0.07 0.00
|
|---|
| 8205 | 17 6 0.05 -0.01 -0.03 -0.02 -0.01 0.01 -0.09 -0.03 0.06
|
|---|
| 8206 | 18 6 0.04 0.00 -0.00 0.00 0.02 0.00 0.07 -0.04 -0.01
|
|---|
| 8207 | 19 6 -0.03 0.01 0.00 -0.02 0.04 0.00 -0.04 0.00 0.00
|
|---|
| 8208 | 20 6 -0.01 -0.02 -0.00 0.02 -0.04 -0.00 -0.03 0.01 0.00
|
|---|
| 8209 | 21 6 0.00 -0.00 -0.00 -0.02 -0.02 -0.00 0.01 0.01 0.00
|
|---|
| 8210 | 22 6 0.01 0.00 -0.00 0.07 0.03 -0.00 0.00 -0.01 -0.00
|
|---|
| 8211 | 23 6 0.01 0.01 0.00 0.06 0.01 -0.01 -0.01 0.00 0.00
|
|---|
| 8212 | 24 1 0.12 0.49 -0.03 0.04 0.10 -0.02 0.03 0.09 -0.09
|
|---|
| 8213 | 25 1 -0.05 0.48 0.27 -0.23 -0.08 -0.11 -0.10 0.18 0.09
|
|---|
| 8214 | 26 1 -0.15 0.48 -0.22 -0.16 -0.08 0.19 -0.04 0.13 -0.07
|
|---|
| 8215 | 27 1 -0.18 -0.02 0.06 0.05 0.01 -0.05 0.49 0.06 -0.33
|
|---|
| 8216 | 28 1 -0.14 0.08 -0.00 0.07 0.01 -0.00 0.45 0.18 -0.04
|
|---|
| 8217 | 29 1 -0.03 -0.05 0.12 0.02 0.02 -0.06 0.23 0.33 -0.31
|
|---|
| 8218 | 30 7 -0.01 0.01 0.00 0.05 0.04 0.00 -0.03 0.00 0.00
|
|---|
| 8219 | 31 7 -0.01 0.00 0.00 -0.13 -0.07 -0.00 0.02 0.00 -0.00
|
|---|
| 8220 | 32 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00
|
|---|
| 8221 | 33 6 -0.01 -0.01 -0.00 -0.07 -0.03 0.00 0.00 0.00 0.00
|
|---|
| 8222 | 34 6 -0.00 0.01 0.00 -0.02 0.02 0.00 -0.00 -0.00 -0.00
|
|---|
| 8223 | 35 6 0.01 -0.01 -0.00 0.09 -0.06 -0.01 -0.00 0.00 0.00
|
|---|
| 8224 | 36 6 -0.00 0.00 0.00 -0.02 0.04 0.01 0.00 -0.00 -0.00
|
|---|
| 8225 | 37 1 -0.02 -0.01 0.00 -0.14 -0.05 0.00 -0.01 -0.01 -0.00
|
|---|
| 8226 | 38 1 0.04 0.07 0.01 0.40 0.64 0.05 -0.05 -0.09 -0.01
|
|---|
| 8227 | 39 1 -0.04 0.01 0.00 -0.35 0.12 0.04 0.01 -0.00 -0.00
|
|---|
| 8228 | 40 1 0.01 0.01 0.00 0.06 0.09 0.01 -0.01 -0.01 -0.00
|
|---|
| 8229 | 41 1 -0.00 -0.00 -0.00 -0.04 0.12 0.02 -0.00 0.00 0.00
|
|---|
| 8230 | 85 86 87
|
|---|
| 8231 | A A A
|
|---|
| 8232 | Frequencies -- 1468.5193 1483.8009 1490.9353
|
|---|
| 8233 | Red. masses -- 1.2931 1.1305 1.1850
|
|---|
| 8234 | Frc consts -- 1.6430 1.4665 1.5520
|
|---|
| 8235 | IR Inten -- 196.4630 10.9531 9.3795
|
|---|
| 8236 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 8237 | 1 6 0.00 -0.00 0.00 0.01 -0.00 0.00 0.03 -0.03 0.01
|
|---|
| 8238 | 2 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.02
|
|---|
| 8239 | 3 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.03
|
|---|
| 8240 | 4 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.02 -0.00
|
|---|
| 8241 | 5 6 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.01
|
|---|
| 8242 | 6 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.02 0.02
|
|---|
| 8243 | 7 1 -0.00 -0.00 -0.01 -0.02 0.01 -0.02 -0.08 0.01 -0.07
|
|---|
| 8244 | 8 1 0.01 -0.02 -0.01 -0.01 0.00 -0.00 0.00 -0.04 -0.03
|
|---|
| 8245 | 9 1 0.00 -0.00 -0.00 -0.02 0.00 -0.02 -0.04 -0.01 -0.05
|
|---|
| 8246 | 10 1 0.01 -0.02 -0.00 -0.00 -0.01 -0.00 0.03 -0.08 -0.04
|
|---|
| 8247 | 11 1 -0.00 -0.01 -0.01 -0.01 -0.01 -0.02 -0.05 -0.09 -0.12
|
|---|
| 8248 | 12 7 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00
|
|---|
| 8249 | 13 7 -0.04 0.02 0.01 -0.02 0.00 0.01 -0.03 0.01 0.01
|
|---|
| 8250 | 14 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00
|
|---|
| 8251 | 15 6 0.05 -0.04 -0.00 0.04 -0.06 0.00 0.03 -0.05 -0.02
|
|---|
| 8252 | 16 6 -0.05 0.02 0.01 0.00 0.03 0.02 -0.01 0.01 -0.05
|
|---|
| 8253 | 17 6 -0.02 -0.03 -0.00 0.02 -0.04 0.03 -0.00 -0.02 0.01
|
|---|
| 8254 | 18 6 -0.09 0.01 0.01 0.00 0.03 0.00 0.00 0.02 0.00
|
|---|
| 8255 | 19 6 0.03 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00
|
|---|
| 8256 | 20 6 0.03 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00
|
|---|
| 8257 | 21 6 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00
|
|---|
| 8258 | 22 6 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00
|
|---|
| 8259 | 23 6 0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00
|
|---|
| 8260 | 24 1 -0.12 -0.35 0.02 -0.06 0.07 -0.31 0.15 0.08 0.62
|
|---|
| 8261 | 25 1 0.48 0.16 0.21 -0.25 0.04 -0.05 0.28 -0.26 -0.09
|
|---|
| 8262 | 26 1 0.36 0.16 -0.39 0.14 -0.18 0.03 -0.42 0.17 0.21
|
|---|
| 8263 | 27 1 0.23 -0.00 -0.13 -0.21 0.18 -0.54 0.02 0.06 -0.23
|
|---|
| 8264 | 28 1 0.01 0.20 -0.01 0.07 0.56 -0.00 0.09 0.23 -0.01
|
|---|
| 8265 | 29 1 0.12 0.24 0.07 -0.12 -0.23 0.05 0.02 0.01 -0.03
|
|---|
| 8266 | 30 7 0.04 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00
|
|---|
| 8267 | 31 7 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
|
|---|
| 8268 | 32 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00
|
|---|
| 8269 | 33 6 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00
|
|---|
| 8270 | 34 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00
|
|---|
| 8271 | 35 6 0.02 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00
|
|---|
| 8272 | 36 6 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00
|
|---|
| 8273 | 37 1 -0.02 -0.00 0.00 0.01 0.01 -0.00 0.02 0.01 0.00
|
|---|
| 8274 | 38 1 0.10 0.16 0.01 -0.02 -0.03 -0.00 -0.01 -0.01 -0.00
|
|---|
| 8275 | 39 1 -0.07 0.02 0.01 0.02 -0.01 -0.00 0.02 -0.01 -0.00
|
|---|
| 8276 | 40 1 0.01 0.02 0.00 0.00 0.00 -0.00 0.02 0.01 -0.00
|
|---|
| 8277 | 41 1 -0.01 0.03 0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00
|
|---|
| 8278 | 88 89 90
|
|---|
| 8279 | A A A
|
|---|
| 8280 | Frequencies -- 1494.8298 1500.3595 1502.2399
|
|---|
| 8281 | Red. masses -- 1.8944 1.8830 1.4531
|
|---|
| 8282 | Frc consts -- 2.4941 2.4974 1.9321
|
|---|
| 8283 | IR Inten -- 13.3930 237.9498 13.3177
|
|---|
| 8284 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 8285 | 1 6 -0.08 0.08 -0.02 -0.01 0.02 -0.00 -0.01 0.01 0.00
|
|---|
| 8286 | 2 6 0.07 -0.03 0.05 0.01 -0.01 0.01 0.01 -0.00 0.01
|
|---|
| 8287 | 3 6 -0.05 -0.07 -0.10 -0.01 -0.02 -0.02 -0.00 -0.01 -0.01
|
|---|
| 8288 | 4 6 -0.05 0.08 0.02 -0.01 0.01 0.00 -0.01 0.01 0.00
|
|---|
| 8289 | 5 6 0.09 -0.07 0.03 0.02 -0.01 0.01 0.01 -0.01 0.01
|
|---|
| 8290 | 6 6 -0.04 -0.07 -0.09 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01
|
|---|
| 8291 | 7 1 0.25 -0.03 0.23 0.04 -0.00 0.04 0.03 -0.00 0.03
|
|---|
| 8292 | 8 1 -0.02 0.16 0.11 -0.01 0.04 0.02 -0.00 0.02 0.01
|
|---|
| 8293 | 9 1 0.14 0.02 0.16 0.02 0.01 0.03 0.02 0.00 0.02
|
|---|
| 8294 | 10 1 -0.09 0.27 0.13 -0.02 0.06 0.03 -0.01 0.03 0.02
|
|---|
| 8295 | 11 1 0.17 0.31 0.40 0.03 0.06 0.08 0.02 0.04 0.05
|
|---|
| 8296 | 12 7 0.04 0.02 0.01 0.00 0.01 0.00 -0.00 0.01 0.00
|
|---|
| 8297 | 13 7 -0.01 -0.01 0.01 -0.04 0.00 0.00 -0.05 0.01 0.00
|
|---|
| 8298 | 14 8 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00
|
|---|
| 8299 | 15 6 -0.01 0.02 -0.01 0.04 -0.04 -0.00 0.04 -0.06 -0.01
|
|---|
| 8300 | 16 6 -0.01 -0.01 -0.02 0.01 0.01 0.00 0.01 0.02 0.00
|
|---|
| 8301 | 17 6 0.01 -0.01 0.01 -0.01 -0.02 -0.03 -0.01 -0.03 -0.03
|
|---|
| 8302 | 18 6 0.01 -0.01 -0.00 0.01 0.02 -0.00 0.00 0.03 0.00
|
|---|
| 8303 | 19 6 -0.01 0.02 0.00 0.01 -0.01 -0.00 0.01 0.01 -0.00
|
|---|
| 8304 | 20 6 -0.01 0.00 0.00 0.03 -0.01 -0.00 -0.02 0.01 0.00
|
|---|
| 8305 | 21 6 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00
|
|---|
| 8306 | 22 6 0.00 -0.01 -0.00 -0.04 0.09 0.02 0.00 -0.06 -0.01
|
|---|
| 8307 | 23 6 -0.01 0.00 0.00 0.13 -0.04 -0.02 -0.08 0.04 0.01
|
|---|
| 8308 | 24 1 0.06 -0.04 0.31 0.02 0.13 -0.07 0.03 0.18 -0.05
|
|---|
| 8309 | 25 1 0.24 -0.08 0.02 -0.18 -0.04 -0.07 -0.22 -0.07 -0.10
|
|---|
| 8310 | 26 1 -0.14 0.15 0.00 -0.07 -0.09 0.11 -0.11 -0.11 0.16
|
|---|
| 8311 | 27 1 -0.12 0.08 -0.21 0.35 -0.07 0.05 0.45 -0.08 0.04
|
|---|
| 8312 | 28 1 0.08 0.19 -0.01 -0.20 0.07 0.01 -0.30 0.12 0.02
|
|---|
| 8313 | 29 1 -0.05 -0.13 -0.04 0.12 0.34 0.26 0.13 0.42 0.38
|
|---|
| 8314 | 30 7 -0.00 0.00 -0.00 -0.03 -0.00 0.00 0.01 -0.01 -0.00
|
|---|
| 8315 | 31 7 0.00 -0.00 -0.00 -0.04 0.03 0.01 0.03 -0.01 -0.00
|
|---|
| 8316 | 32 8 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00
|
|---|
| 8317 | 33 6 0.01 0.01 0.00 -0.08 -0.08 -0.00 0.06 0.04 0.00
|
|---|
| 8318 | 34 6 -0.00 0.00 0.00 0.07 0.00 -0.00 -0.03 0.02 0.00
|
|---|
| 8319 | 35 6 0.00 -0.00 -0.00 -0.03 0.06 0.01 -0.01 -0.03 -0.00
|
|---|
| 8320 | 36 6 0.01 0.00 -0.00 -0.09 -0.07 -0.00 0.06 0.03 -0.00
|
|---|
| 8321 | 37 1 -0.02 -0.02 -0.00 0.35 0.27 0.01 -0.20 -0.17 -0.01
|
|---|
| 8322 | 38 1 -0.00 -0.02 -0.00 -0.11 -0.05 0.01 0.04 -0.01 -0.01
|
|---|
| 8323 | 39 1 -0.01 0.00 0.00 0.26 -0.05 -0.03 -0.08 -0.01 0.01
|
|---|
| 8324 | 40 1 -0.02 -0.02 -0.00 0.30 0.22 0.00 -0.18 -0.15 -0.01
|
|---|
| 8325 | 41 1 -0.00 -0.01 -0.00 0.06 0.12 0.01 -0.02 -0.14 -0.02
|
|---|
| 8326 | 91 92 93
|
|---|
| 8327 | A A A
|
|---|
| 8328 | Frequencies -- 1523.3009 1534.0419 1535.4707
|
|---|
| 8329 | Red. masses -- 2.6231 2.0402 1.8838
|
|---|
| 8330 | Frc consts -- 3.5862 2.8287 2.6168
|
|---|
| 8331 | IR Inten -- 377.2092 142.5932 5.2103
|
|---|
| 8332 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 8333 | 1 6 -0.02 -0.00 -0.02 0.08 -0.01 0.07 -0.06 -0.00 -0.06
|
|---|
| 8334 | 2 6 -0.01 0.02 0.01 0.01 -0.07 -0.05 -0.02 0.07 0.03
|
|---|
| 8335 | 3 6 0.02 -0.02 0.01 -0.08 0.08 -0.02 0.07 -0.05 0.03
|
|---|
| 8336 | 4 6 -0.02 -0.00 -0.02 0.07 0.00 0.07 -0.04 -0.01 -0.05
|
|---|
| 8337 | 5 6 -0.01 0.02 0.01 0.03 -0.09 -0.05 -0.04 0.07 0.03
|
|---|
| 8338 | 6 6 0.01 -0.01 0.00 -0.05 0.06 0.00 0.05 -0.03 0.03
|
|---|
| 8339 | 7 1 0.08 -0.04 0.05 -0.28 0.12 -0.18 0.20 -0.10 0.11
|
|---|
| 8340 | 8 1 0.05 -0.08 -0.01 -0.17 0.25 0.02 0.15 -0.24 -0.04
|
|---|
| 8341 | 9 1 0.07 -0.04 0.05 -0.27 0.13 -0.16 0.18 -0.09 0.09
|
|---|
| 8342 | 10 1 0.05 -0.08 -0.01 -0.18 0.27 0.03 0.15 -0.24 -0.05
|
|---|
| 8343 | 11 1 0.02 -0.01 0.01 -0.08 0.03 -0.05 0.03 -0.08 -0.03
|
|---|
| 8344 | 12 7 0.00 -0.00 -0.00 0.03 -0.02 0.01 -0.03 0.02 -0.00
|
|---|
| 8345 | 13 7 -0.01 0.01 0.01 0.08 -0.05 -0.02 0.10 -0.06 -0.03
|
|---|
| 8346 | 14 8 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00
|
|---|
| 8347 | 15 6 0.01 -0.01 -0.00 -0.09 0.07 0.01 -0.09 0.10 0.01
|
|---|
| 8348 | 16 6 -0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.03 -0.01
|
|---|
| 8349 | 17 6 -0.01 0.00 0.01 0.02 -0.00 -0.01 0.02 -0.00 -0.01
|
|---|
| 8350 | 18 6 -0.02 -0.00 0.00 0.02 -0.02 -0.00 0.01 -0.05 -0.00
|
|---|
| 8351 | 19 6 0.00 0.02 0.00 -0.02 0.00 0.00 -0.01 0.02 0.00
|
|---|
| 8352 | 20 6 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.00
|
|---|
| 8353 | 21 6 0.05 0.02 -0.00 0.01 0.01 0.00 0.00 0.00 0.00
|
|---|
| 8354 | 22 6 -0.14 -0.03 0.01 -0.03 -0.00 0.00 -0.00 0.00 0.00
|
|---|
| 8355 | 23 6 0.08 0.10 0.01 0.02 0.02 0.00 0.01 0.00 -0.00
|
|---|
| 8356 | 24 1 -0.01 0.00 -0.02 0.00 -0.11 0.07 0.01 -0.10 0.08
|
|---|
| 8357 | 25 1 -0.01 0.01 0.00 0.11 0.03 0.05 0.10 0.00 0.03
|
|---|
| 8358 | 26 1 0.02 -0.01 -0.01 -0.00 0.09 -0.07 -0.02 0.07 -0.04
|
|---|
| 8359 | 27 1 -0.07 -0.01 0.03 0.05 0.04 -0.13 0.06 0.06 -0.18
|
|---|
| 8360 | 28 1 0.19 -0.08 -0.02 -0.36 0.18 0.05 -0.44 0.23 0.05
|
|---|
| 8361 | 29 1 0.04 -0.03 -0.21 -0.14 -0.07 0.41 -0.19 -0.10 0.51
|
|---|
| 8362 | 30 7 0.03 0.02 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00
|
|---|
| 8363 | 31 7 -0.06 -0.07 -0.00 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00
|
|---|
| 8364 | 32 8 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00
|
|---|
| 8365 | 33 6 0.05 -0.09 -0.02 0.00 -0.03 -0.00 -0.00 -0.00 -0.00
|
|---|
| 8366 | 34 6 0.04 0.20 0.02 0.01 0.05 0.01 0.00 0.00 0.00
|
|---|
| 8367 | 35 6 -0.16 -0.03 0.01 -0.03 -0.01 0.00 -0.00 0.00 0.00
|
|---|
| 8368 | 36 6 0.10 -0.02 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00
|
|---|
| 8369 | 37 1 -0.02 -0.14 -0.02 -0.01 -0.03 -0.00 0.01 0.00 -0.00
|
|---|
| 8370 | 38 1 0.19 0.26 0.02 0.07 0.10 0.01 -0.00 -0.01 -0.00
|
|---|
| 8371 | 39 1 0.39 -0.27 -0.06 0.07 -0.06 -0.01 0.02 -0.01 -0.00
|
|---|
| 8372 | 40 1 0.06 -0.11 -0.02 0.03 -0.01 -0.00 0.01 0.01 -0.00
|
|---|
| 8373 | 41 1 0.17 -0.56 -0.08 0.04 -0.12 -0.02 0.01 -0.00 -0.00
|
|---|
| 8374 | 94 95 96
|
|---|
| 8375 | A A A
|
|---|
| 8376 | Frequencies -- 1587.5459 1636.2525 1640.9730
|
|---|
| 8377 | Red. masses -- 6.1443 6.4338 6.0130
|
|---|
| 8378 | Frc consts -- 9.1238 10.1489 9.5400
|
|---|
| 8379 | IR Inten -- 363.8374 111.1944 9.9170
|
|---|
| 8380 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 8381 | 1 6 -0.03 0.01 -0.02 0.01 -0.04 -0.02 -0.14 -0.05 -0.18
|
|---|
| 8382 | 2 6 0.01 0.00 0.01 -0.03 0.08 0.03 0.01 0.15 0.13
|
|---|
| 8383 | 3 6 0.01 -0.01 -0.00 -0.01 -0.05 -0.05 -0.12 -0.17 -0.24
|
|---|
| 8384 | 4 6 0.01 -0.01 0.00 -0.00 0.03 0.02 0.15 0.03 0.18
|
|---|
| 8385 | 5 6 -0.02 0.02 -0.00 0.03 -0.08 -0.03 -0.03 -0.14 -0.14
|
|---|
| 8386 | 6 6 0.02 -0.00 0.02 0.01 0.07 0.06 0.12 0.19 0.27
|
|---|
| 8387 | 7 1 0.05 -0.02 0.03 -0.01 -0.04 -0.04 0.20 -0.20 0.05
|
|---|
| 8388 | 8 1 0.02 -0.02 0.01 0.07 -0.10 -0.01 0.19 -0.16 0.07
|
|---|
| 8389 | 9 1 0.00 -0.01 0.00 -0.02 0.04 0.01 -0.24 0.18 -0.09
|
|---|
| 8390 | 10 1 0.02 -0.05 -0.02 -0.07 0.08 0.00 -0.18 0.11 -0.09
|
|---|
| 8391 | 11 1 0.01 -0.03 -0.02 -0.06 -0.05 -0.09 -0.13 -0.27 -0.34
|
|---|
| 8392 | 12 7 -0.01 0.02 -0.00 0.01 -0.02 -0.00 0.04 0.01 0.01
|
|---|
| 8393 | 13 7 0.02 0.05 -0.02 -0.01 0.00 0.01 -0.03 0.00 0.01
|
|---|
| 8394 | 14 8 0.01 -0.03 -0.00 -0.02 -0.07 -0.00 -0.01 -0.02 -0.00
|
|---|
| 8395 | 15 6 -0.27 -0.37 0.01 0.02 0.01 -0.00 0.03 0.00 -0.00
|
|---|
| 8396 | 16 6 0.01 0.10 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00
|
|---|
| 8397 | 17 6 0.02 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00
|
|---|
| 8398 | 18 6 0.38 0.22 -0.01 -0.02 -0.03 -0.00 -0.01 -0.01 -0.00
|
|---|
| 8399 | 19 6 -0.08 0.04 0.01 0.04 0.13 0.00 0.01 0.03 0.00
|
|---|
| 8400 | 20 6 -0.06 0.05 0.01 0.01 0.03 0.00 0.00 0.00 -0.00
|
|---|
| 8401 | 21 6 0.02 0.07 0.01 -0.05 0.01 0.00 0.01 0.00 -0.00
|
|---|
| 8402 | 22 6 0.01 -0.02 -0.00 0.25 -0.14 -0.04 -0.07 0.03 0.01
|
|---|
| 8403 | 23 6 -0.00 0.02 0.00 -0.05 0.33 0.04 0.02 -0.07 -0.01
|
|---|
| 8404 | 24 1 -0.09 -0.43 0.00 0.00 0.02 -0.00 0.00 0.03 -0.00
|
|---|
| 8405 | 25 1 0.25 0.22 0.13 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00
|
|---|
| 8406 | 26 1 0.18 0.26 -0.22 -0.00 -0.01 0.01 -0.00 -0.01 0.01
|
|---|
| 8407 | 27 1 -0.06 -0.03 0.10 -0.01 -0.00 0.00 0.01 -0.01 0.01
|
|---|
| 8408 | 28 1 -0.13 -0.10 0.03 0.03 0.00 -0.01 0.04 0.00 -0.01
|
|---|
| 8409 | 29 1 0.05 0.02 -0.02 0.01 0.01 -0.02 0.03 0.03 -0.04
|
|---|
| 8410 | 30 7 -0.09 -0.03 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00
|
|---|
| 8411 | 31 7 0.02 -0.02 -0.00 -0.04 -0.08 -0.01 0.01 0.02 0.00
|
|---|
| 8412 | 32 8 0.01 -0.04 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00
|
|---|
| 8413 | 33 6 -0.02 -0.01 0.00 -0.12 0.09 0.02 0.04 -0.01 -0.00
|
|---|
| 8414 | 34 6 0.01 0.01 0.00 0.12 -0.25 -0.04 -0.03 0.05 0.01
|
|---|
| 8415 | 35 6 -0.01 0.00 0.00 -0.24 0.17 0.04 0.06 -0.04 -0.01
|
|---|
| 8416 | 36 6 0.01 -0.01 -0.00 0.06 -0.17 -0.03 -0.03 0.03 0.01
|
|---|
| 8417 | 37 1 0.01 -0.01 -0.00 0.19 -0.10 -0.03 -0.02 0.04 0.01
|
|---|
| 8418 | 38 1 -0.03 -0.08 -0.01 0.20 0.20 0.00 -0.06 -0.09 -0.00
|
|---|
| 8419 | 39 1 0.04 -0.02 -0.01 0.43 -0.08 -0.04 -0.10 0.03 0.01
|
|---|
| 8420 | 40 1 0.02 0.01 0.00 -0.05 0.16 0.02 -0.01 -0.05 -0.01
|
|---|
| 8421 | 41 1 0.01 -0.00 -0.00 0.03 0.34 0.04 -0.02 -0.07 -0.01
|
|---|
| 8422 | 97 98 99
|
|---|
| 8423 | A A A
|
|---|
| 8424 | Frequencies -- 1648.7044 1657.2084 1691.3586
|
|---|
| 8425 | Red. masses -- 5.8965 6.7953 9.6908
|
|---|
| 8426 | Frc consts -- 9.4435 10.9954 16.3335
|
|---|
| 8427 | IR Inten -- 165.4730 937.2329 404.5960
|
|---|
| 8428 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 8429 | 1 6 0.22 -0.14 0.11 0.07 -0.05 0.02 -0.02 0.03 0.00
|
|---|
| 8430 | 2 6 -0.18 0.23 0.01 -0.07 0.10 0.02 0.03 -0.08 -0.02
|
|---|
| 8431 | 3 6 0.13 -0.11 0.03 0.05 -0.07 -0.01 -0.03 0.10 0.03
|
|---|
| 8432 | 4 6 -0.22 0.13 -0.10 -0.07 0.06 -0.03 0.05 -0.05 0.01
|
|---|
| 8433 | 5 6 0.17 -0.22 -0.01 0.06 -0.09 -0.01 -0.04 0.07 0.02
|
|---|
| 8434 | 6 6 -0.10 0.10 -0.02 -0.03 0.05 0.01 0.01 -0.04 -0.02
|
|---|
| 8435 | 7 1 -0.24 0.02 -0.23 -0.07 -0.01 -0.07 0.01 0.02 0.03
|
|---|
| 8436 | 8 1 0.12 -0.32 -0.13 0.06 -0.14 -0.04 -0.03 0.09 -0.01
|
|---|
| 8437 | 9 1 0.26 -0.02 0.22 0.09 0.00 0.09 -0.07 -0.00 -0.08
|
|---|
| 8438 | 10 1 -0.11 0.29 0.12 -0.05 0.11 0.04 0.04 -0.08 -0.02
|
|---|
| 8439 | 11 1 -0.12 0.09 -0.04 -0.05 0.02 -0.04 0.03 -0.00 0.03
|
|---|
| 8440 | 12 7 -0.01 -0.01 -0.00 -0.01 0.02 0.00 -0.00 -0.09 -0.01
|
|---|
| 8441 | 13 7 0.00 0.01 0.00 0.00 0.00 -0.00 -0.03 0.01 0.02
|
|---|
| 8442 | 14 8 -0.02 -0.06 -0.00 0.01 0.04 0.00 -0.11 -0.31 -0.00
|
|---|
| 8443 | 15 6 -0.01 -0.02 -0.00 -0.02 -0.02 0.00 0.04 0.01 -0.00
|
|---|
| 8444 | 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00
|
|---|
| 8445 | 17 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00
|
|---|
| 8446 | 18 6 0.03 -0.02 -0.00 0.00 0.03 0.00 -0.01 -0.11 -0.01
|
|---|
| 8447 | 19 6 0.02 0.12 0.00 -0.03 -0.08 -0.00 0.19 0.57 0.01
|
|---|
| 8448 | 20 6 0.04 0.04 0.00 -0.13 -0.09 -0.00 0.17 0.18 0.01
|
|---|
| 8449 | 21 6 0.02 0.04 0.00 -0.02 -0.12 -0.01 -0.05 0.11 0.02
|
|---|
| 8450 | 22 6 -0.12 -0.01 0.01 0.27 0.12 -0.01 0.07 0.06 0.00
|
|---|
| 8451 | 23 6 0.06 -0.02 -0.01 -0.17 -0.20 -0.01 -0.08 -0.19 -0.02
|
|---|
| 8452 | 24 1 -0.00 -0.02 -0.00 -0.00 -0.01 0.00 0.01 0.04 -0.00
|
|---|
| 8453 | 25 1 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.00
|
|---|
| 8454 | 26 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01
|
|---|
| 8455 | 27 1 -0.02 -0.00 0.01 0.00 -0.00 0.01 -0.01 -0.01 0.00
|
|---|
| 8456 | 28 1 0.01 -0.00 -0.00 -0.02 -0.01 0.00 0.06 0.01 -0.01
|
|---|
| 8457 | 29 1 -0.00 -0.01 -0.01 0.00 -0.00 0.01 0.01 0.01 -0.04
|
|---|
| 8458 | 30 7 -0.04 -0.02 0.00 0.10 0.05 -0.00 -0.16 -0.09 0.00
|
|---|
| 8459 | 31 7 -0.01 0.00 0.00 0.07 0.07 0.00 0.02 0.01 -0.00
|
|---|
| 8460 | 32 8 0.00 -0.02 -0.00 -0.01 0.06 0.01 0.02 -0.07 -0.01
|
|---|
| 8461 | 33 6 0.10 0.04 -0.00 -0.26 -0.18 -0.00 -0.10 -0.09 -0.00
|
|---|
| 8462 | 34 6 -0.05 0.01 0.00 0.09 0.12 0.01 0.02 0.10 0.01
|
|---|
| 8463 | 35 6 0.10 -0.02 -0.01 -0.17 -0.03 0.01 -0.02 -0.05 -0.00
|
|---|
| 8464 | 36 6 -0.08 -0.02 0.00 0.22 0.17 0.00 0.08 0.12 0.01
|
|---|
| 8465 | 37 1 0.04 0.08 0.01 -0.26 -0.19 -0.00 -0.15 -0.05 0.01
|
|---|
| 8466 | 38 1 -0.05 -0.09 -0.00 -0.16 -0.21 -0.01 -0.17 -0.36 -0.03
|
|---|
| 8467 | 39 1 -0.12 0.06 0.02 0.13 -0.15 -0.03 -0.03 -0.05 -0.00
|
|---|
| 8468 | 40 1 -0.08 -0.10 -0.01 0.31 0.26 0.01 0.14 0.09 0.00
|
|---|
| 8469 | 41 1 -0.05 -0.03 -0.00 0.14 -0.08 -0.02 0.05 -0.07 -0.01
|
|---|
| 8470 | 100 101 102
|
|---|
| 8471 | A A A
|
|---|
| 8472 | Frequencies -- 1707.3405 1774.2099 3054.0643
|
|---|
| 8473 | Red. masses -- 8.4579 12.4354 1.0398
|
|---|
| 8474 | Frc consts -- 14.5262 23.0632 5.7145
|
|---|
| 8475 | IR Inten -- 102.3498 367.9527 23.0881
|
|---|
| 8476 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 8477 | 1 6 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00
|
|---|
| 8478 | 2 6 -0.01 0.03 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00
|
|---|
| 8479 | 3 6 0.01 -0.05 -0.02 0.00 -0.01 -0.00 0.00 -0.00 0.00
|
|---|
| 8480 | 4 6 -0.02 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00
|
|---|
| 8481 | 5 6 0.02 -0.03 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00
|
|---|
| 8482 | 6 6 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00
|
|---|
| 8483 | 7 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00
|
|---|
| 8484 | 8 1 0.01 -0.03 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00
|
|---|
| 8485 | 9 1 0.03 0.00 0.04 0.01 -0.00 0.01 -0.00 0.00 0.00
|
|---|
| 8486 | 10 1 -0.02 0.03 0.01 -0.00 0.00 0.00 0.00 0.00 0.00
|
|---|
| 8487 | 11 1 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00
|
|---|
| 8488 | 12 7 -0.00 0.04 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00
|
|---|
| 8489 | 13 7 -0.02 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00
|
|---|
| 8490 | 14 8 0.05 0.16 0.00 0.01 0.03 0.00 -0.00 0.00 0.00
|
|---|
| 8491 | 15 6 0.07 0.05 -0.00 0.02 0.02 0.00 0.00 0.00 -0.00
|
|---|
| 8492 | 16 6 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.05 -0.01
|
|---|
| 8493 | 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00
|
|---|
| 8494 | 18 6 0.02 -0.01 -0.00 -0.08 0.00 0.01 -0.00 -0.00 -0.00
|
|---|
| 8495 | 19 6 -0.08 -0.30 -0.01 0.00 -0.05 -0.00 0.00 -0.00 -0.00
|
|---|
| 8496 | 20 6 0.40 0.30 0.01 -0.21 -0.22 -0.01 0.00 -0.00 -0.00
|
|---|
| 8497 | 21 6 -0.10 0.17 0.03 -0.18 0.73 0.11 -0.00 0.00 0.00
|
|---|
| 8498 | 22 6 0.08 -0.01 -0.01 0.06 -0.05 -0.01 0.00 -0.00 -0.00
|
|---|
| 8499 | 23 6 -0.09 -0.07 -0.00 0.03 -0.03 -0.01 -0.00 -0.00 0.00
|
|---|
| 8500 | 24 1 0.00 0.03 -0.01 0.00 0.03 0.00 0.35 -0.06 -0.08
|
|---|
| 8501 | 25 1 -0.01 -0.03 -0.01 -0.01 -0.02 -0.01 -0.17 -0.31 0.65
|
|---|
| 8502 | 26 1 0.01 -0.04 0.01 -0.00 -0.02 0.02 -0.31 -0.22 -0.40
|
|---|
| 8503 | 27 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.02 0.01
|
|---|
| 8504 | 28 1 -0.02 -0.01 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.01
|
|---|
| 8505 | 29 1 0.01 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00
|
|---|
| 8506 | 30 7 -0.32 -0.17 0.00 0.19 0.10 -0.00 0.00 -0.00 -0.00
|
|---|
| 8507 | 31 7 -0.05 -0.09 -0.01 0.02 0.02 0.00 0.00 0.00 0.00
|
|---|
| 8508 | 32 8 0.04 -0.11 -0.02 0.12 -0.44 -0.07 0.00 -0.00 -0.00
|
|---|
| 8509 | 33 6 -0.07 -0.04 -0.00 -0.06 -0.02 0.00 0.00 -0.00 -0.00
|
|---|
| 8510 | 34 6 0.03 0.04 0.00 0.01 0.03 0.00 0.00 -0.00 -0.00
|
|---|
| 8511 | 35 6 -0.05 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00
|
|---|
| 8512 | 36 6 0.08 0.07 0.00 -0.01 0.01 0.00 0.00 0.00 0.00
|
|---|
| 8513 | 37 1 -0.12 -0.08 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00
|
|---|
| 8514 | 38 1 0.31 0.47 0.03 -0.11 -0.17 -0.01 -0.00 0.00 0.00
|
|---|
| 8515 | 39 1 0.02 -0.05 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00
|
|---|
| 8516 | 40 1 0.05 0.06 0.00 0.00 0.05 0.01 -0.00 0.00 0.00
|
|---|
| 8517 | 41 1 0.04 -0.02 -0.01 0.01 0.03 0.00 -0.00 -0.00 0.00
|
|---|
| 8518 | 103 104 105
|
|---|
| 8519 | A A A
|
|---|
| 8520 | Frequencies -- 3057.8211 3115.2424 3156.3864
|
|---|
| 8521 | Red. masses -- 1.0431 1.0997 1.0941
|
|---|
| 8522 | Frc consts -- 5.7463 6.2877 6.4224
|
|---|
| 8523 | IR Inten -- 92.0132 11.4272 14.9685
|
|---|
| 8524 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 8525 | 1 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00
|
|---|
| 8526 | 2 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00
|
|---|
| 8527 | 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00
|
|---|
| 8528 | 4 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00
|
|---|
| 8529 | 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00
|
|---|
| 8530 | 6 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00
|
|---|
| 8531 | 7 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00
|
|---|
| 8532 | 8 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00
|
|---|
| 8533 | 9 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00
|
|---|
| 8534 | 10 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00
|
|---|
| 8535 | 11 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00
|
|---|
| 8536 | 12 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00
|
|---|
| 8537 | 13 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00
|
|---|
| 8538 | 14 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00
|
|---|
| 8539 | 15 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00
|
|---|
| 8540 | 16 6 0.00 0.00 0.00 -0.01 -0.01 -0.09 0.00 -0.00 0.00
|
|---|
| 8541 | 17 6 0.02 0.01 -0.05 -0.00 -0.00 -0.00 -0.06 -0.02 -0.07
|
|---|
| 8542 | 18 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00
|
|---|
| 8543 | 19 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00
|
|---|
| 8544 | 20 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00
|
|---|
| 8545 | 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00
|
|---|
| 8546 | 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00
|
|---|
| 8547 | 23 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00
|
|---|
| 8548 | 24 1 0.01 -0.00 -0.00 -0.15 0.03 0.01 -0.02 0.01 0.01
|
|---|
| 8549 | 25 1 -0.00 -0.00 0.01 -0.15 -0.28 0.54 0.01 0.01 -0.02
|
|---|
| 8550 | 26 1 -0.01 -0.00 -0.01 0.44 0.31 0.53 -0.01 -0.01 -0.01
|
|---|
| 8551 | 27 1 -0.03 -0.33 -0.12 0.00 0.02 0.01 0.03 0.51 0.16
|
|---|
| 8552 | 28 1 0.13 0.02 0.85 0.00 0.00 0.02 0.07 0.01 0.47
|
|---|
| 8553 | 29 1 -0.30 0.17 -0.09 0.01 -0.00 0.00 0.58 -0.34 0.15
|
|---|
| 8554 | 30 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00
|
|---|
| 8555 | 31 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00
|
|---|
| 8556 | 32 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00
|
|---|
| 8557 | 33 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00
|
|---|
| 8558 | 34 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00
|
|---|
| 8559 | 35 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00
|
|---|
| 8560 | 36 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00
|
|---|
| 8561 | 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00
|
|---|
| 8562 | 38 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00
|
|---|
| 8563 | 39 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00
|
|---|
| 8564 | 40 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00
|
|---|
| 8565 | 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00
|
|---|
| 8566 | 106 107 108
|
|---|
| 8567 | A A A
|
|---|
| 8568 | Frequencies -- 3169.1501 3190.3963 3190.5111
|
|---|
| 8569 | Red. masses -- 1.1002 1.1050 1.0866
|
|---|
| 8570 | Frc consts -- 6.5104 6.6270 6.5171
|
|---|
| 8571 | IR Inten -- 2.7179 6.2688 6.9464
|
|---|
| 8572 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 8573 | 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00
|
|---|
| 8574 | 2 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00
|
|---|
| 8575 | 3 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00
|
|---|
| 8576 | 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00
|
|---|
| 8577 | 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00
|
|---|
| 8578 | 6 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00
|
|---|
| 8579 | 7 1 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00
|
|---|
| 8580 | 8 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00
|
|---|
| 8581 | 9 1 0.00 -0.00 -0.00 -0.00 0.02 0.02 0.00 -0.00 -0.00
|
|---|
| 8582 | 10 1 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00
|
|---|
| 8583 | 11 1 0.00 -0.00 0.00 0.02 -0.02 0.00 -0.00 0.00 -0.00
|
|---|
| 8584 | 12 7 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00
|
|---|
| 8585 | 13 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00
|
|---|
| 8586 | 14 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00
|
|---|
| 8587 | 15 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00
|
|---|
| 8588 | 16 6 -0.09 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00
|
|---|
| 8589 | 17 6 -0.00 0.00 -0.00 0.04 -0.08 -0.01 0.00 -0.00 -0.00
|
|---|
| 8590 | 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00
|
|---|
| 8591 | 19 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
|
|---|
| 8592 | 20 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00
|
|---|
| 8593 | 21 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00
|
|---|
| 8594 | 22 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00
|
|---|
| 8595 | 23 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00
|
|---|
| 8596 | 24 1 0.88 -0.18 -0.19 0.02 -0.00 -0.01 0.00 -0.00 -0.00
|
|---|
| 8597 | 25 1 0.03 0.08 -0.17 0.00 0.01 -0.02 0.00 0.00 -0.00
|
|---|
| 8598 | 26 1 0.18 0.14 0.24 0.00 0.00 0.00 -0.00 -0.00 -0.00
|
|---|
| 8599 | 27 1 -0.00 -0.01 -0.00 0.05 0.72 0.25 0.00 0.01 0.00
|
|---|
| 8600 | 28 1 0.00 0.00 0.01 0.01 -0.01 0.05 0.00 -0.00 0.00
|
|---|
| 8601 | 29 1 0.03 -0.02 0.01 -0.53 0.30 -0.16 -0.01 0.00 -0.00
|
|---|
| 8602 | 30 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00
|
|---|
| 8603 | 31 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00
|
|---|
| 8604 | 32 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00
|
|---|
| 8605 | 33 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.02 0.00
|
|---|
| 8606 | 34 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.04 0.01 -0.00
|
|---|
| 8607 | 35 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.06 -0.01
|
|---|
| 8608 | 36 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00
|
|---|
| 8609 | 37 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.18 -0.23 -0.04
|
|---|
| 8610 | 38 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00
|
|---|
| 8611 | 39 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.30 0.74 0.07
|
|---|
| 8612 | 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.17 -0.22 -0.04
|
|---|
| 8613 | 41 1 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.43 -0.07 0.02
|
|---|
| 8614 | 109 110 111
|
|---|
| 8615 | A A A
|
|---|
| 8616 | Frequencies -- 3192.1127 3198.7425 3200.5709
|
|---|
| 8617 | Red. masses -- 1.0860 1.0896 1.0897
|
|---|
| 8618 | Frc consts -- 6.5198 6.5685 6.5770
|
|---|
| 8619 | IR Inten -- 0.4598 8.3230 15.5435
|
|---|
| 8620 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 8621 | 1 6 0.00 -0.03 -0.02 -0.00 -0.00 -0.00 0.01 -0.05 -0.03
|
|---|
| 8622 | 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01
|
|---|
| 8623 | 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00
|
|---|
| 8624 | 4 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.02 0.02
|
|---|
| 8625 | 5 6 0.03 0.01 0.04 -0.00 -0.00 -0.00 -0.03 -0.01 -0.04
|
|---|
| 8626 | 6 6 -0.04 0.04 -0.01 0.00 -0.00 0.00 -0.01 0.01 0.00
|
|---|
| 8627 | 7 1 -0.05 0.40 0.27 -0.00 0.00 0.00 -0.07 0.56 0.38
|
|---|
| 8628 | 8 1 -0.06 -0.02 -0.07 -0.00 -0.00 -0.00 -0.09 -0.02 -0.11
|
|---|
| 8629 | 9 1 -0.02 0.15 0.11 0.00 -0.00 -0.00 0.03 -0.26 -0.18
|
|---|
| 8630 | 10 1 -0.35 -0.09 -0.42 0.00 0.00 0.00 0.40 0.11 0.48
|
|---|
| 8631 | 11 1 0.47 -0.42 0.12 -0.00 0.00 -0.00 0.08 -0.07 0.02
|
|---|
| 8632 | 12 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00
|
|---|
| 8633 | 13 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00
|
|---|
| 8634 | 14 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00
|
|---|
| 8635 | 15 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00
|
|---|
| 8636 | 16 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00
|
|---|
| 8637 | 17 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00
|
|---|
| 8638 | 18 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00
|
|---|
| 8639 | 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00
|
|---|
| 8640 | 20 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00
|
|---|
| 8641 | 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00
|
|---|
| 8642 | 22 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00
|
|---|
| 8643 | 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00
|
|---|
| 8644 | 24 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00
|
|---|
| 8645 | 25 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00
|
|---|
| 8646 | 26 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00
|
|---|
| 8647 | 27 1 -0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.00
|
|---|
| 8648 | 28 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00
|
|---|
| 8649 | 29 1 0.02 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00
|
|---|
| 8650 | 30 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00
|
|---|
| 8651 | 31 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00
|
|---|
| 8652 | 32 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00
|
|---|
| 8653 | 33 6 0.00 -0.00 -0.00 0.04 -0.06 -0.01 -0.00 0.00 0.00
|
|---|
| 8654 | 34 6 0.00 0.00 -0.00 -0.03 -0.00 0.00 0.00 0.00 -0.00
|
|---|
| 8655 | 35 6 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 0.00 0.00 0.00
|
|---|
| 8656 | 36 6 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00
|
|---|
| 8657 | 37 1 0.00 -0.00 -0.00 0.13 -0.17 -0.03 0.00 -0.00 -0.00
|
|---|
| 8658 | 38 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00
|
|---|
| 8659 | 39 1 0.00 0.00 0.00 0.15 0.36 0.03 -0.00 -0.00 -0.00
|
|---|
| 8660 | 40 1 -0.00 0.00 0.00 -0.51 0.64 0.12 0.00 -0.00 -0.00
|
|---|
| 8661 | 41 1 -0.00 -0.00 0.00 0.32 0.05 -0.02 -0.00 -0.00 0.00
|
|---|
| 8662 | 112 113 114
|
|---|
| 8663 | A A A
|
|---|
| 8664 | Frequencies -- 3210.4963 3210.5194 3216.7947
|
|---|
| 8665 | Red. masses -- 1.0936 1.0936 1.0973
|
|---|
| 8666 | Frc consts -- 6.6414 6.6413 6.6899
|
|---|
| 8667 | IR Inten -- 35.9202 27.5865 38.9809
|
|---|
| 8668 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 8669 | 1 6 -0.00 0.03 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00
|
|---|
| 8670 | 2 6 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00
|
|---|
| 8671 | 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00
|
|---|
| 8672 | 4 6 -0.00 0.04 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00
|
|---|
| 8673 | 5 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00
|
|---|
| 8674 | 6 6 -0.04 0.04 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00
|
|---|
| 8675 | 7 1 0.04 -0.37 -0.26 0.00 -0.01 -0.01 -0.00 0.00 0.00
|
|---|
| 8676 | 8 1 0.11 0.03 0.13 0.00 0.00 0.00 0.00 0.00 0.00
|
|---|
| 8677 | 9 1 0.06 -0.45 -0.32 0.00 -0.01 -0.01 -0.00 0.01 0.01
|
|---|
| 8678 | 10 1 0.08 0.03 0.10 0.00 0.00 0.00 0.00 0.00 0.00
|
|---|
| 8679 | 11 1 0.48 -0.43 0.13 0.01 -0.01 0.00 0.00 -0.00 0.00
|
|---|
| 8680 | 12 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00
|
|---|
| 8681 | 13 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00
|
|---|
| 8682 | 14 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00
|
|---|
| 8683 | 15 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00
|
|---|
| 8684 | 16 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00
|
|---|
| 8685 | 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00
|
|---|
| 8686 | 18 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00
|
|---|
| 8687 | 19 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00
|
|---|
| 8688 | 20 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00
|
|---|
| 8689 | 21 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00
|
|---|
| 8690 | 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00
|
|---|
| 8691 | 23 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00
|
|---|
| 8692 | 24 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00
|
|---|
| 8693 | 25 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00
|
|---|
| 8694 | 26 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00
|
|---|
| 8695 | 27 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00
|
|---|
| 8696 | 28 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00
|
|---|
| 8697 | 29 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00
|
|---|
| 8698 | 30 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00
|
|---|
| 8699 | 31 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00
|
|---|
| 8700 | 32 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00
|
|---|
| 8701 | 33 6 -0.00 0.00 0.00 0.02 -0.02 -0.00 -0.02 0.03 0.00
|
|---|
| 8702 | 34 6 -0.00 -0.00 0.00 0.04 0.01 -0.00 -0.06 -0.01 0.00
|
|---|
| 8703 | 35 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.04 -0.00
|
|---|
| 8704 | 36 6 -0.00 0.00 0.00 0.04 -0.05 -0.01 0.03 -0.03 -0.01
|
|---|
| 8705 | 37 1 0.01 -0.01 -0.00 -0.47 0.61 0.11 -0.31 0.39 0.07
|
|---|
| 8706 | 38 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00
|
|---|
| 8707 | 39 1 -0.00 -0.00 -0.00 0.05 0.12 0.01 0.16 0.40 0.04
|
|---|
| 8708 | 40 1 0.01 -0.01 -0.00 -0.21 0.26 0.05 0.20 -0.26 -0.05
|
|---|
| 8709 | 41 1 0.01 0.00 -0.00 -0.50 -0.09 0.03 0.65 0.11 -0.04
|
|---|
| 8710 | 115 116 117
|
|---|
| 8711 | A A A
|
|---|
| 8712 | Frequencies -- 3218.1280 3232.0898 3346.8242
|
|---|
| 8713 | Red. masses -- 1.0966 1.0945 1.0872
|
|---|
| 8714 | Frc consts -- 6.6911 6.7363 7.1751
|
|---|
| 8715 | IR Inten -- 12.6810 4.0830 661.8247
|
|---|
| 8716 | Atom AN X Y Z X Y Z X Y Z
|
|---|
| 8717 | 1 6 -0.00 0.01 0.01 0.00 -0.02 -0.01 -0.00 0.00 0.00
|
|---|
| 8718 | 2 6 -0.01 -0.00 -0.01 -0.05 -0.01 -0.06 -0.00 -0.00 -0.00
|
|---|
| 8719 | 3 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00
|
|---|
| 8720 | 4 6 0.01 -0.05 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00
|
|---|
| 8721 | 5 6 -0.03 -0.01 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00
|
|---|
| 8722 | 6 6 -0.02 0.02 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00
|
|---|
| 8723 | 7 1 0.01 -0.14 -0.10 -0.03 0.21 0.14 0.00 -0.00 -0.00
|
|---|
| 8724 | 8 1 0.08 0.02 0.10 0.60 0.15 0.73 0.00 0.00 0.00
|
|---|
| 8725 | 9 1 -0.09 0.60 0.42 0.00 -0.03 -0.02 -0.00 0.00 0.00
|
|---|
| 8726 | 10 1 0.32 0.09 0.39 -0.03 -0.01 -0.04 0.00 0.00 0.00
|
|---|
| 8727 | 11 1 0.27 -0.24 0.07 -0.07 0.06 -0.02 0.00 -0.00 0.00
|
|---|
| 8728 | 12 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00
|
|---|
| 8729 | 13 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00
|
|---|
| 8730 | 14 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00
|
|---|
| 8731 | 15 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00
|
|---|
| 8732 | 16 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00
|
|---|
| 8733 | 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00
|
|---|
| 8734 | 18 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00
|
|---|
| 8735 | 19 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00
|
|---|
| 8736 | 20 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00
|
|---|
| 8737 | 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00
|
|---|
| 8738 | 22 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00
|
|---|
| 8739 | 23 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00
|
|---|
| 8740 | 24 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00
|
|---|
| 8741 | 25 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00
|
|---|
| 8742 | 26 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00
|
|---|
| 8743 | 27 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00
|
|---|
| 8744 | 28 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00
|
|---|
| 8745 | 29 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00
|
|---|
| 8746 | 30 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00
|
|---|
| 8747 | 31 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.04 0.01
|
|---|
| 8748 | 32 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00
|
|---|
| 8749 | 33 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00
|
|---|
| 8750 | 34 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00
|
|---|
| 8751 | 35 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00
|
|---|
| 8752 | 36 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00
|
|---|
| 8753 | 37 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00
|
|---|
| 8754 | 38 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.79 -0.60 -0.08
|
|---|
| 8755 | 39 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00
|
|---|
| 8756 | 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00
|
|---|
| 8757 | 41 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00
|
|---|
| 8758 |
|
|---|
| 8759 | -------------------
|
|---|
| 8760 | - Thermochemistry -
|
|---|
| 8761 | -------------------
|
|---|
| 8762 | Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
|
|---|
| 8763 | Atom 1 has atomic number 6 and mass 12.00000
|
|---|
| 8764 | Atom 2 has atomic number 6 and mass 12.00000
|
|---|
| 8765 | Atom 3 has atomic number 6 and mass 12.00000
|
|---|
| 8766 | Atom 4 has atomic number 6 and mass 12.00000
|
|---|
| 8767 | Atom 5 has atomic number 6 and mass 12.00000
|
|---|
| 8768 | Atom 6 has atomic number 6 and mass 12.00000
|
|---|
| 8769 | Atom 7 has atomic number 1 and mass 1.00783
|
|---|
| 8770 | Atom 8 has atomic number 1 and mass 1.00783
|
|---|
| 8771 | Atom 9 has atomic number 1 and mass 1.00783
|
|---|
| 8772 | Atom 10 has atomic number 1 and mass 1.00783
|
|---|
| 8773 | Atom 11 has atomic number 1 and mass 1.00783
|
|---|
| 8774 | Atom 12 has atomic number 7 and mass 14.00307
|
|---|
| 8775 | Atom 13 has atomic number 7 and mass 14.00307
|
|---|
| 8776 | Atom 14 has atomic number 8 and mass 15.99491
|
|---|
| 8777 | Atom 15 has atomic number 6 and mass 12.00000
|
|---|
| 8778 | Atom 16 has atomic number 6 and mass 12.00000
|
|---|
| 8779 | Atom 17 has atomic number 6 and mass 12.00000
|
|---|
| 8780 | Atom 18 has atomic number 6 and mass 12.00000
|
|---|
| 8781 | Atom 19 has atomic number 6 and mass 12.00000
|
|---|
| 8782 | Atom 20 has atomic number 6 and mass 12.00000
|
|---|
| 8783 | Atom 21 has atomic number 6 and mass 12.00000
|
|---|
| 8784 | Atom 22 has atomic number 6 and mass 12.00000
|
|---|
| 8785 | Atom 23 has atomic number 6 and mass 12.00000
|
|---|
| 8786 | Atom 24 has atomic number 1 and mass 1.00783
|
|---|
| 8787 | Atom 25 has atomic number 1 and mass 1.00783
|
|---|
| 8788 | Atom 26 has atomic number 1 and mass 1.00783
|
|---|
| 8789 | Atom 27 has atomic number 1 and mass 1.00783
|
|---|
| 8790 | Atom 28 has atomic number 1 and mass 1.00783
|
|---|
| 8791 | Atom 29 has atomic number 1 and mass 1.00783
|
|---|
| 8792 | Atom 30 has atomic number 7 and mass 14.00307
|
|---|
| 8793 | Atom 31 has atomic number 7 and mass 14.00307
|
|---|
| 8794 | Atom 32 has atomic number 8 and mass 15.99491
|
|---|
| 8795 | Atom 33 has atomic number 6 and mass 12.00000
|
|---|
| 8796 | Atom 34 has atomic number 6 and mass 12.00000
|
|---|
| 8797 | Atom 35 has atomic number 6 and mass 12.00000
|
|---|
| 8798 | Atom 36 has atomic number 6 and mass 12.00000
|
|---|
| 8799 | Atom 37 has atomic number 1 and mass 1.00783
|
|---|
| 8800 | Atom 38 has atomic number 1 and mass 1.00783
|
|---|
| 8801 | Atom 39 has atomic number 1 and mass 1.00783
|
|---|
| 8802 | Atom 40 has atomic number 1 and mass 1.00783
|
|---|
| 8803 | Atom 41 has atomic number 1 and mass 1.00783
|
|---|
| 8804 | Molecular mass: 332.12733 amu.
|
|---|
| 8805 | Principal axes and moments of inertia in atomic units:
|
|---|
| 8806 | 1 2 3
|
|---|
| 8807 | Eigenvalues -- 4073.07342********************
|
|---|
| 8808 | X 0.99995 0.01015 0.00034
|
|---|
| 8809 | Y -0.01015 0.99995 -0.00115
|
|---|
| 8810 | Z -0.00035 0.00115 1.00000
|
|---|
| 8811 | This molecule is an asymmetric top.
|
|---|
| 8812 | Rotational symmetry number 1.
|
|---|
| 8813 | Warning -- assumption of classical behavior for rotation
|
|---|
| 8814 | may cause significant error
|
|---|
| 8815 | Rotational temperatures (Kelvin) 0.02126 0.00546 0.00448
|
|---|
| 8816 | Rotational constants (GHZ): 0.44309 0.11384 0.09333
|
|---|
| 8817 | Zero-point vibrational energy 839439.2 (Joules/Mol)
|
|---|
| 8818 | 200.63077 (Kcal/Mol)
|
|---|
| 8819 | Warning -- explicit consideration of 32 degrees of freedom as
|
|---|
| 8820 | vibrations may cause significant error
|
|---|
| 8821 | Vibrational temperatures: 33.04 41.93 70.96 76.76 85.51
|
|---|
| 8822 | (Kelvin) 138.83 152.47 200.46 210.44 232.30
|
|---|
| 8823 | 251.38 273.84 284.69 293.39 372.64
|
|---|
| 8824 | 382.63 403.80 407.16 442.65 470.44
|
|---|
| 8825 | 539.70 587.81 605.69 610.84 648.69
|
|---|
| 8826 | 707.30 744.55 755.11 799.26 838.54
|
|---|
| 8827 | 841.31 880.90 903.05 915.48 926.27
|
|---|
| 8828 | 951.09 985.11 1004.05 1014.25 1026.07
|
|---|
| 8829 | 1052.94 1075.93 1105.98 1116.05 1133.20
|
|---|
| 8830 | 1166.85 1226.21 1246.53 1259.38 1287.50
|
|---|
| 8831 | 1326.53 1349.88 1384.23 1410.17 1427.00
|
|---|
| 8832 | 1430.09 1446.68 1461.84 1498.06 1500.64
|
|---|
| 8833 | 1520.43 1535.83 1554.68 1588.91 1610.12
|
|---|
| 8834 | 1617.60 1668.12 1682.12 1701.65 1705.39
|
|---|
| 8835 | 1724.97 1745.36 1746.90 1802.55 1846.46
|
|---|
| 8836 | 1902.64 1922.13 1929.75 1956.23 1960.89
|
|---|
| 8837 | 1984.45 2035.20 2084.14 2089.98 2112.87
|
|---|
| 8838 | 2134.86 2145.12 2150.72 2158.68 2161.39
|
|---|
| 8839 | 2191.69 2207.14 2209.20 2284.12 2354.20
|
|---|
| 8840 | 2360.99 2372.11 2384.35 2433.48 2456.48
|
|---|
| 8841 | 2552.69 4394.11 4399.52 4482.13 4541.33
|
|---|
| 8842 | 4559.69 4590.26 4590.43 4592.73 4602.27
|
|---|
| 8843 | 4604.90 4619.18 4619.22 4628.24 4630.16
|
|---|
| 8844 | 4650.25 4815.33
|
|---|
| 8845 |
|
|---|
| 8846 | Zero-point correction= 0.319725 (Hartree/Particle)
|
|---|
| 8847 | Thermal correction to Energy= 0.340529
|
|---|
| 8848 | Thermal correction to Enthalpy= 0.341473
|
|---|
| 8849 | Thermal correction to Gibbs Free Energy= 0.268765
|
|---|
| 8850 | Sum of electronic and zero-point Energies= -1102.824321
|
|---|
| 8851 | Sum of electronic and thermal Energies= -1102.803517
|
|---|
| 8852 | Sum of electronic and thermal Enthalpies= -1102.802573
|
|---|
| 8853 | Sum of electronic and thermal Free Energies= -1102.875281
|
|---|
| 8854 |
|
|---|
| 8855 | E (Thermal) CV S
|
|---|
| 8856 | KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
|
|---|
| 8857 | Total 213.685 81.109 153.026
|
|---|
| 8858 | Electronic 0.000 0.000 0.000
|
|---|
| 8859 | Translational 0.889 2.981 43.296
|
|---|
| 8860 | Rotational 0.889 2.981 35.478
|
|---|
| 8861 | Vibrational 211.908 75.148 74.252
|
|---|
| 8862 | Vibration 1 0.593 1.985 6.360
|
|---|
| 8863 | Vibration 2 0.593 1.984 5.887
|
|---|
| 8864 | Vibration 3 0.595 1.978 4.844
|
|---|
| 8865 | Vibration 4 0.596 1.976 4.689
|
|---|
| 8866 | Vibration 5 0.597 1.974 4.476
|
|---|
| 8867 | Vibration 6 0.603 1.952 3.524
|
|---|
| 8868 | Vibration 7 0.605 1.944 3.341
|
|---|
| 8869 | Vibration 8 0.615 1.914 2.813
|
|---|
| 8870 | Vibration 9 0.617 1.907 2.720
|
|---|
| 8871 | Vibration 10 0.622 1.890 2.533
|
|---|
| 8872 | Vibration 11 0.627 1.874 2.384
|
|---|
| 8873 | Vibration 12 0.634 1.853 2.225
|
|---|
| 8874 | Vibration 13 0.637 1.843 2.153
|
|---|
| 8875 | Vibration 14 0.640 1.834 2.097
|
|---|
| 8876 | Vibration 15 0.668 1.748 1.669
|
|---|
| 8877 | Vibration 16 0.672 1.736 1.622
|
|---|
| 8878 | Vibration 17 0.680 1.709 1.530
|
|---|
| 8879 | Vibration 18 0.682 1.705 1.516
|
|---|
| 8880 | Vibration 19 0.698 1.659 1.375
|
|---|
| 8881 | Vibration 20 0.711 1.622 1.275
|
|---|
| 8882 | Vibration 21 0.746 1.523 1.059
|
|---|
| 8883 | Vibration 22 0.773 1.452 0.932
|
|---|
| 8884 | Vibration 23 0.783 1.425 0.889
|
|---|
| 8885 | Vibration 24 0.787 1.417 0.877
|
|---|
| 8886 | Vibration 25 0.810 1.359 0.793
|
|---|
| 8887 | Vibration 26 0.847 1.269 0.679
|
|---|
| 8888 | Vibration 27 0.872 1.211 0.616
|
|---|
| 8889 | Vibration 28 0.880 1.195 0.599
|
|---|
| 8890 | Vibration 29 0.911 1.128 0.533
|
|---|
| 8891 | Vibration 30 0.940 1.068 0.480
|
|---|
| 8892 | Vibration 31 0.942 1.064 0.477
|
|---|
| 8893 | Vibration 32 0.971 1.006 0.429
|
|---|
| 8894 | Q Log10(Q) Ln(Q)
|
|---|
| 8895 | Total Bot 0.238085-123 -123.623268 -284.653094
|
|---|
| 8896 | Total V=0 0.275381D+24 23.439934 53.972443
|
|---|
| 8897 | Vib (Bot) 0.791165-139 -139.101733 -320.293576
|
|---|
| 8898 | Vib (Bot) 1 0.901852D+01 0.955135 2.199280
|
|---|
| 8899 | Vib (Bot) 2 0.710435D+01 0.851524 1.960708
|
|---|
| 8900 | Vib (Bot) 3 0.419162D+01 0.622382 1.433088
|
|---|
| 8901 | Vib (Bot) 4 0.387372D+01 0.588128 1.354215
|
|---|
| 8902 | Vib (Bot) 5 0.347479D+01 0.540929 1.245534
|
|---|
| 8903 | Vib (Bot) 6 0.212827D+01 0.328028 0.755311
|
|---|
| 8904 | Vib (Bot) 7 0.193435D+01 0.286536 0.659773
|
|---|
| 8905 | Vib (Bot) 8 0.145966D+01 0.164252 0.378204
|
|---|
| 8906 | Vib (Bot) 9 0.138781D+01 0.142329 0.327725
|
|---|
| 8907 | Vib (Bot) 10 0.125157D+01 0.097454 0.224397
|
|---|
| 8908 | Vib (Bot) 11 0.115166D+01 0.061323 0.141202
|
|---|
| 8909 | Vib (Bot) 12 0.105142D+01 0.021775 0.050138
|
|---|
| 8910 | Vib (Bot) 13 0.100854D+01 0.003692 0.008501
|
|---|
| 8911 | Vib (Bot) 14 0.976341D+00 -0.010398 -0.023943
|
|---|
| 8912 | Vib (Bot) 15 0.750300D+00 -0.124765 -0.287282
|
|---|
| 8913 | Vib (Bot) 16 0.728200D+00 -0.137750 -0.317180
|
|---|
| 8914 | Vib (Bot) 17 0.684814D+00 -0.164427 -0.378608
|
|---|
| 8915 | Vib (Bot) 18 0.678317D+00 -0.168567 -0.388141
|
|---|
| 8916 | Vib (Bot) 19 0.615459D+00 -0.210801 -0.485387
|
|---|
| 8917 | Vib (Bot) 20 0.572510D+00 -0.242217 -0.557725
|
|---|
| 8918 | Vib (Bot) 21 0.483650D+00 -0.315469 -0.726394
|
|---|
| 8919 | Vib (Bot) 22 0.433518D+00 -0.362993 -0.835822
|
|---|
| 8920 | Vib (Bot) 23 0.416790D+00 -0.380083 -0.875174
|
|---|
| 8921 | Vib (Bot) 24 0.412136D+00 -0.384959 -0.886401
|
|---|
| 8922 | Vib (Bot) 25 0.380085D+00 -0.420119 -0.967361
|
|---|
| 8923 | Vib (Bot) 26 0.336810D+00 -0.472615 -1.088237
|
|---|
| 8924 | Vib (Bot) 27 0.312635D+00 -0.504963 -1.162720
|
|---|
| 8925 | Vib (Bot) 28 0.306192D+00 -0.514007 -1.183544
|
|---|
| 8926 | Vib (Bot) 29 0.281005D+00 -0.551286 -1.269383
|
|---|
| 8927 | Vib (Bot) 30 0.260719D+00 -0.583827 -1.344311
|
|---|
| 8928 | Vib (Bot) 31 0.259362D+00 -0.586094 -1.349530
|
|---|
| 8929 | Vib (Bot) 32 0.240807D+00 -0.618331 -1.423761
|
|---|
| 8930 | Vib (V=0) 0.915102D+08 7.961469 18.331961
|
|---|
| 8931 | Vib (V=0) 1 0.953237D+01 0.979201 2.254693
|
|---|
| 8932 | Vib (V=0) 2 0.762193D+01 0.882065 2.031029
|
|---|
| 8933 | Vib (V=0) 3 0.472134D+01 0.674065 1.552093
|
|---|
| 8934 | Vib (V=0) 4 0.440585D+01 0.644030 1.482934
|
|---|
| 8935 | Vib (V=0) 5 0.401058D+01 0.603207 1.388936
|
|---|
| 8936 | Vib (V=0) 6 0.268622D+01 0.429141 0.988134
|
|---|
| 8937 | Vib (V=0) 7 0.249793D+01 0.397580 0.915462
|
|---|
| 8938 | Vib (V=0) 8 0.204292D+01 0.310252 0.714381
|
|---|
| 8939 | Vib (V=0) 9 0.197513D+01 0.295596 0.680634
|
|---|
| 8940 | Vib (V=0) 10 0.184775D+01 0.266642 0.613967
|
|---|
| 8941 | Vib (V=0) 11 0.175551D+01 0.244404 0.562761
|
|---|
| 8942 | Vib (V=0) 12 0.166425D+01 0.221218 0.509374
|
|---|
| 8943 | Vib (V=0) 13 0.162568D+01 0.211034 0.485924
|
|---|
| 8944 | Vib (V=0) 14 0.159692D+01 0.203284 0.468079
|
|---|
| 8945 | Vib (V=0) 15 0.140164D+01 0.146636 0.337641
|
|---|
| 8946 | Vib (V=0) 16 0.138333D+01 0.140926 0.324495
|
|---|
| 8947 | Vib (V=0) 17 0.134792D+01 0.129664 0.298563
|
|---|
| 8948 | Vib (V=0) 18 0.134268D+01 0.127973 0.294670
|
|---|
| 8949 | Vib (V=0) 19 0.129296D+01 0.111586 0.256936
|
|---|
| 8950 | Vib (V=0) 20 0.126011D+01 0.100409 0.231199
|
|---|
| 8951 | Vib (V=0) 21 0.119564D+01 0.077601 0.178683
|
|---|
| 8952 | Vib (V=0) 22 0.116177D+01 0.065120 0.149944
|
|---|
| 8953 | Vib (V=0) 23 0.115093D+01 0.061050 0.140573
|
|---|
| 8954 | Vib (V=0) 24 0.114796D+01 0.059928 0.137989
|
|---|
| 8955 | Vib (V=0) 25 0.112806D+01 0.052334 0.120503
|
|---|
| 8956 | Vib (V=0) 26 0.110286D+01 0.042521 0.097907
|
|---|
| 8957 | Vib (V=0) 27 0.108970D+01 0.037305 0.085898
|
|---|
| 8958 | Vib (V=0) 28 0.108630D+01 0.035952 0.082782
|
|---|
| 8959 | Vib (V=0) 29 0.107355D+01 0.030824 0.070974
|
|---|
| 8960 | Vib (V=0) 30 0.106389D+01 0.026898 0.061934
|
|---|
| 8961 | Vib (V=0) 31 0.106327D+01 0.026642 0.061345
|
|---|
| 8962 | Vib (V=0) 32 0.105497D+01 0.023239 0.053509
|
|---|
| 8963 | Electronic 0.100000D+01 0.000000 0.000000
|
|---|
| 8964 | Translational 0.237910D+09 8.376412 19.287402
|
|---|
| 8965 | Rotational 0.126489D+08 7.102053 16.353081
|
|---|
| 8966 | ***** Axes restored to original set *****
|
|---|
| 8967 | -------------------------------------------------------------------
|
|---|
| 8968 | Center Atomic Forces (Hartrees/Bohr)
|
|---|
| 8969 | Number Number X Y Z
|
|---|
| 8970 | -------------------------------------------------------------------
|
|---|
| 8971 | 1 6 -0.000000988 0.000001624 0.000002147
|
|---|
| 8972 | 2 6 -0.000000988 0.000001163 0.000001420
|
|---|
| 8973 | 3 6 -0.000000358 0.000000888 0.000001269
|
|---|
| 8974 | 4 6 0.000000270 0.000001106 0.000001640
|
|---|
| 8975 | 5 6 0.000000170 0.000001584 0.000002355
|
|---|
| 8976 | 6 6 -0.000000418 0.000001827 0.000002546
|
|---|
| 8977 | 7 1 -0.000001396 0.000001773 0.000002267
|
|---|
| 8978 | 8 1 -0.000001303 0.000000986 0.000001166
|
|---|
| 8979 | 9 1 0.000000625 0.000000968 0.000001546
|
|---|
| 8980 | 10 1 0.000000556 0.000001745 0.000002661
|
|---|
| 8981 | 11 1 -0.000000463 0.000002161 0.000003029
|
|---|
| 8982 | 12 7 -0.000000273 0.000000554 0.000000635
|
|---|
| 8983 | 13 7 -0.000000051 0.000000249 0.000000361
|
|---|
| 8984 | 14 8 -0.000000225 0.000000300 0.000000312
|
|---|
| 8985 | 15 6 0.000000266 -0.000000180 -0.000000101
|
|---|
| 8986 | 16 6 0.000000420 -0.000000476 -0.000000598
|
|---|
| 8987 | 17 6 -0.000000481 0.000000436 0.000000513
|
|---|
| 8988 | 18 6 0.000000132 -0.000000219 -0.000000311
|
|---|
| 8989 | 19 6 -0.000000175 0.000000176 0.000000261
|
|---|
| 8990 | 20 6 0.000000305 -0.000000728 -0.000001054
|
|---|
| 8991 | 21 6 0.000000612 -0.000001202 -0.000001632
|
|---|
| 8992 | 22 6 0.000000471 -0.000001195 -0.000001662
|
|---|
| 8993 | 23 6 0.000000156 -0.000000794 -0.000001118
|
|---|
| 8994 | 24 1 0.000000642 -0.000000803 -0.000001014
|
|---|
| 8995 | 25 1 -0.000000086 -0.000000493 -0.000000797
|
|---|
| 8996 | 26 1 0.000000827 -0.000000363 -0.000000331
|
|---|
| 8997 | 27 1 -0.000000127 0.000000254 0.000000357
|
|---|
| 8998 | 28 1 -0.000000959 0.000000383 0.000000327
|
|---|
| 8999 | 29 1 -0.000000430 0.000000775 0.000001019
|
|---|
| 9000 | 30 7 0.000000302 -0.000000519 -0.000000885
|
|---|
| 9001 | 31 7 0.000000105 -0.000000527 -0.000000719
|
|---|
| 9002 | 32 8 0.000000933 -0.000001668 -0.000001970
|
|---|
| 9003 | 33 6 0.000000565 -0.000001590 -0.000002079
|
|---|
| 9004 | 34 6 0.000000418 -0.000001418 -0.000001995
|
|---|
| 9005 | 35 6 0.000000090 -0.000001017 -0.000001459
|
|---|
| 9006 | 36 6 -0.000000010 -0.000000662 -0.000001019
|
|---|
| 9007 | 37 1 -0.000000275 -0.000000368 -0.000000565
|
|---|
| 9008 | 38 1 -0.000000135 -0.000000230 -0.000000299
|
|---|
| 9009 | 39 1 -0.000000045 -0.000000943 -0.000001366
|
|---|
| 9010 | 40 1 0.000000825 -0.000001871 -0.000002530
|
|---|
| 9011 | 41 1 0.000000498 -0.000001687 -0.000002327
|
|---|
| 9012 | -------------------------------------------------------------------
|
|---|
| 9013 | Cartesian Forces: Max 0.000003029 RMS 0.000001113
|
|---|
| 9014 | FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
|
|---|
| 9015 | GSVD: received Info= 1 from GESDD.
|
|---|
| 9016 |
|
|---|
| 9017 | GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
|
|---|
| 9018 | Berny optimization.
|
|---|
| 9019 | Internal Forces: Max 0.000000273 RMS 0.000000052
|
|---|
| 9020 | Search for a local minimum.
|
|---|
| 9021 | Step number 1 out of a maximum of 2
|
|---|
| 9022 | All quantities printed in internal units (Hartrees-Bohrs-Radians)
|
|---|
| 9023 | Second derivative matrix not updated -- analytic derivatives used.
|
|---|
| 9024 | ITU= 0
|
|---|
| 9025 | Eigenvalues --- 0.00155 0.00212 0.00230 0.00466 0.00523
|
|---|
| 9026 | Eigenvalues --- 0.00942 0.01003 0.01039 0.01315 0.01482
|
|---|
| 9027 | Eigenvalues --- 0.01574 0.01657 0.01712 0.01719 0.01763
|
|---|
| 9028 | Eigenvalues --- 0.01856 0.01874 0.02040 0.02163 0.02192
|
|---|
| 9029 | Eigenvalues --- 0.02297 0.02386 0.02392 0.02480 0.02681
|
|---|
| 9030 | Eigenvalues --- 0.02702 0.02838 0.02841 0.02849 0.02977
|
|---|
| 9031 | Eigenvalues --- 0.02995 0.04239 0.04433 0.05690 0.05756
|
|---|
| 9032 | Eigenvalues --- 0.06122 0.06181 0.08346 0.10721 0.10824
|
|---|
| 9033 | Eigenvalues --- 0.10971 0.11302 0.11360 0.11630 0.12185
|
|---|
| 9034 | Eigenvalues --- 0.12350 0.12409 0.12417 0.12670 0.12927
|
|---|
| 9035 | Eigenvalues --- 0.13408 0.14652 0.15573 0.15766 0.16540
|
|---|
| 9036 | Eigenvalues --- 0.17196 0.17392 0.17693 0.17890 0.18426
|
|---|
| 9037 | Eigenvalues --- 0.18484 0.19251 0.19291 0.19509 0.19770
|
|---|
| 9038 | Eigenvalues --- 0.19954 0.20821 0.21516 0.21699 0.23493
|
|---|
| 9039 | Eigenvalues --- 0.23858 0.24232 0.25280 0.26554 0.28206
|
|---|
| 9040 | Eigenvalues --- 0.29253 0.30757 0.31222 0.32041 0.33378
|
|---|
| 9041 | Eigenvalues --- 0.33538 0.33695 0.34289 0.34477 0.35074
|
|---|
| 9042 | Eigenvalues --- 0.35357 0.35517 0.35796 0.35971 0.36045
|
|---|
| 9043 | Eigenvalues --- 0.36077 0.36148 0.36319 0.36336 0.36429
|
|---|
| 9044 | Eigenvalues --- 0.36453 0.36601 0.36737 0.37664 0.39664
|
|---|
| 9045 | Eigenvalues --- 0.40079 0.41657 0.41750 0.42340 0.43465
|
|---|
| 9046 | Eigenvalues --- 0.43891 0.44991 0.46776 0.46923 0.47207
|
|---|
| 9047 | Eigenvalues --- 0.49792 0.50690 0.51348 0.64396 0.72047
|
|---|
| 9048 | Eigenvalues --- 0.79679 1.24157
|
|---|
| 9049 | Angle between quadratic step and forces= 71.33 degrees.
|
|---|
| 9050 | Linear search not attempted -- first point.
|
|---|
| 9051 | Iteration 1 RMS(Cart)= 0.00000658 RMS(Int)= 0.00000000
|
|---|
| 9052 | Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
|
|---|
| 9053 | Variable Old X -DE/DX Delta X Delta X Delta X New X
|
|---|
| 9054 | (Linear) (Quad) (Total)
|
|---|
| 9055 | R1 2.63561 0.00000 0.00000 0.00000 0.00000 2.63561
|
|---|
| 9056 | R2 2.63971 -0.00000 0.00000 -0.00000 -0.00000 2.63971
|
|---|
| 9057 | R3 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139
|
|---|
| 9058 | R4 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236
|
|---|
| 9059 | R5 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716
|
|---|
| 9060 | R6 2.64532 -0.00000 0.00000 -0.00000 -0.00000 2.64532
|
|---|
| 9061 | R7 2.69596 0.00000 0.00000 0.00000 0.00000 2.69596
|
|---|
| 9062 | R8 2.63619 -0.00000 0.00000 -0.00000 -0.00000 2.63619
|
|---|
| 9063 | R9 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003
|
|---|
| 9064 | R10 2.63939 -0.00000 0.00000 0.00000 0.00000 2.63939
|
|---|
| 9065 | R11 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139
|
|---|
| 9066 | R12 2.05121 -0.00000 0.00000 -0.00000 -0.00000 2.05121
|
|---|
| 9067 | R13 2.65590 -0.00000 0.00000 0.00000 0.00000 2.65590
|
|---|
| 9068 | R14 2.64495 0.00000 0.00000 -0.00000 -0.00000 2.64495
|
|---|
| 9069 | R15 2.57896 0.00000 0.00000 0.00000 0.00000 2.57896
|
|---|
| 9070 | R16 2.77088 0.00000 0.00000 0.00000 0.00000 2.77088
|
|---|
| 9071 | R17 2.34948 0.00000 0.00000 -0.00000 -0.00000 2.34948
|
|---|
| 9072 | R18 2.81501 -0.00000 0.00000 -0.00000 -0.00000 2.81501
|
|---|
| 9073 | R19 2.62496 0.00000 0.00000 -0.00000 -0.00000 2.62496
|
|---|
| 9074 | R20 2.05989 -0.00000 0.00000 -0.00000 -0.00000 2.05989
|
|---|
| 9075 | R21 2.07077 -0.00000 0.00000 -0.00000 -0.00000 2.07077
|
|---|
| 9076 | R22 2.06755 0.00000 0.00000 0.00000 0.00000 2.06755
|
|---|
| 9077 | R23 2.05798 -0.00000 0.00000 0.00000 0.00000 2.05798
|
|---|
| 9078 | R24 2.06969 0.00000 0.00000 0.00000 0.00000 2.06969
|
|---|
| 9079 | R25 2.05803 0.00000 0.00000 -0.00000 -0.00000 2.05803
|
|---|
| 9080 | R26 2.76490 0.00000 0.00000 0.00000 0.00000 2.76490
|
|---|
| 9081 | R27 2.60596 -0.00000 0.00000 -0.00000 -0.00000 2.60596
|
|---|
| 9082 | R28 2.88873 0.00000 0.00000 0.00000 0.00000 2.88873
|
|---|
| 9083 | R29 2.43065 -0.00000 0.00000 -0.00000 -0.00000 2.43065
|
|---|
| 9084 | R30 2.61559 -0.00000 0.00000 -0.00000 -0.00000 2.61559
|
|---|
| 9085 | R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205
|
|---|
| 9086 | R32 2.31499 0.00000 0.00000 0.00000 0.00000 2.31499
|
|---|
| 9087 | R33 2.66997 0.00000 0.00000 0.00000 0.00000 2.66997
|
|---|
| 9088 | R34 2.63732 -0.00000 0.00000 -0.00000 -0.00000 2.63732
|
|---|
| 9089 | R35 2.62424 -0.00000 0.00000 0.00000 0.00000 2.62424
|
|---|
| 9090 | R36 2.63718 0.00000 0.00000 -0.00000 -0.00000 2.63718
|
|---|
| 9091 | R37 1.93726 0.00000 0.00000 0.00000 0.00000 1.93726
|
|---|
| 9092 | R38 2.63412 0.00000 0.00000 0.00000 0.00000 2.63412
|
|---|
| 9093 | R39 2.05222 -0.00000 0.00000 -0.00000 -0.00000 2.05222
|
|---|
| 9094 | R40 2.65635 0.00000 0.00000 0.00000 0.00000 2.65635
|
|---|
| 9095 | R41 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009
|
|---|
| 9096 | R42 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086
|
|---|
| 9097 | R43 2.05257 -0.00000 0.00000 -0.00000 -0.00000 2.05257
|
|---|
| 9098 | R44 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020
|
|---|
| 9099 | A1 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153
|
|---|
| 9100 | A2 2.08453 -0.00000 0.00000 -0.00000 -0.00000 2.08453
|
|---|
| 9101 | A3 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704
|
|---|
| 9102 | A4 2.08421 -0.00000 0.00000 -0.00000 -0.00000 2.08421
|
|---|
| 9103 | A5 2.11139 0.00000 0.00000 0.00000 0.00000 2.11139
|
|---|
| 9104 | A6 2.08758 -0.00000 0.00000 -0.00000 -0.00000 2.08758
|
|---|
| 9105 | A7 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467
|
|---|
| 9106 | A8 2.07074 0.00000 0.00000 0.00000 0.00000 2.07075
|
|---|
| 9107 | A9 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768
|
|---|
| 9108 | A10 2.08440 0.00000 0.00000 0.00000 0.00000 2.08440
|
|---|
| 9109 | A11 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115
|
|---|
| 9110 | A12 2.10761 -0.00000 0.00000 -0.00000 -0.00000 2.10761
|
|---|
| 9111 | A13 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050
|
|---|
| 9112 | A14 2.08448 -0.00000 0.00000 0.00000 0.00000 2.08448
|
|---|
| 9113 | A15 2.09811 0.00000 0.00000 0.00000 0.00000 2.09811
|
|---|
| 9114 | A16 2.09078 -0.00000 0.00000 -0.00000 -0.00000 2.09078
|
|---|
| 9115 | A17 2.09646 -0.00000 0.00000 -0.00000 -0.00000 2.09646
|
|---|
| 9116 | A18 2.09595 0.00000 0.00000 0.00000 0.00000 2.09595
|
|---|
| 9117 | A19 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09382
|
|---|
| 9118 | A20 2.16344 0.00000 0.00000 0.00000 0.00000 2.16344
|
|---|
| 9119 | A21 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599
|
|---|
| 9120 | A22 1.87417 0.00000 0.00000 -0.00000 -0.00000 1.87417
|
|---|
| 9121 | A23 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405
|
|---|
| 9122 | A24 2.14702 0.00000 0.00000 -0.00000 -0.00000 2.14702
|
|---|
| 9123 | A25 2.13172 0.00000 0.00000 -0.00000 -0.00000 2.13172
|
|---|
| 9124 | A26 1.92679 -0.00000 0.00000 -0.00000 -0.00000 1.92679
|
|---|
| 9125 | A27 2.22443 -0.00000 0.00000 0.00000 0.00000 2.22443
|
|---|
| 9126 | A28 1.89332 0.00000 0.00000 0.00000 0.00000 1.89332
|
|---|
| 9127 | A29 1.94393 -0.00000 0.00000 -0.00000 -0.00000 1.94393
|
|---|
| 9128 | A30 1.94463 0.00000 0.00000 -0.00000 -0.00000 1.94463
|
|---|
| 9129 | A31 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208
|
|---|
| 9130 | A32 1.90672 -0.00000 0.00000 0.00000 0.00000 1.90672
|
|---|
| 9131 | A33 1.88228 0.00000 0.00000 0.00000 0.00000 1.88228
|
|---|
| 9132 | A34 1.88676 0.00000 0.00000 0.00000 0.00000 1.88676
|
|---|
| 9133 | A35 1.94028 -0.00000 0.00000 -0.00000 -0.00000 1.94028
|
|---|
| 9134 | A36 1.90933 0.00000 0.00000 -0.00000 -0.00000 1.90933
|
|---|
| 9135 | A37 1.91754 -0.00000 0.00000 -0.00000 -0.00000 1.91754
|
|---|
| 9136 | A38 1.89472 -0.00000 0.00000 0.00000 0.00000 1.89472
|
|---|
| 9137 | A39 1.91446 0.00000 0.00000 0.00000 0.00000 1.91446
|
|---|
| 9138 | A40 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624
|
|---|
| 9139 | A41 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974
|
|---|
| 9140 | A42 2.30700 0.00000 0.00000 -0.00000 -0.00000 2.30700
|
|---|
| 9141 | A43 2.13926 0.00000 0.00000 0.00000 0.00000 2.13927
|
|---|
| 9142 | A44 1.83421 -0.00000 0.00000 -0.00000 -0.00000 1.83421
|
|---|
| 9143 | A45 2.30916 -0.00000 0.00000 -0.00000 -0.00000 2.30915
|
|---|
| 9144 | A46 2.12809 -0.00000 0.00000 -0.00000 -0.00000 2.12809
|
|---|
| 9145 | A47 1.86442 0.00000 0.00000 0.00000 0.00000 1.86442
|
|---|
| 9146 | A48 2.29065 0.00000 0.00000 -0.00000 -0.00000 2.29065
|
|---|
| 9147 | A49 1.82526 -0.00000 0.00000 -0.00000 -0.00000 1.82526
|
|---|
| 9148 | A50 2.19609 -0.00000 0.00000 -0.00000 -0.00000 2.19609
|
|---|
| 9149 | A51 2.26183 0.00000 0.00000 0.00000 0.00000 2.26183
|
|---|
| 9150 | A52 1.87648 0.00000 0.00000 0.00000 0.00000 1.87648
|
|---|
| 9151 | A53 2.29533 0.00000 0.00000 0.00000 0.00000 2.29533
|
|---|
| 9152 | A54 2.11137 -0.00000 0.00000 -0.00000 -0.00000 2.11137
|
|---|
| 9153 | A55 1.92677 -0.00000 0.00000 0.00000 0.00000 1.92677
|
|---|
| 9154 | A56 2.10762 0.00000 0.00000 0.00000 0.00000 2.10762
|
|---|
| 9155 | A57 2.24879 -0.00000 0.00000 -0.00000 -0.00000 2.24879
|
|---|
| 9156 | A58 2.21083 0.00000 0.00000 0.00000 0.00000 2.21083
|
|---|
| 9157 | A59 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172
|
|---|
| 9158 | A60 2.11275 -0.00000 0.00000 -0.00000 -0.00000 2.11275
|
|---|
| 9159 | A61 2.23539 0.00000 0.00000 0.00000 0.00000 2.23539
|
|---|
| 9160 | A62 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094
|
|---|
| 9161 | A63 2.09429 -0.00000 0.00000 0.00000 0.00000 2.09429
|
|---|
| 9162 | A64 2.11795 -0.00000 0.00000 -0.00000 -0.00000 2.11795
|
|---|
| 9163 | A65 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301
|
|---|
| 9164 | A66 2.10016 0.00000 0.00000 -0.00000 -0.00000 2.10016
|
|---|
| 9165 | A67 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001
|
|---|
| 9166 | A68 2.13199 -0.00000 0.00000 -0.00000 -0.00000 2.13199
|
|---|
| 9167 | A69 2.07905 0.00000 0.00000 0.00000 0.00000 2.07905
|
|---|
| 9168 | A70 2.07214 -0.00000 0.00000 -0.00000 -0.00000 2.07214
|
|---|
| 9169 | A71 2.05144 0.00000 0.00000 0.00000 0.00000 2.05144
|
|---|
| 9170 | A72 2.11744 -0.00000 0.00000 -0.00000 -0.00000 2.11744
|
|---|
| 9171 | A73 2.11431 0.00000 0.00000 0.00000 0.00000 2.11431
|
|---|
| 9172 | D1 -0.01999 0.00000 0.00000 0.00000 0.00000 -0.01999
|
|---|
| 9173 | D2 3.12428 -0.00000 0.00000 -0.00000 -0.00000 3.12428
|
|---|
| 9174 | D3 3.13615 0.00000 0.00000 0.00000 0.00000 3.13615
|
|---|
| 9175 | D4 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277
|
|---|
| 9176 | D5 0.01183 -0.00000 0.00000 0.00000 0.00000 0.01183
|
|---|
| 9177 | D6 -3.12861 0.00000 0.00000 0.00000 0.00000 -3.12861
|
|---|
| 9178 | D7 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877
|
|---|
| 9179 | D8 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166
|
|---|
| 9180 | D9 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755
|
|---|
| 9181 | D10 -3.11967 -0.00000 0.00000 -0.00000 -0.00000 -3.11967
|
|---|
| 9182 | D11 -3.13668 0.00000 0.00000 0.00000 0.00000 -3.13668
|
|---|
| 9183 | D12 0.01928 -0.00000 0.00000 -0.00000 -0.00000 0.01928
|
|---|
| 9184 | D13 0.01296 -0.00000 0.00000 -0.00000 -0.00000 0.01296
|
|---|
| 9185 | D14 -3.12187 -0.00000 0.00000 -0.00000 -0.00000 -3.12187
|
|---|
| 9186 | D15 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988
|
|---|
| 9187 | D16 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504
|
|---|
| 9188 | D17 -2.54969 0.00000 0.00000 0.00000 0.00000 -2.54969
|
|---|
| 9189 | D18 1.12902 0.00000 0.00000 0.00000 0.00000 1.12902
|
|---|
| 9190 | D19 0.60630 0.00000 0.00000 -0.00000 -0.00000 0.60630
|
|---|
| 9191 | D20 -1.99817 0.00000 0.00000 0.00000 0.00000 -1.99817
|
|---|
| 9192 | D21 -0.02125 0.00000 0.00000 0.00000 0.00000 -0.02125
|
|---|
| 9193 | D22 3.13437 -0.00000 0.00000 -0.00000 -0.00000 3.13437
|
|---|
| 9194 | D23 3.11352 0.00000 0.00000 0.00000 0.00000 3.11352
|
|---|
| 9195 | D24 -0.01405 -0.00000 0.00000 0.00000 0.00000 -0.01405
|
|---|
| 9196 | D25 0.00900 -0.00000 0.00000 -0.00000 -0.00000 0.00900
|
|---|
| 9197 | D26 -3.13375 -0.00000 0.00000 -0.00000 -0.00000 -3.13375
|
|---|
| 9198 | D27 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646
|
|---|
| 9199 | D28 -0.00629 -0.00000 0.00000 -0.00000 -0.00000 -0.00629
|
|---|
| 9200 | D29 -2.79272 -0.00000 0.00000 0.00000 0.00000 -2.79272
|
|---|
| 9201 | D30 0.98950 -0.00000 0.00000 0.00000 0.00000 0.98950
|
|---|
| 9202 | D31 -0.11903 0.00000 0.00000 0.00000 0.00000 -0.11902
|
|---|
| 9203 | D32 -2.62000 0.00000 0.00000 0.00000 0.00000 -2.61999
|
|---|
| 9204 | D33 -0.36945 -0.00000 0.00000 -0.00000 -0.00000 -0.36945
|
|---|
| 9205 | D34 2.74037 -0.00000 0.00000 -0.00000 -0.00000 2.74037
|
|---|
| 9206 | D35 -3.02056 -0.00000 0.00000 -0.00000 -0.00000 -3.02056
|
|---|
| 9207 | D36 0.08926 -0.00000 0.00000 -0.00000 -0.00000 0.08926
|
|---|
| 9208 | D37 -3.01949 -0.00000 0.00000 -0.00000 -0.00000 -3.01949
|
|---|
| 9209 | D38 0.10038 -0.00000 0.00000 -0.00000 -0.00000 0.10037
|
|---|
| 9210 | D39 -0.56519 -0.00000 0.00000 -0.00000 -0.00000 -0.56519
|
|---|
| 9211 | D40 2.55467 -0.00000 0.00000 -0.00000 -0.00000 2.55467
|
|---|
| 9212 | D41 -3.02881 -0.00000 0.00000 0.00001 0.00001 -3.02881
|
|---|
| 9213 | D42 1.14837 0.00000 0.00000 0.00001 0.00001 1.14837
|
|---|
| 9214 | D43 -0.96859 0.00000 0.00000 0.00001 0.00001 -0.96859
|
|---|
| 9215 | D44 0.86087 0.00000 0.00000 0.00001 0.00001 0.86088
|
|---|
| 9216 | D45 -1.24513 0.00000 0.00000 0.00001 0.00001 -1.24512
|
|---|
| 9217 | D46 2.92109 0.00000 0.00000 0.00001 0.00001 2.92110
|
|---|
| 9218 | D47 -2.99120 -0.00000 0.00000 -0.00001 -0.00001 -2.99121
|
|---|
| 9219 | D48 1.21096 -0.00000 0.00000 -0.00001 -0.00001 1.21095
|
|---|
| 9220 | D49 -0.89166 -0.00000 0.00000 -0.00001 -0.00001 -0.89167
|
|---|
| 9221 | D50 0.17605 -0.00000 0.00000 -0.00001 -0.00001 0.17605
|
|---|
| 9222 | D51 -1.90498 0.00000 0.00000 -0.00001 -0.00001 -1.90498
|
|---|
| 9223 | D52 2.27559 0.00000 0.00000 -0.00001 -0.00001 2.27559
|
|---|
| 9224 | D53 -0.04519 0.00000 0.00000 0.00000 0.00000 -0.04519
|
|---|
| 9225 | D54 3.07703 0.00000 0.00000 0.00000 0.00000 3.07703
|
|---|
| 9226 | D55 3.07322 -0.00000 0.00000 -0.00000 -0.00000 3.07322
|
|---|
| 9227 | D56 -0.08775 0.00000 0.00000 0.00000 0.00000 -0.08774
|
|---|
| 9228 | D57 -0.02789 -0.00000 0.00000 0.00000 0.00000 -0.02789
|
|---|
| 9229 | D58 3.07750 0.00000 0.00000 0.00000 0.00000 3.07750
|
|---|
| 9230 | D59 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614
|
|---|
| 9231 | D60 -0.04166 -0.00000 0.00000 -0.00000 -0.00000 -0.04166
|
|---|
| 9232 | D61 3.10099 -0.00000 0.00000 -0.00001 -0.00001 3.10098
|
|---|
| 9233 | D62 -0.06562 -0.00000 0.00000 -0.00000 -0.00000 -0.06562
|
|---|
| 9234 | D63 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907
|
|---|
| 9235 | D64 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360
|
|---|
| 9236 | D65 0.00943 0.00000 0.00000 0.00000 0.00000 0.00943
|
|---|
| 9237 | D66 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109
|
|---|
| 9238 | D67 -3.12864 0.00000 0.00000 0.00000 0.00000 -3.12863
|
|---|
| 9239 | D68 0.00417 0.00000 0.00000 0.00000 0.00000 0.00417
|
|---|
| 9240 | D69 -0.01461 -0.00000 0.00000 -0.00000 -0.00000 -0.01461
|
|---|
| 9241 | D70 -3.07540 -0.00000 0.00000 -0.00000 -0.00000 -3.07540
|
|---|
| 9242 | D71 3.13477 0.00000 0.00000 0.00000 0.00000 3.13477
|
|---|
| 9243 | D72 0.07399 0.00000 0.00000 0.00000 0.00000 0.07399
|
|---|
| 9244 | D73 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110
|
|---|
| 9245 | D74 3.13775 -0.00000 0.00000 -0.00000 -0.00000 3.13775
|
|---|
| 9246 | D75 3.13936 -0.00000 0.00000 -0.00000 -0.00000 3.13936
|
|---|
| 9247 | D76 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497
|
|---|
| 9248 | D77 -0.00774 0.00000 0.00000 0.00000 0.00000 -0.00774
|
|---|
| 9249 | D78 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657
|
|---|
| 9250 | D79 3.13625 -0.00000 0.00000 0.00000 0.00000 3.13625
|
|---|
| 9251 | D80 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263
|
|---|
| 9252 | D81 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13712
|
|---|
| 9253 | D82 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00323
|
|---|
| 9254 | D83 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143
|
|---|
| 9255 | D84 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141
|
|---|
| 9256 | D85 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447
|
|---|
| 9257 | D86 3.06810 0.00000 0.00000 0.00000 0.00000 3.06810
|
|---|
| 9258 | D87 -3.13012 -0.00000 0.00000 -0.00000 -0.00000 -3.13012
|
|---|
| 9259 | D88 -0.07649 -0.00000 0.00000 -0.00000 -0.00000 -0.07649
|
|---|
| 9260 | D89 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171
|
|---|
| 9261 | D90 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060
|
|---|
| 9262 | D91 -3.13661 0.00000 0.00000 0.00000 0.00000 -3.13661
|
|---|
| 9263 | D92 0.00427 0.00000 0.00000 -0.00000 -0.00000 0.00427
|
|---|
| 9264 | D93 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057
|
|---|
| 9265 | D94 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148
|
|---|
| 9266 | D95 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976
|
|---|
| 9267 | D96 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00115
|
|---|
| 9268 | D97 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146
|
|---|
| 9269 | D98 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056
|
|---|
| 9270 | D99 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081
|
|---|
| 9271 | D100 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036
|
|---|
| 9272 | D101 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030
|
|---|
| 9273 | D102 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058
|
|---|
| 9274 | D103 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147
|
|---|
| 9275 | D104 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059
|
|---|
| 9276 | Item Value Threshold Converged?
|
|---|
| 9277 | Maximum Force 0.000000 0.000450 YES
|
|---|
| 9278 | RMS Force 0.000000 0.000300 YES
|
|---|
| 9279 | Maximum Displacement 0.000034 0.001800 YES
|
|---|
| 9280 | RMS Displacement 0.000007 0.001200 YES
|
|---|
| 9281 | Predicted change in Energy=-3.159679D-12
|
|---|
| 9282 | Optimization completed.
|
|---|
| 9283 | -- Stationary point found.
|
|---|
| 9284 | ----------------------------
|
|---|
| 9285 | ! Optimized Parameters !
|
|---|
| 9286 | ! (Angstroms and Degrees) !
|
|---|
| 9287 | -------------------------- --------------------------
|
|---|
| 9288 | ! Name Definition Value Derivative Info. !
|
|---|
| 9289 | --------------------------------------------------------------------------------
|
|---|
| 9290 | ! R1 R(1,2) 1.3947 -DE/DX = 0.0 !
|
|---|
| 9291 | ! R2 R(1,6) 1.3969 -DE/DX = 0.0 !
|
|---|
| 9292 | ! R3 R(1,7) 1.0855 -DE/DX = 0.0 !
|
|---|
| 9293 | ! R4 R(2,3) 1.3983 -DE/DX = 0.0 !
|
|---|
| 9294 | ! R5 R(2,8) 1.0833 -DE/DX = 0.0 !
|
|---|
| 9295 | ! R6 R(3,4) 1.3998 -DE/DX = 0.0 !
|
|---|
| 9296 | ! R7 R(3,12) 1.4266 -DE/DX = 0.0 !
|
|---|
| 9297 | ! R8 R(4,5) 1.395 -DE/DX = 0.0 !
|
|---|
| 9298 | ! R9 R(4,9) 1.0848 -DE/DX = 0.0 !
|
|---|
| 9299 | ! R10 R(5,6) 1.3967 -DE/DX = 0.0 !
|
|---|
| 9300 | ! R11 R(5,10) 1.0855 -DE/DX = 0.0 !
|
|---|
| 9301 | ! R12 R(6,11) 1.0855 -DE/DX = 0.0 !
|
|---|
| 9302 | ! R13 R(12,13) 1.4054 -DE/DX = 0.0 !
|
|---|
| 9303 | ! R14 R(12,19) 1.3996 -DE/DX = 0.0 !
|
|---|
| 9304 | ! R15 R(13,15) 1.3647 -DE/DX = 0.0 !
|
|---|
| 9305 | ! R16 R(13,17) 1.4663 -DE/DX = 0.0 !
|
|---|
| 9306 | ! R17 R(14,19) 1.2433 -DE/DX = 0.0 !
|
|---|
| 9307 | ! R18 R(15,16) 1.4896 -DE/DX = 0.0 !
|
|---|
| 9308 | ! R19 R(15,18) 1.3891 -DE/DX = 0.0 !
|
|---|
| 9309 | ! R20 R(16,24) 1.09 -DE/DX = 0.0 !
|
|---|
| 9310 | ! R21 R(16,25) 1.0958 -DE/DX = 0.0 !
|
|---|
| 9311 | ! R22 R(16,26) 1.0941 -DE/DX = 0.0 !
|
|---|
| 9312 | ! R23 R(17,27) 1.089 -DE/DX = 0.0 !
|
|---|
| 9313 | ! R24 R(17,28) 1.0952 -DE/DX = 0.0 !
|
|---|
| 9314 | ! R25 R(17,29) 1.0891 -DE/DX = 0.0 !
|
|---|
| 9315 | ! R26 R(18,19) 1.4631 -DE/DX = 0.0 !
|
|---|
| 9316 | ! R27 R(18,30) 1.379 -DE/DX = 0.0 !
|
|---|
| 9317 | ! R28 R(20,21) 1.5287 -DE/DX = 0.0 !
|
|---|
| 9318 | ! R29 R(20,30) 1.2862 -DE/DX = 0.0 !
|
|---|
| 9319 | ! R30 R(20,31) 1.3841 -DE/DX = 0.0 !
|
|---|
| 9320 | ! R31 R(21,22) 1.4669 -DE/DX = 0.0 !
|
|---|
| 9321 | ! R32 R(21,32) 1.225 -DE/DX = 0.0 !
|
|---|
| 9322 | ! R33 R(22,23) 1.4129 -DE/DX = 0.0 !
|
|---|
| 9323 | ! R34 R(22,33) 1.3956 -DE/DX = 0.0 !
|
|---|
| 9324 | ! R35 R(23,31) 1.3887 -DE/DX = 0.0 !
|
|---|
| 9325 | ! R36 R(23,36) 1.3955 -DE/DX = 0.0 !
|
|---|
| 9326 | ! R37 R(31,38) 1.0252 -DE/DX = 0.0 !
|
|---|
| 9327 | ! R38 R(33,34) 1.3939 -DE/DX = 0.0 !
|
|---|
| 9328 | ! R39 R(33,40) 1.086 -DE/DX = 0.0 !
|
|---|
| 9329 | ! R40 R(34,35) 1.4057 -DE/DX = 0.0 !
|
|---|
| 9330 | ! R41 R(34,41) 1.0849 -DE/DX = 0.0 !
|
|---|
| 9331 | ! R42 R(35,36) 1.3975 -DE/DX = 0.0 !
|
|---|
| 9332 | ! R43 R(35,39) 1.0862 -DE/DX = 0.0 !
|
|---|
| 9333 | ! R44 R(36,37) 1.0849 -DE/DX = 0.0 !
|
|---|
| 9334 | ! A1 A(2,1,6) 120.4085 -DE/DX = 0.0 !
|
|---|
| 9335 | ! A2 A(2,1,7) 119.4349 -DE/DX = 0.0 !
|
|---|
| 9336 | ! A3 A(6,1,7) 120.1513 -DE/DX = 0.0 !
|
|---|
| 9337 | ! A4 A(1,2,3) 119.4166 -DE/DX = 0.0 !
|
|---|
| 9338 | ! A5 A(1,2,8) 120.9736 -DE/DX = 0.0 !
|
|---|
| 9339 | ! A6 A(3,2,8) 119.6096 -DE/DX = 0.0 !
|
|---|
| 9340 | ! A7 A(2,3,4) 120.5886 -DE/DX = 0.0 !
|
|---|
| 9341 | ! A8 A(2,3,12) 118.6449 -DE/DX = 0.0 !
|
|---|
| 9342 | ! A9 A(4,3,12) 120.7613 -DE/DX = 0.0 !
|
|---|
| 9343 | ! A10 A(3,4,5) 119.4274 -DE/DX = 0.0 !
|
|---|
| 9344 | ! A11 A(3,4,9) 119.8143 -DE/DX = 0.0 !
|
|---|
| 9345 | ! A12 A(5,4,9) 120.7572 -DE/DX = 0.0 !
|
|---|
| 9346 | ! A13 A(4,5,6) 120.3499 -DE/DX = 0.0 !
|
|---|
| 9347 | ! A14 A(4,5,10) 119.4321 -DE/DX = 0.0 !
|
|---|
| 9348 | ! A15 A(6,5,10) 120.2131 -DE/DX = 0.0 !
|
|---|
| 9349 | ! A16 A(1,6,5) 119.7929 -DE/DX = 0.0 !
|
|---|
| 9350 | ! A17 A(1,6,11) 120.1181 -DE/DX = 0.0 !
|
|---|
| 9351 | ! A18 A(5,6,11) 120.089 -DE/DX = 0.0 !
|
|---|
| 9352 | ! A19 A(3,12,13) 119.9674 -DE/DX = 0.0 !
|
|---|
| 9353 | ! A20 A(3,12,19) 123.9562 -DE/DX = 0.0 !
|
|---|
| 9354 | ! A21 A(13,12,19) 109.7784 -DE/DX = 0.0 !
|
|---|
| 9355 | ! A22 A(12,13,15) 107.3818 -DE/DX = 0.0 !
|
|---|
| 9356 | ! A23 A(12,13,17) 117.1152 -DE/DX = 0.0 !
|
|---|
| 9357 | ! A24 A(15,13,17) 123.0153 -DE/DX = 0.0 !
|
|---|
| 9358 | ! A25 A(13,15,16) 122.1387 -DE/DX = 0.0 !
|
|---|
| 9359 | ! A26 A(13,15,18) 110.3972 -DE/DX = 0.0 !
|
|---|
| 9360 | ! A27 A(16,15,18) 127.4506 -DE/DX = 0.0 !
|
|---|
| 9361 | ! A28 A(15,16,24) 108.4794 -DE/DX = 0.0 !
|
|---|
| 9362 | ! A29 A(15,16,25) 111.3789 -DE/DX = 0.0 !
|
|---|
| 9363 | ! A30 A(15,16,26) 111.4191 -DE/DX = 0.0 !
|
|---|
| 9364 | ! A31 A(24,16,25) 108.408 -DE/DX = 0.0 !
|
|---|
| 9365 | ! A32 A(24,16,26) 109.2472 -DE/DX = 0.0 !
|
|---|
| 9366 | ! A33 A(25,16,26) 107.8468 -DE/DX = 0.0 !
|
|---|
| 9367 | ! A34 A(13,17,27) 108.1033 -DE/DX = 0.0 !
|
|---|
| 9368 | ! A35 A(13,17,28) 111.1697 -DE/DX = 0.0 !
|
|---|
| 9369 | ! A36 A(13,17,29) 109.3967 -DE/DX = 0.0 !
|
|---|
| 9370 | ! A37 A(27,17,28) 109.8672 -DE/DX = 0.0 !
|
|---|
| 9371 | ! A38 A(27,17,29) 108.5595 -DE/DX = 0.0 !
|
|---|
| 9372 | ! A39 A(28,17,29) 109.6903 -DE/DX = 0.0 !
|
|---|
| 9373 | ! A40 A(15,18,19) 106.9274 -DE/DX = 0.0 !
|
|---|
| 9374 | ! A41 A(15,18,30) 120.8792 -DE/DX = 0.0 !
|
|---|
| 9375 | ! A42 A(19,18,30) 132.1815 -DE/DX = 0.0 !
|
|---|
| 9376 | ! A43 A(12,19,14) 122.5708 -DE/DX = 0.0 !
|
|---|
| 9377 | ! A44 A(12,19,18) 105.0925 -DE/DX = 0.0 !
|
|---|
| 9378 | ! A45 A(14,19,18) 132.3048 -DE/DX = 0.0 !
|
|---|
| 9379 | ! A46 A(21,20,30) 121.9304 -DE/DX = 0.0 !
|
|---|
| 9380 | ! A47 A(21,20,31) 106.8234 -DE/DX = 0.0 !
|
|---|
| 9381 | ! A48 A(30,20,31) 131.2447 -DE/DX = 0.0 !
|
|---|
| 9382 | ! A49 A(20,21,22) 104.5799 -DE/DX = 0.0 !
|
|---|
| 9383 | ! A50 A(20,21,32) 125.8267 -DE/DX = 0.0 !
|
|---|
| 9384 | ! A51 A(22,21,32) 129.5934 -DE/DX = 0.0 !
|
|---|
| 9385 | ! A52 A(21,22,23) 107.5142 -DE/DX = 0.0 !
|
|---|
| 9386 | ! A53 A(21,22,33) 131.5128 -DE/DX = 0.0 !
|
|---|
| 9387 | ! A54 A(23,22,33) 120.9728 -DE/DX = 0.0 !
|
|---|
| 9388 | ! A55 A(22,23,31) 110.396 -DE/DX = 0.0 !
|
|---|
| 9389 | ! A56 A(22,23,36) 120.7578 -DE/DX = 0.0 !
|
|---|
| 9390 | ! A57 A(31,23,36) 128.846 -DE/DX = 0.0 !
|
|---|
| 9391 | ! A58 A(18,30,20) 126.6712 -DE/DX = 0.0 !
|
|---|
| 9392 | ! A59 A(20,31,23) 110.6797 -DE/DX = 0.0 !
|
|---|
| 9393 | ! A60 A(20,31,38) 121.0514 -DE/DX = 0.0 !
|
|---|
| 9394 | ! A61 A(23,31,38) 128.0783 -DE/DX = 0.0 !
|
|---|
| 9395 | ! A62 A(22,33,34) 118.656 -DE/DX = 0.0 !
|
|---|
| 9396 | ! A63 A(22,33,40) 119.9941 -DE/DX = 0.0 !
|
|---|
| 9397 | ! A64 A(34,33,40) 121.3499 -DE/DX = 0.0 !
|
|---|
| 9398 | ! A65 A(33,34,35) 119.9206 -DE/DX = 0.0 !
|
|---|
| 9399 | ! A66 A(33,34,41) 120.3305 -DE/DX = 0.0 !
|
|---|
| 9400 | ! A67 A(35,34,41) 119.7489 -DE/DX = 0.0 !
|
|---|
| 9401 | ! A68 A(34,35,36) 122.1539 -DE/DX = 0.0 !
|
|---|
| 9402 | ! A69 A(34,35,39) 119.121 -DE/DX = 0.0 !
|
|---|
| 9403 | ! A70 A(36,35,39) 118.7251 -DE/DX = 0.0 !
|
|---|
| 9404 | ! A71 A(23,36,35) 117.5387 -DE/DX = 0.0 !
|
|---|
| 9405 | ! A72 A(23,36,37) 121.3203 -DE/DX = 0.0 !
|
|---|
| 9406 | ! A73 A(35,36,37) 121.141 -DE/DX = 0.0 !
|
|---|
| 9407 | ! D1 D(6,1,2,3) -1.1452 -DE/DX = 0.0 !
|
|---|
| 9408 | ! D2 D(6,1,2,8) 179.0082 -DE/DX = 0.0 !
|
|---|
| 9409 | ! D3 D(7,1,2,3) 179.688 -DE/DX = 0.0 !
|
|---|
| 9410 | ! D4 D(7,1,2,8) -0.1586 -DE/DX = 0.0 !
|
|---|
| 9411 | ! D5 D(2,1,6,5) 0.6777 -DE/DX = 0.0 !
|
|---|
| 9412 | ! D6 D(2,1,6,11) -179.2559 -DE/DX = 0.0 !
|
|---|
| 9413 | ! D7 D(7,1,6,5) 179.8385 -DE/DX = 0.0 !
|
|---|
| 9414 | ! D8 D(7,1,6,11) -0.0951 -DE/DX = 0.0 !
|
|---|
| 9415 | ! D9 D(1,2,3,4) 0.4325 -DE/DX = 0.0 !
|
|---|
| 9416 | ! D10 D(1,2,3,12) -178.7439 -DE/DX = 0.0 !
|
|---|
| 9417 | ! D11 D(8,2,3,4) -179.7188 -DE/DX = 0.0 !
|
|---|
| 9418 | ! D12 D(8,2,3,12) 1.1049 -DE/DX = 0.0 !
|
|---|
| 9419 | ! D13 D(2,3,4,5) 0.7428 -DE/DX = 0.0 !
|
|---|
| 9420 | ! D14 D(2,3,4,9) -178.8699 -DE/DX = 0.0 !
|
|---|
| 9421 | ! D15 D(12,3,4,5) 179.9016 -DE/DX = 0.0 !
|
|---|
| 9422 | ! D16 D(12,3,4,9) 0.2889 -DE/DX = 0.0 !
|
|---|
| 9423 | ! D17 D(2,3,12,13) -146.0868 -DE/DX = 0.0 !
|
|---|
| 9424 | ! D18 D(2,3,12,19) 64.6881 -DE/DX = 0.0 !
|
|---|
| 9425 | ! D19 D(4,3,12,13) 34.7383 -DE/DX = 0.0 !
|
|---|
| 9426 | ! D20 D(4,3,12,19) -114.4868 -DE/DX = 0.0 !
|
|---|
| 9427 | ! D21 D(3,4,5,6) -1.2173 -DE/DX = 0.0 !
|
|---|
| 9428 | ! D22 D(3,4,5,10) 179.5863 -DE/DX = 0.0 !
|
|---|
| 9429 | ! D23 D(9,4,5,6) 178.3917 -DE/DX = 0.0 !
|
|---|
| 9430 | ! D24 D(9,4,5,10) -0.8047 -DE/DX = 0.0 !
|
|---|
| 9431 | ! D25 D(4,5,6,1) 0.5157 -DE/DX = 0.0 !
|
|---|
| 9432 | ! D26 D(4,5,6,11) -179.5507 -DE/DX = 0.0 !
|
|---|
| 9433 | ! D27 D(10,5,6,1) 179.7058 -DE/DX = 0.0 !
|
|---|
| 9434 | ! D28 D(10,5,6,11) -0.3606 -DE/DX = 0.0 !
|
|---|
| 9435 | ! D29 D(3,12,13,15) -160.0109 -DE/DX = 0.0 !
|
|---|
| 9436 | ! D30 D(3,12,13,17) 56.6941 -DE/DX = 0.0 !
|
|---|
| 9437 | ! D31 D(19,12,13,15) -6.8197 -DE/DX = 0.0 !
|
|---|
| 9438 | ! D32 D(19,12,13,17) -150.1148 -DE/DX = 0.0 !
|
|---|
| 9439 | ! D33 D(3,12,19,14) -21.1678 -DE/DX = 0.0 !
|
|---|
| 9440 | ! D34 D(3,12,19,18) 157.0118 -DE/DX = 0.0 !
|
|---|
| 9441 | ! D35 D(13,12,19,14) -173.0654 -DE/DX = 0.0 !
|
|---|
| 9442 | ! D36 D(13,12,19,18) 5.1142 -DE/DX = 0.0 !
|
|---|
| 9443 | ! D37 D(12,13,15,16) -173.0038 -DE/DX = 0.0 !
|
|---|
| 9444 | ! D38 D(12,13,15,18) 5.7511 -DE/DX = 0.0 !
|
|---|
| 9445 | ! D39 D(17,13,15,16) -32.383 -DE/DX = 0.0 !
|
|---|
| 9446 | ! D40 D(17,13,15,18) 146.3719 -DE/DX = 0.0 !
|
|---|
| 9447 | ! D41 D(12,13,17,27) -173.5383 -DE/DX = 0.0 !
|
|---|
| 9448 | ! D42 D(12,13,17,28) 65.7966 -DE/DX = 0.0 !
|
|---|
| 9449 | ! D43 D(12,13,17,29) -55.4963 -DE/DX = 0.0 !
|
|---|
| 9450 | ! D44 D(15,13,17,27) 49.3243 -DE/DX = 0.0 !
|
|---|
| 9451 | ! D45 D(15,13,17,28) -71.3408 -DE/DX = 0.0 !
|
|---|
| 9452 | ! D46 D(15,13,17,29) 167.3663 -DE/DX = 0.0 !
|
|---|
| 9453 | ! D47 D(13,15,16,24) -171.3832 -DE/DX = 0.0 !
|
|---|
| 9454 | ! D48 D(13,15,16,25) 69.3826 -DE/DX = 0.0 !
|
|---|
| 9455 | ! D49 D(13,15,16,26) -51.0884 -DE/DX = 0.0 !
|
|---|
| 9456 | ! D50 D(18,15,16,24) 10.0869 -DE/DX = 0.0 !
|
|---|
| 9457 | ! D51 D(18,15,16,25) -109.1472 -DE/DX = 0.0 !
|
|---|
| 9458 | ! D52 D(18,15,16,26) 130.3817 -DE/DX = 0.0 !
|
|---|
| 9459 | ! D53 D(13,15,18,19) -2.5894 -DE/DX = 0.0 !
|
|---|
| 9460 | ! D54 D(13,15,18,30) 176.3007 -DE/DX = 0.0 !
|
|---|
| 9461 | ! D55 D(16,15,18,19) 176.0825 -DE/DX = 0.0 !
|
|---|
| 9462 | ! D56 D(16,15,18,30) -5.0275 -DE/DX = 0.0 !
|
|---|
| 9463 | ! D57 D(15,18,19,12) -1.5981 -DE/DX = 0.0 !
|
|---|
| 9464 | ! D58 D(15,18,19,14) 176.3275 -DE/DX = 0.0 !
|
|---|
| 9465 | ! D59 D(30,18,19,12) 179.6876 -DE/DX = 0.0 !
|
|---|
| 9466 | ! D60 D(30,18,19,14) -2.3869 -DE/DX = 0.0 !
|
|---|
| 9467 | ! D61 D(15,18,30,20) 177.6735 -DE/DX = 0.0 !
|
|---|
| 9468 | ! D62 D(19,18,30,20) -3.7595 -DE/DX = 0.0 !
|
|---|
| 9469 | ! D63 D(30,20,21,22) -179.8553 -DE/DX = 0.0 !
|
|---|
| 9470 | ! D64 D(30,20,21,32) 0.2063 -DE/DX = 0.0 !
|
|---|
| 9471 | ! D65 D(31,20,21,22) 0.5402 -DE/DX = 0.0 !
|
|---|
| 9472 | ! D66 D(31,20,21,32) -179.3982 -DE/DX = 0.0 !
|
|---|
| 9473 | ! D67 D(21,20,30,18) -179.2576 -DE/DX = 0.0 !
|
|---|
| 9474 | ! D68 D(31,20,30,18) 0.2389 -DE/DX = 0.0 !
|
|---|
| 9475 | ! D69 D(21,20,31,23) -0.8373 -DE/DX = 0.0 !
|
|---|
| 9476 | ! D70 D(21,20,31,38) -176.2073 -DE/DX = 0.0 !
|
|---|
| 9477 | ! D71 D(30,20,31,23) 179.6091 -DE/DX = 0.0 !
|
|---|
| 9478 | ! D72 D(30,20,31,38) 4.2391 -DE/DX = 0.0 !
|
|---|
| 9479 | ! D73 D(20,21,22,23) -0.0628 -DE/DX = 0.0 !
|
|---|
| 9480 | ! D74 D(20,21,22,33) 179.78 -DE/DX = 0.0 !
|
|---|
| 9481 | ! D75 D(32,21,22,23) 179.8723 -DE/DX = 0.0 !
|
|---|
| 9482 | ! D76 D(32,21,22,33) -0.2848 -DE/DX = 0.0 !
|
|---|
| 9483 | ! D77 D(21,22,23,31) -0.4436 -DE/DX = 0.0 !
|
|---|
| 9484 | ! D78 D(21,22,23,36) 179.7123 -DE/DX = 0.0 !
|
|---|
| 9485 | ! D79 D(33,22,23,31) 179.6936 -DE/DX = 0.0 !
|
|---|
| 9486 | ! D80 D(33,22,23,36) -0.1505 -DE/DX = 0.0 !
|
|---|
| 9487 | ! D81 D(21,22,33,34) -179.7434 -DE/DX = 0.0 !
|
|---|
| 9488 | ! D82 D(21,22,33,40) 0.1853 -DE/DX = 0.0 !
|
|---|
| 9489 | ! D83 D(23,22,33,34) 0.0818 -DE/DX = 0.0 !
|
|---|
| 9490 | ! D84 D(23,22,33,40) -179.9895 -DE/DX = 0.0 !
|
|---|
| 9491 | ! D85 D(22,23,31,20) 0.8293 -DE/DX = 0.0 !
|
|---|
| 9492 | ! D86 D(22,23,31,38) 175.7893 -DE/DX = 0.0 !
|
|---|
| 9493 | ! D87 D(36,23,31,20) -179.3427 -DE/DX = 0.0 !
|
|---|
| 9494 | ! D88 D(36,23,31,38) -4.3827 -DE/DX = 0.0 !
|
|---|
| 9495 | ! D89 D(22,23,36,35) 0.0982 -DE/DX = 0.0 !
|
|---|
| 9496 | ! D90 D(22,23,36,37) -179.9431 -DE/DX = 0.0 !
|
|---|
| 9497 | ! D91 D(31,23,36,35) -179.7143 -DE/DX = 0.0 !
|
|---|
| 9498 | ! D92 D(31,23,36,37) 0.2445 -DE/DX = 0.0 !
|
|---|
| 9499 | ! D93 D(22,33,34,35) 0.0325 -DE/DX = 0.0 !
|
|---|
| 9500 | ! D94 D(22,33,34,41) 179.9934 -DE/DX = 0.0 !
|
|---|
| 9501 | ! D95 D(40,33,34,35) -179.8952 -DE/DX = 0.0 !
|
|---|
| 9502 | ! D96 D(40,33,34,41) 0.0657 -DE/DX = 0.0 !
|
|---|
| 9503 | ! D97 D(33,34,35,36) -0.0836 -DE/DX = 0.0 !
|
|---|
| 9504 | ! D98 D(33,34,35,39) 179.9407 -DE/DX = 0.0 !
|
|---|
| 9505 | ! D99 D(41,34,35,36) 179.9553 -DE/DX = 0.0 !
|
|---|
| 9506 | ! D100 D(41,34,35,39) -0.0204 -DE/DX = 0.0 !
|
|---|
| 9507 | ! D101 D(34,35,36,23) 0.017 -DE/DX = 0.0 !
|
|---|
| 9508 | ! D102 D(34,35,36,37) -179.9418 -DE/DX = 0.0 !
|
|---|
| 9509 | ! D103 D(39,35,36,23) 179.9928 -DE/DX = 0.0 !
|
|---|
| 9510 | ! D104 D(39,35,36,37) 0.034 -DE/DX = 0.0 !
|
|---|
| 9511 | --------------------------------------------------------------------------------
|
|---|
| 9512 | GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
|
|---|
| 9513 |
|
|---|
| 9514 | 1\1\GINC-PHOSPHORUS\Freq\UB3LYP\6-31G(d,p)\C19H16N4O2\ROOT\01-Aug-2024
|
|---|
| 9515 | \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d,p)
|
|---|
| 9516 | Freq\\L6_sob\\0,1\C,0.3782605201,-3.283264829,-0.7474579543\C,1.724650
|
|---|
| 9517 | 7478,-3.5368437299,-0.4864244685\C,2.161258901,-3.632068535,0.83852476
|
|---|
| 9518 | 18\C,1.2587301188,-3.4842756893,1.8983194665\C,-0.0896554869,-3.255480
|
|---|
| 9519 | 2976,1.6234337119\C,-0.5325611079,-3.149069962,0.3030934844\H,0.039919
|
|---|
| 9520 | 443,-3.2042172876,-1.7758983192\H,2.4359421409,-3.6583693231,-1.294423
|
|---|
| 9521 | 9131\H,1.6142527816,-3.542237907,2.9215993996\H,-0.7907454539,-3.14759
|
|---|
| 9522 | 05461,2.4451704344\H,-1.5814836014,-2.9637478237,0.0942281507\N,3.5466
|
|---|
| 9523 | 702267,-3.8648655548,1.0870152699\N,3.9414311112,-4.6379305921,2.19236
|
|---|
| 9524 | 67497\O,4.4168304626,-2.0786984454,-0.1091514577\C,5.2464376918,-4.337
|
|---|
| 9525 | 1788596,2.4550226362\C,6.0428743695,-5.082888498,3.4692371236\C,3.4009
|
|---|
| 9526 | 061506,-5.9978657343,2.284033688\C,5.6777049414,-3.2990598422,1.639039
|
|---|
| 9527 | 512\C,4.5632741436,-2.9628002374,0.7526403827\C,7.4706156567,-1.842007
|
|---|
| 9528 | 4516,1.0583397808\C,8.8970073631,-1.3467068216,1.2967834083\C,9.099974
|
|---|
| 9529 | 2232,-0.3043673188,0.2847828096\C,7.9087194273,-0.2053174993,-0.468443
|
|---|
| 9530 | 632\H,6.9935166941,-4.5680819929,3.6087012896\H,6.2492626588,-6.107619
|
|---|
| 9531 | 5827,3.1404299143\H,5.5182991549,-5.1375568016,4.4278221383\H,3.703921
|
|---|
| 9532 | 1953,-6.418612993,3.2417177455\H,3.7713487396,-6.6266078931,1.46733577
|
|---|
| 9533 | 63\H,2.313064559,-5.9576355729,2.2517242989\N,6.9437668417,-2.77001346
|
|---|
| 9534 | 4,1.7764315845\N,6.9690021277,-1.119347638,-0.0102586858\O,9.665532266
|
|---|
| 9535 | 5,-1.7606548774,2.1562796669\C,10.1965396657,0.5123866387,0.0051618504
|
|---|
| 9536 | \C,10.0951938093,1.4344516352,-1.0352806789\C,8.9046841111,1.526630696
|
|---|
| 9537 | 7,-1.7769815789\C,7.797965002,0.715878431,-1.5108711123\H,6.88731453,0
|
|---|
| 9538 | .8002990959,-2.0945159622\H,5.9990007167,-1.237954455,-0.3200437835\H,
|
|---|
| 9539 | 8.8395581556,2.2503549808,-2.5842976484\H,11.1044905004,0.4227044652,0
|
|---|
| 9540 | .594191065\H,10.9309532106,2.0829051422,-1.275971735\\Version=ES64L-G0
|
|---|
| 9541 | 9RevE.01\State=1-A\HF=-1103.144046\S2=0.\S2-1=0.\S2A=0.\RMSD=0.000e+00
|
|---|
| 9542 | \RMSF=1.113e-06\ZeroPoint=0.3197255\Thermal=0.340529\Dipole=-3.0163674
|
|---|
| 9543 | ,-1.7994564,-0.0487403\DipoleDeriv=0.0157451,-0.0179266,0.0689024,-0.0
|
|---|
| 9544 | 085157,-0.1164333,-0.0261606,0.0686268,-0.0221115,0.1533841,-0.1663144
|
|---|
| 9545 | ,-0.0383991,-0.1139613,0.1677825,-0.0984495,0.0036042,-0.1788358,0.022
|
|---|
| 9546 | 1072,-0.0450011,1.5552754,0.0562404,0.1667144,-0.0987627,0.0491401,0.0
|
|---|
| 9547 | 617366,0.5061793,0.1577801,0.176525,-0.3167079,-0.0585614,0.0376615,-0
|
|---|
| 9548 | .0533804,-0.1269486,-0.0140261,0.028795,-0.0108559,-0.0089235,0.049046
|
|---|
| 9549 | 9,-0.0351279,-0.0900969,-0.0478598,-0.1206945,-0.0017473,-0.1164135,0.
|
|---|
| 9550 | 0101191,0.0856328,0.0145713,-0.0579594,0.0299496,-0.0187067,-0.1073703
|
|---|
| 9551 | ,-0.010179,0.0452385,-0.0104882,-0.0906233,0.0428162,0.0066561,-0.0586
|
|---|
| 9552 | 886,0.006618,0.1300706,0.0173247,-0.0829601,0.01102,-0.0998214,0.04076
|
|---|
| 9553 | 8,0.031359,0.0854905,0.0323658,0.1340605,-0.0074863,0.0943437,-0.01347
|
|---|
| 9554 | 19,0.0316445,0.1138948,0.0319967,-0.0782584,-0.0174413,0.1295377,0.020
|
|---|
| 9555 | 305,-0.0902453,-0.004439,-0.0297354,-0.0314905,0.0105935,0.0937321,0.0
|
|---|
| 9556 | 322334,0.1279177,-0.0054955,0.1120665,-0.0132398,-0.0300505,-0.126431,
|
|---|
| 9557 | 0.0384264,-0.0393578,0.0401087,0.1261446,0.0145845,-0.0434246,0.005743
|
|---|
| 9558 | ,0.0793068,-1.4392701,-0.3660034,-0.0723362,-0.8521699,-0.683631,0.069
|
|---|
| 9559 | 4858,-0.4290676,-0.1853295,-0.258984,-2.2752741,-1.8152863,0.7997139,-
|
|---|
| 9560 | 0.3126808,-0.4881246,0.0784909,1.0263667,0.607661,-0.3395184,-0.969495
|
|---|
| 9561 | ,-0.0436749,-0.1224578,-0.1368286,-1.1445041,0.6091739,-0.0938352,0.58
|
|---|
| 9562 | 88302,-1.0651949,1.5193802,1.1782839,-0.4446792,0.9025915,1.1134147,-0
|
|---|
| 9563 | .6705315,-0.6613507,-0.8867047,0.6568951,-0.0726661,-0.0847464,-0.0027
|
|---|
| 9564 | 766,0.0605989,-0.0251195,0.1218792,-0.0634236,0.049231,0.0227314,0.536
|
|---|
| 9565 | 5919,0.4686936,-0.1707597,0.3207047,0.8191404,-0.0321436,-0.4715903,-0
|
|---|
| 9566 | .2582888,0.3320844,-0.7590197,-0.135887,-0.1753954,-0.5192481,-0.81107
|
|---|
| 9567 | 71,0.4902612,0.1529807,0.5662478,-0.4692771,1.4468299,0.0781456,0.3693
|
|---|
| 9568 | 616,0.3737528,1.1593172,-0.6526122,0.0877119,-0.670339,1.0990193,-1.41
|
|---|
| 9569 | 79243,-1.3681117,0.6210657,-0.2807311,0.6353782,-0.6803711,-0.5620142,
|
|---|
| 9570 | -1.2811077,1.2361874,2.2613811,1.0491299,-0.0605482,0.1679198,1.323582
|
|---|
| 9571 | 5,-1.0296944,0.873379,-0.5744378,1.3666813,-0.4005801,-0.5762404,0.455
|
|---|
| 9572 | 1004,0.238691,-0.577524,0.6457858,-0.4187143,0.2074465,-0.5491434,1.46
|
|---|
| 9573 | 68508,1.2331814,-0.6204638,1.3901353,1.4570595,-0.6043888,-0.7677054,-
|
|---|
| 9574 | 0.674508,0.5012377,-0.0077502,-0.0185841,-0.0511921,-0.0464822,0.10777
|
|---|
| 9575 | 78,-0.0420687,-0.0406678,-0.0143848,0.1029711,0.0933854,0.0597018,-0.0
|
|---|
| 9576 | 50505,0.0339994,-0.1119555,0.0053513,-0.0075,0.0001236,-0.0017407,0.01
|
|---|
| 9577 | 7412,0.0357726,0.065318,0.0067519,0.0627661,0.0434509,0.0761957,0.1022
|
|---|
| 9578 | 722,-0.0946738,0.1092343,0.0526608,-0.0812297,-0.0167119,0.0129392,0.0
|
|---|
| 9579 | 278346,-0.0368602,0.0606119,-0.0382015,-0.0055155,-0.007002,0.0819669,
|
|---|
| 9580 | -0.2094504,-0.2536727,0.0465959,0.0319739,-0.1540336,-0.0148901,-0.107
|
|---|
| 9581 | 5318,-0.0733861,0.02129,-0.0143204,0.0601569,-0.0242624,0.0052666,-0.0
|
|---|
| 9582 | 528591,0.115946,0.5489863,0.5518157,-0.11934,0.3968493,-0.3529512,0.24
|
|---|
| 9583 | 30497,0.0419632,0.3882515,-0.6836178,-0.9647127,-0.4131314,0.1187258,-
|
|---|
| 9584 | 1.469529,-1.8642682,0.8135563,1.2564527,1.4147318,-1.2207722,-1.654824
|
|---|
| 9585 | 4,-0.2751216,-0.3638614,0.324038,-0.6260458,0.3874783,-1.0042977,0.068
|
|---|
| 9586 | 4826,-1.040357,0.1525278,0.3006974,-0.2084622,-0.2007191,0.1993379,-0.
|
|---|
| 9587 | 382374,0.3310939,-0.109796,0.2390818,-0.3891553,0.0383877,-0.1474115,0
|
|---|
| 9588 | .2646066,-0.1680169,0.1173982,-0.3906307,-0.0045286,-0.3978664,0.72965
|
|---|
| 9589 | 7,0.3230093,0.0887665,0.2660542,0.1711671,-0.1189931,0.1526023,-0.0865
|
|---|
| 9590 | 206,0.0983792,-0.3452721,-0.295936,0.2423607,-0.7140558,-0.7436557,0.1
|
|---|
| 9591 | 917969,0.6780252,0.4086365,-0.275172,-0.0340341,0.0133343,-0.1141207,-
|
|---|
| 9592 | 0.0263206,0.1100479,0.0290337,-0.0725615,0.0476544,0.0598429,0.7760102
|
|---|
| 9593 | ,0.2759016,-0.1083989,0.1360108,0.3651155,0.0419185,0.0511123,0.107064
|
|---|
| 9594 | 9,0.2680041,0.0971435,0.0026553,-0.0186608,-0.0151131,-0.0064018,0.134
|
|---|
| 9595 | 1901,0.0011168,0.1438133,-0.0265193,-0.0487965,-0.0225803,-0.0684147,0
|
|---|
| 9596 | .0266649,0.1192367,0.019256,-0.1206128,-0.0071897,0.0658636,-0.0547424
|
|---|
| 9597 | ,-0.1329772,0.0352569,-0.1294499,0.0135355,0.0689923,0.0312205,0.06680
|
|---|
| 9598 | 57,0.0886656\Polar=466.4005899,128.4332976,315.1125179,-8.5640995,-130
|
|---|
| 9599 | .4351153,299.1533415\PG=C01 [X(C19H16N4O2)]\NImag=0\\0.66196597,-0.094
|
|---|
| 9600 | 23889,0.15037779,0.02047501,-0.01665070,0.73675763,-0.32778507,0.04992
|
|---|
| 9601 | 653,-0.07103519,0.70171363,0.04918772,-0.06837056,0.01292568,-0.106699
|
|---|
| 9602 | 47,0.14931632,-0.00620461,0.00238403,-0.13732341,-0.04458249,0.0007160
|
|---|
| 9603 | 7,0.70951641,-0.00665834,0.00097387,-0.03498769,-0.12943125,0.01279519
|
|---|
| 9604 | ,-0.08103182,0.62196219,0.00016348,0.00409388,0.00725228,0.01618692,-0
|
|---|
| 9605 | .06610869,0.02063489,-0.06509312,0.17686812,-0.08551682,0.01445344,0.0
|
|---|
| 9606 | 1467557,-0.01265177,0.00671638,-0.31302548,-0.01263638,-0.03117104,0.6
|
|---|
| 9607 | 9755725,-0.05815440,0.00987277,0.02049297,0.05495778,-0.00841238,0.044
|
|---|
| 9608 | 47688,-0.18615666,0.01570484,0.05979722,0.67071040,0.00928366,-0.00727
|
|---|
| 9609 | 888,-0.00258928,-0.00835956,0.01022438,-0.00893117,0.01981191,-0.06418
|
|---|
| 9610 | 938,-0.00751006,-0.09044257,0.14468398,0.02049569,-0.00377004,-0.00810
|
|---|
| 9611 | 968,-0.00162405,0.00002605,-0.05012081,0.12661547,-0.01667283,-0.24893
|
|---|
| 9612 | 087,0.03585586,-0.00856654,0.73237906,0.05891676,-0.00979561,-0.000520
|
|---|
| 9613 | 04,-0.03676537,0.00613874,-0.03297008,-0.04544875,0.01036064,0.0617682
|
|---|
| 9614 | 8,-0.32745905,0.04653855,-0.07326372,0.68530145,-0.00910796,0.00879663
|
|---|
| 9615 | ,0.00079832,0.00521618,-0.00629713,0.00593278,0.00945820,0.00176197,-0
|
|---|
| 9616 | .01175733,0.04563977,-0.06699534,0.01331645,-0.09434552,0.14926476,0.0
|
|---|
| 9617 | 4664087,-0.00793320,-0.05320194,-0.03242984,0.00697401,-0.03041077,0.0
|
|---|
| 9618 | 1125710,0.00046100,0.05360022,-0.00899053,0.00025304,-0.13629497,-0.03
|
|---|
| 9619 | 832731,-0.00416323,0.71235800,-0.21645652,0.02337885,0.13544594,-0.043
|
|---|
| 9620 | 39886,0.00970611,0.01311016,-0.00040176,-0.00011721,0.01341763,-0.0050
|
|---|
| 9621 | 6898,0.00134897,-0.03595333,-0.14782907,0.01711240,-0.09489963,0.72626
|
|---|
| 9622 | 355,0.02449535,-0.06511094,-0.01890459,0.00817793,0.00475969,-0.003267
|
|---|
| 9623 | 39,-0.00130196,-0.00589529,-0.00133335,0.00325997,0.00620594,0.0060012
|
|---|
| 9624 | 7,0.01626935,-0.06474417,0.02257027,-0.10300246,0.15023963,0.07067527,
|
|---|
| 9625 | -0.00698885,-0.24768786,0.05915159,-0.01184915,0.05259329,0.01385109,-
|
|---|
| 9626 | 0.00475532,-0.06867393,-0.08251063,0.01407019,0.01218396,-0.03004563,0
|
|---|
| 9627 | .01157656,-0.31640848,0.01293602,-0.01466607,0.66907072,-0.08633141,0.
|
|---|
| 9628 | 01025028,-0.08311066,-0.00555210,0.00169720,-0.03025814,-0.00406313,0.
|
|---|
| 9629 | 00226700,0.00080080,-0.00106814,0.00010068,0.00042268,-0.00231826,0.00
|
|---|
| 9630 | 152404,0.00308816,0.01066695,-0.00179006,0.02085796,0.08710629,0.01055
|
|---|
| 9631 | 774,-0.03921123,0.01966847,0.00142462,0.00261139,0.00555520,0.00218910
|
|---|
| 9632 | ,0.00695139,0.00004904,0.00008103,-0.00064445,-0.00008063,0.00139792,0
|
|---|
| 9633 | .00672429,-0.00057871,-0.00138718,0.00341734,-0.00283856,-0.01234316,0
|
|---|
| 9634 | .02859612,-0.08329219,0.01987992,-0.31303054,0.00046598,0.00005942,-0.
|
|---|
| 9635 | 00153849,-0.00001340,0.00025631,0.00201254,0.00050053,-0.00012268,0.00
|
|---|
| 9636 | 041124,0.00411639,-0.00060623,-0.00150817,-0.00996964,0.00215192,-0.01
|
|---|
| 9637 | 712209,0.08932120,-0.02153549,0.33029540,-0.01398520,0.00240173,0.0236
|
|---|
| 9638 | 6935,-0.18077404,0.02683598,0.14317586,0.00879359,-0.00114530,-0.00987
|
|---|
| 9639 | 722,-0.00006576,0.00088220,-0.00229250,-0.00038534,-0.00002143,-0.0007
|
|---|
| 9640 | 7734,-0.00401559,0.00206680,-0.00274281,0.00116557,-0.00088988,-0.0001
|
|---|
| 9641 | 2846,0.18943483,0.00300020,0.00236609,-0.00515142,0.02668279,-0.039563
|
|---|
| 9642 | 76,-0.02209037,-0.00183571,0.00395174,0.00192657,0.00094011,0.00553806
|
|---|
| 9643 | ,0.00072891,0.00009269,-0.00074991,0.00036101,0.00236089,0.00688086,0.
|
|---|
| 9644 | 00051948,-0.00105012,-0.00395469,-0.00006985,-0.02860058,0.02939516,-0
|
|---|
| 9645 | .00618855,0.00122124,0.00947480,0.14021397,-0.02404297,-0.22200393,0.0
|
|---|
| 9646 | 2165271,-0.00373341,-0.01715306,-0.00354196,0.00083557,-0.00403383,-0.
|
|---|
| 9647 | 00089776,0.00010024,-0.00003162,-0.00194113,0.00047755,0.00077655,0.00
|
|---|
| 9648 | 039367,-0.00015955,0.00074974,-0.15154547,0.02514219,0.23085983,-0.001
|
|---|
| 9649 | 00058,0.00010421,0.00044781,-0.00258220,0.00126981,0.00292785,0.009744
|
|---|
| 9650 | 38,-0.00101996,0.01964992,-0.08796240,0.00878958,-0.08692626,-0.004411
|
|---|
| 9651 | 68,0.00131254,-0.02967071,-0.00505529,0.00202820,0.00023641,0.00014536
|
|---|
| 9652 | ,-0.00019139,-0.00011369,0.00045466,-0.00004523,0.00104544,0.08893843,
|
|---|
| 9653 | -0.00004396,-0.00067652,-0.00002118,0.00126484,0.00547724,-0.00034724,
|
|---|
| 9654 | 0.00050720,0.00328639,-0.00264760,0.00738173,-0.03674182,0.01457377,0.
|
|---|
| 9655 | 00149363,0.00247860,0.00504110,0.00212169,0.00695664,-0.00007450,-0.00
|
|---|
| 9656 | 018500,-0.00097859,0.00000153,-0.00001297,0.00051765,-0.00011185,-0.01
|
|---|
| 9657 | 133293,0.02822068,0.00056451,-0.00017139,0.00046068,0.00408503,-0.0006
|
|---|
| 9658 | 1745,-0.00133536,-0.01042994,0.00174388,-0.01785342,-0.08548570,0.0134
|
|---|
| 9659 | 4800,-0.31387264,0.00031402,0.00011618,-0.00061229,-0.00056161,0.00008
|
|---|
| 9660 | 230,0.00177630,-0.00009754,0.00001358,-0.00006638,-0.00053313,0.000147
|
|---|
| 9661 | 07,-0.00088546,0.09340354,-0.01515439,0.33077310,0.00039118,0.00126392
|
|---|
| 9662 | ,-0.00239992,-0.00046555,-0.00005157,-0.00079908,-0.00313372,0.0016358
|
|---|
| 9663 | 6,-0.00280725,-0.01539494,0.00313250,0.02445335,-0.17660289,0.02201236
|
|---|
| 9664 | ,0.13790412,0.01052115,-0.00106819,-0.00928460,0.00042044,-0.00003484,
|
|---|
| 9665 | -0.00051381,0.00004708,-0.00019132,0.00013360,0.00121273,-0.00082388,-
|
|---|
| 9666 | 0.00010720,0.18399744,0.00146793,0.00669769,0.00046091,-0.00001644,-0.
|
|---|
| 9667 | 00069571,0.00014690,0.00178282,0.00706456,0.00075270,0.00342742,0.0021
|
|---|
| 9668 | 8447,-0.00436053,0.02159674,-0.04011440,-0.02119138,-0.00157038,0.0033
|
|---|
| 9669 | 4916,0.00266480,-0.00006273,0.00018075,0.00012711,-0.00017406,-0.00096
|
|---|
| 9670 | 822,-0.00005153,-0.00093145,-0.00403962,0.00001505,-0.02510198,0.02990
|
|---|
| 9671 | 720,-0.00341625,0.00075208,-0.00418082,-0.00087338,0.00011137,-0.00013
|
|---|
| 9672 | 197,-0.00208121,0.00042196,0.00081647,-0.00621472,0.00115207,0.0085078
|
|---|
| 9673 | 6,0.13825943,-0.02084101,-0.22143073,0.02128726,-0.00331993,-0.0168440
|
|---|
| 9674 | 0,0.00110157,-0.00015244,-0.00100390,0.00016249,-0.00005607,0.00004597
|
|---|
| 9675 | ,0.00035920,-0.00011936,0.00076549,-0.14818873,0.02210088,0.23178584,-
|
|---|
| 9676 | 0.01479476,0.00317202,-0.00656281,-0.00023361,0.00120307,0.00366947,0.
|
|---|
| 9677 | 00082617,-0.00016180,0.00053756,0.00144108,0.00101679,-0.00169851,-0.0
|
|---|
| 9678 | 0507119,0.00127894,0.00089457,-0.32267669,0.05050838,-0.05245645,0.000
|
|---|
| 9679 | 85045,-0.00083284,-0.00002785,-0.00078355,0.00022031,-0.00039645,-0.00
|
|---|
| 9680 | 033449,0.00011040,0.00008224,0.00061904,-0.00078822,-0.00012557,0.3405
|
|---|
| 9681 | 3713,0.00224478,0.00230211,0.00106793,0.00162111,0.00685729,-0.0003058
|
|---|
| 9682 | 5,-0.00011205,-0.00031714,0.00012560,0.00050465,0.00702700,0.00048530,
|
|---|
| 9683 | 0.00229172,0.00228599,0.00025887,0.05050265,-0.04524366,0.00966676,-0.
|
|---|
| 9684 | 00078265,-0.00383798,-0.00008416,0.00015944,0.00014381,0.00001025,0.00
|
|---|
| 9685 | 020367,0.00017516,-0.00006220,-0.00086925,-0.00383278,-0.00006721,-0.0
|
|---|
| 9686 | 5549939,0.03546877,0.02431334,-0.00427815,0.00879797,0.00282967,-0.000
|
|---|
| 9687 | 22698,-0.00342449,0.00043589,-0.00014283,-0.00136684,-0.00081749,0.000
|
|---|
| 9688 | 41104,-0.00522565,-0.03009800,0.00532800,-0.00099522,-0.05234553,0.009
|
|---|
| 9689 | 90053,-0.07012780,-0.00062202,-0.00000745,0.00106510,0.00117856,-0.000
|
|---|
| 9690 | 29523,0.00033779,-0.00148745,0.00025024,-0.00012909,0.00045306,-0.0002
|
|---|
| 9691 | 0260,0.00127845,0.05629916,-0.01076305,0.06951575,0.00448352,0.0040293
|
|---|
| 9692 | 6,-0.00040297,-0.02385725,0.00682959,-0.01643583,-0.22549174,0.0204751
|
|---|
| 9693 | 5,0.00444758,-0.04978519,0.00691419,-0.00278615,0.00301155,-0.00197464
|
|---|
| 9694 | ,0.00660027,-0.00317156,0.00038857,-0.00121944,-0.00053903,0.00006346,
|
|---|
| 9695 | -0.00030767,0.00107904,-0.00191332,0.00080297,0.00184244,-0.00042196,-
|
|---|
| 9696 | 0.00125979,-0.00172686,0.00034138,-0.00027509,-0.00027127,-0.00025211,
|
|---|
| 9697 | -0.00017979,0.67401444,0.00286712,0.00624724,0.00151476,0.00714823,0.0
|
|---|
| 9698 | 0352728,0.00173989,0.01815055,-0.06295676,0.03921650,0.00510579,0.0022
|
|---|
| 9699 | 5051,-0.00400964,-0.00131854,0.00745310,-0.00124397,-0.00143027,-0.000
|
|---|
| 9700 | 66771,0.00193361,0.00031595,0.00016653,-0.00012264,-0.00065190,-0.0042
|
|---|
| 9701 | 7672,-0.00043205,-0.00054000,-0.00378984,0.00068745,-0.00029609,0.0003
|
|---|
| 9702 | 6097,0.00007382,-0.00028304,-0.00117793,-0.00003033,0.05497482,0.33354
|
|---|
| 9703 | 290,0.00094498,0.00060626,-0.00618447,-0.04013019,0.00708340,-0.002827
|
|---|
| 9704 | 64,-0.02933754,0.03050488,-0.09330321,0.02520934,-0.00140387,0.0131740
|
|---|
| 9705 | 7,0.00140949,-0.00031923,-0.00552082,-0.00017052,0.00024271,0.00047571
|
|---|
| 9706 | ,-0.00159254,0.00021730,-0.00020063,0.00014724,-0.00097506,0.00166595,
|
|---|
| 9707 | 0.00012659,-0.00089875,-0.00007851,0.00122082,-0.00052486,0.00036511,-
|
|---|
| 9708 | 0.00016138,-0.00028970,0.00019984,0.08938190,-0.22155967,0.35680690,-0
|
|---|
| 9709 | .00027162,-0.00127761,-0.00183261,-0.00607166,0.00273665,0.00252674,-0
|
|---|
| 9710 | .00367205,0.02135438,-0.03388779,-0.00004944,-0.00067873,0.00112527,0.
|
|---|
| 9711 | 00079568,-0.00009639,-0.00126599,-0.00054770,0.00023408,-0.00021582,-0
|
|---|
| 9712 | .00063150,-0.00001961,-0.00016672,0.00025609,0.00024185,-0.00011376,0.
|
|---|
| 9713 | 00035355,-0.00045090,-0.00086427,-0.00007186,0.00010703,0.00013688,-0.
|
|---|
| 9714 | 00017778,0.00002246,-0.00007145,-0.11190783,0.00959183,-0.06183240,0.5
|
|---|
| 9715 | 7501533,-0.00015512,0.00087805,-0.00105694,-0.00410887,-0.00015362,-0.
|
|---|
| 9716 | 00097132,0.01037761,-0.00681296,-0.00152566,-0.00081860,0.00017813,-0.
|
|---|
| 9717 | 00028649,-0.00051303,-0.00002634,0.00094659,0.00035735,-0.00006567,0.0
|
|---|
| 9718 | 0001134,-0.00031344,0.00012532,-0.00011966,0.00003014,-0.00024119,0.00
|
|---|
| 9719 | 024415,0.00026492,-0.00009196,0.00031643,-0.00021349,0.00000154,-0.000
|
|---|
| 9720 | 03592,-0.00006710,-0.00002229,0.00001873,-0.01862812,-0.11042018,0.073
|
|---|
| 9721 | 99763,0.17129526,0.51098658,0.00005889,-0.00012293,-0.00070760,0.00042
|
|---|
| 9722 | 322,0.00152067,0.00158634,-0.01363480,-0.00032097,-0.01221253,0.003854
|
|---|
| 9723 | 59,-0.00152324,0.00048450,-0.00001258,0.00068013,0.00043714,0.00096795
|
|---|
| 9724 | ,-0.00021192,0.00021803,-0.00002971,-0.00008424,0.00016278,0.00013507,
|
|---|
| 9725 | 0.00011266,0.00034230,-0.00018431,-0.00025532,0.00090744,0.00025796,0.
|
|---|
| 9726 | 00003067,-0.00005834,0.00008995,-0.00006778,0.00009880,-0.02141716,0.0
|
|---|
| 9727 | 8145870,-0.14757593,0.15114246,-0.15248553,0.32971469,0.00107318,-0.00
|
|---|
| 9728 | 111436,0.00006868,-0.00198087,-0.00141682,-0.00088176,0.00300247,0.000
|
|---|
| 9729 | 28768,0.00086361,0.00127750,-0.00038221,-0.00060697,-0.00103008,0.0000
|
|---|
| 9730 | 0152,-0.00030192,-0.00020230,0.00021027,0.00098072,-0.00008833,-0.0000
|
|---|
| 9731 | 1563,-0.00008241,-0.00079702,0.00043975,0.00104335,-0.00001273,0.00019
|
|---|
| 9732 | 530,0.00011237,-0.00006697,-0.00004149,0.00003713,-0.00009745,0.000150
|
|---|
| 9733 | 65,0.00006012,0.01454664,-0.02884844,0.03005656,0.00097028,-0.00350480
|
|---|
| 9734 | ,-0.00488164,0.11069383,-0.00051909,0.00040875,0.00006223,-0.00182638,
|
|---|
| 9735 | 0.00040037,-0.00084336,0.01043475,-0.00042872,0.00475292,-0.00312938,0
|
|---|
| 9736 | .00066071,-0.00049478,0.00042001,-0.00037920,0.00071849,-0.00057900,0.
|
|---|
| 9737 | 00016945,-0.00063628,-0.00025125,0.00003331,-0.00018261,-0.00057081,-0
|
|---|
| 9738 | .00062634,0.00010838,0.00028180,-0.00023328,-0.00007739,-0.00036493,0.
|
|---|
| 9739 | 00003486,0.00005747,-0.00015477,-0.00000779,-0.00003357,-0.02765554,-0
|
|---|
| 9740 | .05047860,0.03027337,-0.00613783,-0.00478264,0.01465443,-0.02532501,0.
|
|---|
| 9741 | 37508430,0.00007959,-0.00056254,0.00073728,0.00149660,-0.00155167,-0.0
|
|---|
| 9742 | 0165107,-0.00997937,-0.00093558,-0.00555309,0.00260986,-0.00075872,0.0
|
|---|
| 9743 | 0064382,-0.00038456,0.00027815,-0.00041059,0.00045909,0.00000154,0.000
|
|---|
| 9744 | 35514,0.00019366,-0.00009790,0.00011107,-0.00026675,0.00108515,0.00131
|
|---|
| 9745 | 262,-0.00032573,0.00022335,0.00017354,0.00031404,-0.00000990,-0.000016
|
|---|
| 9746 | 61,0.00005147,0.00008040,0.00009501,0.02624865,0.03997783,-0.00323850,
|
|---|
| 9747 | 0.00706436,0.00660055,-0.00750783,0.05737207,-0.32136175,0.34847529,0.
|
|---|
| 9748 | 00025186,0.00016125,0.00021692,0.00048751,-0.00048390,-0.00019727,-0.0
|
|---|
| 9749 | 0154525,-0.00104449,0.00202492,0.00057486,0.00079700,-0.00176694,-0.00
|
|---|
| 9750 | 103415,-0.00035616,0.00036054,0.00031369,0.00004263,0.00042948,0.00006
|
|---|
| 9751 | 805,-0.00002094,0.00005199,0.00004908,0.00010134,0.00013032,-0.0008370
|
|---|
| 9752 | 9,0.00073370,0.00094405,0.00001607,-0.00012235,-0.00007263,0.00008007,
|
|---|
| 9753 | 0.00004501,0.00008809,-0.05313941,-0.00238974,-0.02106716,-0.28315731,
|
|---|
| 9754 | -0.05708735,-0.09757852,-0.01242224,-0.00217265,-0.01030826,0.60785410
|
|---|
| 9755 | ,0.00022227,0.00028112,0.00055051,0.00189109,-0.00062040,-0.00068242,-
|
|---|
| 9756 | 0.00254204,-0.00297430,0.00599305,0.00007162,0.00035606,-0.00035142,-0
|
|---|
| 9757 | .00044468,-0.00017438,0.00010739,0.00022579,-0.00006994,0.00027484,0.0
|
|---|
| 9758 | 0022941,-0.00003156,0.00008570,-0.00007263,0.00001347,0.00001884,-0.00
|
|---|
| 9759 | 042226,0.00045696,0.00033828,0.00009680,-0.00006659,-0.00005040,0.0000
|
|---|
| 9760 | 9095,0.00003739,0.00003669,0.01005313,-0.00209107,0.01362090,-0.042840
|
|---|
| 9761 | 65,-0.11489741,0.00392102,-0.00570543,0.00371472,-0.00306927,0.0766871
|
|---|
| 9762 | 0,0.50767923,0.00000557,-0.00007573,-0.00034825,-0.00184375,0.00033009
|
|---|
| 9763 | ,0.00034618,0.00390157,0.00255409,-0.00414384,0.00016420,-0.00021202,-
|
|---|
| 9764 | 0.00019329,-0.00022756,-0.00013523,-0.00005702,-0.00016116,0.00005558,
|
|---|
| 9765 | 0.00004998,-0.00018810,0.00001304,-0.00007940,0.00006730,0.00002006,0.
|
|---|
| 9766 | 00003794,-0.00007163,0.00013956,0.00015816,-0.00009168,-0.00000139,0.0
|
|---|
| 9767 | 0002539,-0.00005363,0.00002540,0.00000534,-0.04790354,0.01727736,-0.02
|
|---|
| 9768 | 993653,-0.04701184,0.02192092,-0.07886206,-0.00151911,-0.00077686,0.00
|
|---|
| 9769 | 466224,0.13798031,-0.26014843,0.47299493,-0.00002655,-0.00005484,-0.00
|
|---|
| 9770 | 015185,-0.00047841,0.00019572,0.00017799,0.00065844,0.00017361,-0.0018
|
|---|
| 9771 | 3201,0.00006815,-0.00004734,0.00005607,0.00007328,0.00002298,-0.000008
|
|---|
| 9772 | 81,-0.00001741,-0.00000696,-0.00003971,-0.00005188,0.00000130,-0.00001
|
|---|
| 9773 | 223,0.00001190,0.00000153,-0.00000482,0.00002372,-0.00002188,-0.000022
|
|---|
| 9774 | 31,-0.00000891,0.00001116,0.00000903,-0.00001112,0.00000742,-0.0000021
|
|---|
| 9775 | 8,-0.00254474,-0.00176132,0.00136995,-0.02123718,0.01770858,-0.0248501
|
|---|
| 9776 | 8,0.00161806,0.00061956,0.00137543,-0.12407245,0.03315633,-0.05126846,
|
|---|
| 9777 | 0.56312061,-0.00009185,-0.00015425,-0.00001930,-0.00002558,0.00007459,
|
|---|
| 9778 | 0.00011723,-0.00056094,0.00127438,-0.00100358,0.00013292,-0.00001767,-
|
|---|
| 9779 | 0.00013367,-0.00002416,-0.00004843,-0.00002822,0.00003236,0.00001096,-
|
|---|
| 9780 | 0.00001830,-0.00000882,-0.00000082,0.00000041,0.00000484,0.00005381,-0
|
|---|
| 9781 | .00003208,0.00002401,0.00007445,0.00002983,0.00001007,-0.00000964,-0.0
|
|---|
| 9782 | 0000061,0.00000677,0.00002105,0.00000293,-0.00493687,0.00063303,0.0039
|
|---|
| 9783 | 1903,0.00350818,0.00854147,-0.00955482,0.00102040,-0.00062916,-0.00004
|
|---|
| 9784 | 827,0.03063234,-0.12114317,0.05845477,0.03668453,0.54513012,-0.0000431
|
|---|
| 9785 | 2,-0.00006700,0.00010948,0.00034472,0.00001330,-0.00003083,0.00013025,
|
|---|
| 9786 | 0.00086327,0.00083538,-0.00014033,-0.00003425,-0.00000562,0.00006575,-
|
|---|
| 9787 | 0.00003892,0.00001694,-0.00002092,0.00001229,-0.00006011,0.00002744,-0
|
|---|
| 9788 | .00000637,0.00000802,0.00000155,0.00002292,-0.00000789,0.00001778,0.00
|
|---|
| 9789 | 001040,-0.00000052,0.00000925,0.00000535,0.00000113,0.00000549,0.00000
|
|---|
| 9790 | 092,-0.00000050,0.00010848,0.00003340,0.00332549,-0.00788930,-0.001049
|
|---|
| 9791 | 13,-0.00324177,-0.00040912,-0.00108777,-0.00097570,-0.05599903,0.05774
|
|---|
| 9792 | 686,-0.14755647,-0.02498383,0.01124340,0.52846801,0.00014920,-0.000097
|
|---|
| 9793 | 95,0.00006711,-0.00038587,0.00031588,-0.00047408,0.00212124,0.00105944
|
|---|
| 9794 | ,-0.00022835,-0.00069887,0.00062651,-0.00039544,-0.00000285,-0.0001540
|
|---|
| 9795 | 2,0.00017018,-0.00013285,0.00006155,-0.00005575,-0.00002299,-0.0000491
|
|---|
| 9796 | 4,0.00000152,0.00002425,0.00007751,0.00009139,-0.00028118,0.00039796,0
|
|---|
| 9797 | .00022699,-0.00000043,0.00003797,0.00000265,0.00001102,-0.00000992,0.0
|
|---|
| 9798 | 0002236,0.00739531,0.01203386,0.00383966,-0.09334458,-0.03941907,-0.01
|
|---|
| 9799 | 783655,0.00036567,0.00370047,-0.00424807,-0.02270548,-0.03750562,0.008
|
|---|
| 9800 | 76964,-0.00118391,-0.00083198,0.00122142,0.59771623,0.00023101,-0.0001
|
|---|
| 9801 | 6041,-0.00014123,-0.00072335,0.00061978,-0.00028457,0.00221804,-0.0014
|
|---|
| 9802 | 0533,0.00047413,0.00022880,-0.00122277,0.00066475,-0.00043235,-0.00015
|
|---|
| 9803 | 812,-0.00036011,-0.00029820,0.00009526,0.00024211,-0.00010192,-0.00003
|
|---|
| 9804 | 913,-0.00005088,0.00004941,0.00005142,0.00004372,0.00066113,-0.0003541
|
|---|
| 9805 | 1,-0.00024338,-0.00009008,0.00003819,0.00001542,-0.00003878,0.00003743
|
|---|
| 9806 | ,-0.00002318,0.00039587,-0.02058723,0.00857977,-0.04980616,-0.18062153
|
|---|
| 9807 | ,0.02241008,-0.00097570,0.00346058,-0.00228314,-0.01317009,-0.00896562
|
|---|
| 9808 | ,-0.00822886,0.00082141,-0.00029406,0.00031878,-0.04589606,0.46663750,
|
|---|
| 9809 | -0.00029757,-0.00001952,0.00004816,0.00008049,0.00009847,0.00046282,0.
|
|---|
| 9810 | 00174485,0.00166667,0.00057698,-0.00029483,0.00017080,-0.00035777,0.00
|
|---|
| 9811 | 035006,-0.00010576,0.00012868,-0.00014763,0.00003342,-0.00032030,-0.00
|
|---|
| 9812 | 005670,0.00000259,-0.00004209,0.00002492,-0.00001221,-0.00003079,0.000
|
|---|
| 9813 | 32673,-0.00034183,0.00001459,-0.00007989,0.00000867,0.00002320,-0.0000
|
|---|
| 9814 | 3778,0.00001652,-0.00002183,0.01822594,0.03466247,-0.01127093,-0.04004
|
|---|
| 9815 | 807,-0.00617915,-0.06987058,0.00393919,0.00065594,0.00096688,0.0175511
|
|---|
| 9816 | 4,-0.00308648,-0.00336869,0.00078620,-0.00091209,-0.00052385,0.0224430
|
|---|
| 9817 | 7,-0.00466642,0.60427873,0.00002503,0.00025926,0.00001210,-0.00048503,
|
|---|
| 9818 | 0.00040229,-0.00031074,0.00209687,-0.00446705,0.00057794,-0.00108173,0
|
|---|
| 9819 | .00007921,-0.00016478,0.00005626,0.00014961,0.00006378,-0.00021276,-0.
|
|---|
| 9820 | 00002200,-0.00005607,-0.00006783,0.00001520,-0.00005587,-0.00000237,-0
|
|---|
| 9821 | .00010199,0.00011999,0.00002967,0.00002083,-0.00010636,-0.00008569,0.0
|
|---|
| 9822 | 0003096,0.00002141,-0.00004725,0.00000066,-0.00001251,-0.05146707,-0.0
|
|---|
| 9823 | 2597760,0.00167763,-0.03896785,-0.03356093,0.00326765,0.00975399,0.017
|
|---|
| 9824 | 58134,-0.01865195,-0.11885128,-0.05252905,0.02359417,0.01455655,0.0101
|
|---|
| 9825 | 8079,-0.00747515,-0.00325001,0.00204204,-0.00078090,0.61995481,-0.0000
|
|---|
| 9826 | 9819,-0.00005748,-0.00026944,-0.00009709,0.00028425,0.00066796,-0.0016
|
|---|
| 9827 | 1588,-0.00326599,0.00208980,-0.00092056,0.00004306,-0.00029220,0.00027
|
|---|
| 9828 | 458,0.00044106,0.00017580,-0.00004864,-0.00006636,-0.00013499,-0.00005
|
|---|
| 9829 | 823,0.00002185,-0.00002768,-0.00000305,-0.00021575,-0.00030059,0.00036
|
|---|
| 9830 | 028,-0.00041561,-0.00035645,-0.00011187,0.00004667,-0.00000910,-0.0000
|
|---|
| 9831 | 3295,-0.00001470,-0.00004446,-0.00974897,0.01183088,-0.00767028,-0.057
|
|---|
| 9832 | 98866,-0.01107872,0.01801729,0.02778016,-0.00776663,0.03632186,-0.0421
|
|---|
| 9833 | 9119,-0.22102183,0.12565671,-0.00204340,-0.00574466,0.01525431,0.00464
|
|---|
| 9834 | 851,0.00430656,-0.00459263,0.19326334,0.44814274,0.00043799,-0.0003397
|
|---|
| 9835 | 9,-0.00017602,-0.00007515,-0.00014542,-0.00044625,0.00128032,0.0023271
|
|---|
| 9836 | 3,0.00323608,-0.00038221,0.00031451,-0.00077275,-0.00057751,-0.0005690
|
|---|
| 9837 | 0,0.00035125,0.00016159,0.00005080,0.00040498,0.00000672,-0.00001672,0
|
|---|
| 9838 | .00001886,0.00012735,0.00026461,0.00018718,-0.00004916,0.00048878,0.00
|
|---|
| 9839 | 017973,-0.00006695,-0.00005465,-0.00004907,0.00002745,0.00011063,0.000
|
|---|
| 9840 | 03479,-0.01775608,-0.01567559,0.00953510,0.03275078,0.01159011,-0.0047
|
|---|
| 9841 | 3049,-0.02545701,0.02946152,-0.02717658,0.01687795,0.13187525,-0.17366
|
|---|
| 9842 | 141,0.00245773,0.01683949,-0.00807576,-0.00920224,-0.00243264,0.007691
|
|---|
| 9843 | 48,0.05812624,-0.22500633,0.37573764,-0.00126196,0.00058650,0.00011092
|
|---|
| 9844 | ,0.00268287,-0.00207147,0.00319468,-0.04301521,-0.01694086,-0.00368877
|
|---|
| 9845 | ,0.00439270,-0.00061436,-0.00139568,-0.00024320,0.00197800,-0.00049338
|
|---|
| 9846 | ,0.00139237,-0.00044546,-0.00002772,0.00032130,-0.00000242,0.00024112,
|
|---|
| 9847 | -0.00048967,-0.00027045,-0.00085465,-0.00018489,-0.00097704,-0.0000399
|
|---|
| 9848 | 9,0.00035981,0.00001795,-0.00013970,0.00015779,-0.00019911,-0.00002174
|
|---|
| 9849 | ,-0.17715043,-0.05218145,0.00783195,-0.01967635,-0.01262156,0.02342710
|
|---|
| 9850 | ,-0.10545496,0.04095044,-0.05237061,0.04680865,0.03807395,-0.02127563,
|
|---|
| 9851 | -0.00327881,-0.00321741,0.00130326,0.00078330,0.00340835,-0.01374229,-
|
|---|
| 9852 | 0.14907670,-0.00574563,-0.04405054,0.47466311,0.00096532,-0.00148015,0
|
|---|
| 9853 | .00043015,0.00140418,-0.00202119,-0.00052342,-0.01232844,0.00939293,-0
|
|---|
| 9854 | .01960721,0.01061878,-0.00183153,0.00280525,-0.00077993,0.00041539,-0.
|
|---|
| 9855 | 00250111,0.00099217,-0.00007981,0.00143875,0.00047900,-0.00010824,0.00
|
|---|
| 9856 | 032137,-0.00023182,0.00170956,0.00083724,-0.00054167,0.00036844,0.0000
|
|---|
| 9857 | 3155,0.00098822,-0.00017284,-0.00003916,0.00024156,0.00010971,0.000133
|
|---|
| 9858 | 52,-0.04190147,-0.11243569,0.06324482,-0.01313314,-0.02894119,0.010618
|
|---|
| 9859 | 10,0.04465740,-0.31685418,0.24961830,0.02552897,-0.01143856,0.02231705
|
|---|
| 9860 | ,-0.00541600,0.00091404,0.00579848,-0.00129774,-0.00311618,0.00139223,
|
|---|
| 9861 | -0.00378780,-0.09728434,0.02697643,0.01350544,0.56334413,0.00015410,0.
|
|---|
| 9862 | 00156872,-0.00010742,-0.00353990,0.00179562,-0.00000020,0.01267601,-0.
|
|---|
| 9863 | 01011880,0.00787083,-0.00376009,0.00048280,0.00011616,0.00113307,0.000
|
|---|
| 9864 | 22221,0.00002138,-0.00147371,0.00009372,-0.00070458,-0.00022624,0.0000
|
|---|
| 9865 | 3236,-0.00021515,-0.00054290,-0.00164767,-0.00169350,0.00027985,-0.000
|
|---|
| 9866 | 39894,-0.00021459,-0.00034796,0.00006561,0.00008953,-0.00010607,-0.000
|
|---|
| 9867 | 17581,-0.00012546,-0.02738667,0.02385417,-0.08606871,0.00029420,0.0311
|
|---|
| 9868 | 3865,-0.01514423,-0.06021068,0.24961505,-0.31362404,0.00639909,0.03313
|
|---|
| 9869 | 597,-0.03198453,-0.00059722,0.00377036,0.00306221,0.00184213,0.0010716
|
|---|
| 9870 | 4,-0.00654286,-0.03968447,0.02170147,-0.10805140,0.11500236,-0.3557019
|
|---|
| 9871 | 1,0.55305432,0.00004631,-0.00001235,-0.00006797,-0.00062486,0.00024931
|
|---|
| 9872 | ,0.00000426,0.00283236,0.00004249,0.00061562,-0.00062504,0.00000409,-0
|
|---|
| 9873 | .00006130,0.00003442,-0.00004627,-0.00006094,-0.00028045,0.00005209,-0
|
|---|
| 9874 | .00002953,-0.00009995,0.00000857,-0.00007516,0.00007559,0.00002312,0.0
|
|---|
| 9875 | 0009138,0.00022819,-0.00012469,-0.00023502,-0.00012081,0.00002950,0.00
|
|---|
| 9876 | 003277,-0.00007013,0.00001048,-0.00002593,0.00126438,-0.00404648,0.002
|
|---|
| 9877 | 02977,-0.01819296,-0.00286013,0.00413119,0.00127011,0.00896465,-0.0066
|
|---|
| 9878 | 6808,0.00874158,0.01553354,-0.01660108,-0.00058389,-0.00030295,0.00000
|
|---|
| 9879 | 314,0.00228703,0.00253252,-0.00310940,-0.05727935,-0.06022913,0.027567
|
|---|
| 9880 | 67,0.01020615,-0.01053876,0.01513751,0.52327705,0.00000628,-0.00004061
|
|---|
| 9881 | ,0.00000253,0.00001118,-0.00003682,-0.00002264,0.00020006,0.00054646,-
|
|---|
| 9882 | 0.00009902,0.00007534,-0.00001094,0.00001215,-0.00002022,-0.00004900,-
|
|---|
| 9883 | 0.00001539,0.00000899,0.00000731,0.00001844,0.00000032,-0.00000041,0.0
|
|---|
| 9884 | 0000012,0.00000980,0.00004994,0.00004870,0.00001528,0.00001732,-0.0000
|
|---|
| 9885 | 1642,0.00000098,-0.00000219,0.00000118,-0.00000179,0.00000811,0.000001
|
|---|
| 9886 | 27,0.00256534,-0.00136195,0.00234578,-0.00090915,-0.00049834,0.0008602
|
|---|
| 9887 | 2,-0.00349248,-0.00449104,0.00115786,0.00111323,0.00914800,-0.00553854
|
|---|
| 9888 | ,0.00019021,-0.00054214,0.00037051,0.00061823,-0.00005709,-0.00033279,
|
|---|
| 9889 | -0.03457075,-0.03391355,0.02328341,0.00679909,0.00677628,-0.00223231,0
|
|---|
| 9890 | .19961242,0.54168856,0.00002726,0.00003195,-0.00004082,-0.00036604,0.0
|
|---|
| 9891 | 0017950,0.00001582,0.00139726,-0.00056370,0.00048379,-0.00044741,0.000
|
|---|
| 9892 | 02677,-0.00004381,0.00004362,0.00002787,-0.00001510,-0.00016969,0.0000
|
|---|
| 9893 | 2136,-0.00003523,-0.00005642,0.00000506,-0.00004247,0.00003270,-0.0000
|
|---|
| 9894 | 3621,0.00000018,0.00011441,-0.00009098,-0.00011455,-0.00006925,0.00001
|
|---|
| 9895 | 852,0.00001685,-0.00003768,-0.00000237,-0.00001578,-0.00233025,-0.0002
|
|---|
| 9896 | 2934,-0.00120131,-0.00971758,-0.00124935,0.00168601,0.00468811,0.00847
|
|---|
| 9897 | 975,-0.00663855,0.00218584,0.00270278,0.00006798,-0.00035263,0.0002535
|
|---|
| 9898 | 2,-0.00050465,0.00095181,0.00157512,-0.00157805,0.00108926,0.00951381,
|
|---|
| 9899 | -0.00336523,-0.00162873,-0.01336193,0.01042503,-0.01028518,-0.32199633
|
|---|
| 9900 | ,0.48700603,-0.00007853,0.00000185,0.00003755,0.00060214,-0.00026851,0
|
|---|
| 9901 | .00004824,-0.00280499,0.00033207,-0.00091507,0.00065244,-0.00001612,0.
|
|---|
| 9902 | 00015038,-0.00001162,0.00001903,0.00003665,0.00030530,-0.00005708,0.00
|
|---|
| 9903 | 001662,0.00010133,-0.00000832,0.00007985,-0.00007299,-0.00002785,-0.00
|
|---|
| 9904 | 011504,-0.00020736,0.00011933,0.00018802,0.00013067,-0.00002873,-0.000
|
|---|
| 9905 | 03409,0.00007406,-0.00000870,0.00002277,0.00101434,0.00299230,-0.00006
|
|---|
| 9906 | 986,0.01418697,0.00209199,-0.00381800,0.00068185,-0.00567617,0.0058658
|
|---|
| 9907 | 4,-0.00835430,-0.01056903,0.00921848,0.00074484,0.00044219,-0.00024876
|
|---|
| 9908 | ,-0.00209670,-0.00215668,0.00263053,0.02162870,0.01242822,-0.00629599,
|
|---|
| 9909 | -0.00669597,0.00570112,-0.00935678,-0.11682213,-0.00039362,-0.02181715
|
|---|
| 9910 | ,0.58878114,-0.00000125,0.00000169,0.00000732,0.00008575,-0.00004069,-
|
|---|
| 9911 | 0.00000578,-0.00046068,-0.00002267,-0.00019950,0.00015101,-0.00000663,
|
|---|
| 9912 | 0.00002128,-0.00000954,-0.00000041,-0.00000055,0.00004419,-0.00001026,
|
|---|
| 9913 | 0.00001229,0.00001706,-0.00000098,0.00001323,-0.00001353,-0.00000381,-
|
|---|
| 9914 | 0.00001615,-0.00003445,0.00002558,0.00004186,0.00002191,-0.00000394,-0
|
|---|
| 9915 | .00000526,0.00001285,0.00000037,0.00000474,-0.00001679,0.00056315,-0.0
|
|---|
| 9916 | 0060728,0.00303614,-0.00010727,-0.00065720,-0.00034914,-0.00171399,0.0
|
|---|
| 9917 | 0060708,-0.00194807,-0.00170517,0.00176497,0.00020430,0.00012121,0.000
|
|---|
| 9918 | 09302,-0.00039847,-0.00044713,0.00035140,-0.00036171,0.00792889,0.0047
|
|---|
| 9919 | 7042,-0.00180642,0.00207373,-0.00100221,-0.03702828,-0.08706295,-0.007
|
|---|
| 9920 | 72564,-0.05759384,0.39629882,-0.00001897,-0.00000125,0.00000923,0.0001
|
|---|
| 9921 | 9425,-0.00009272,0.00001367,-0.00097189,0.00013753,-0.00040959,0.00028
|
|---|
| 9922 | 495,-0.00000104,0.00007005,-0.00000918,-0.00000959,-0.00000363,0.00010
|
|---|
| 9923 | 582,-0.00002136,0.00001382,0.00003528,-0.00000400,0.00002769,-0.000027
|
|---|
| 9924 | 06,-0.00001274,-0.00004483,-0.00006412,0.00005103,0.00006477,0.0000498
|
|---|
| 9925 | 0,-0.00001034,-0.00001175,0.00002662,0.00000002,0.00000830,0.00062460,
|
|---|
| 9926 | 0.00091140,-0.00022478,0.00480630,0.00066820,-0.00174194,0.00103641,-0
|
|---|
| 9927 | .00224963,0.00174223,-0.00224633,-0.00321763,0.00358025,0.00031033,0.0
|
|---|
| 9928 | 0018962,-0.00004800,-0.00063644,-0.00082976,0.00073142,0.00506819,0.01
|
|---|
| 9929 | 092024,0.00343737,-0.00314859,0.00261161,-0.00216778,0.01761133,0.0120
|
|---|
| 9930 | 3432,-0.07998876,0.27807967,-0.25454914,0.61266483,0.00002157,0.000001
|
|---|
| 9931 | 50,0.00000247,-0.00009254,0.00005128,-0.00002577,0.00049522,-0.0001279
|
|---|
| 9932 | 1,0.00023615,-0.00011562,0.00000048,-0.00005348,-0.00000776,0.00000171
|
|---|
| 9933 | ,0.00000400,-0.00005525,0.00001229,0.00000151,-0.00001771,0.00000101,-
|
|---|
| 9934 | 0.00001480,0.00001017,0.00000639,0.00002997,0.00002457,-0.00001547,-0.
|
|---|
| 9935 | 00001434,-0.00002392,0.00000408,0.00000592,-0.00001363,0.00000070,-0.0
|
|---|
| 9936 | 0000241,-0.00089327,-0.00064588,-0.00019362,-0.00111102,-0.00048159,0.
|
|---|
| 9937 | 00048394,-0.00191894,-0.00147729,0.00057267,0.00022410,0.00047958,-0.0
|
|---|
| 9938 | 0041494,-0.00008129,-0.00003988,0.00003065,0.00015206,0.00028833,-0.00
|
|---|
| 9939 | 017975,0.00013879,0.00065303,0.00090390,0.00005337,0.00106678,-0.00069
|
|---|
| 9940 | 433,-0.01030784,-0.01965158,0.00672617,-0.11506151,-0.01789028,-0.0040
|
|---|
| 9941 | 9092,0.67208097,0.00000025,0.00000041,0.00000497,0.00001996,-0.0000044
|
|---|
| 9942 | 3,-0.00000560,-0.00004988,-0.00001127,0.00003321,0.00000007,0.00000026
|
|---|
| 9943 | ,-0.00001133,-0.00000328,0.00000363,0.00000804,0.00000646,0.00000065,0
|
|---|
| 9944 | .00000077,0.00000181,-0.00000067,0.00000106,-0.00000364,-0.00000077,0.
|
|---|
| 9945 | 00000209,-0.00001065,0.00000433,0.00001030,0.00000204,-0.00000145,-0.0
|
|---|
| 9946 | 0000091,0.00000096,-0.00000105,0.00000104,-0.00032559,-0.00005711,0.00
|
|---|
| 9947 | 014390,0.00087753,0.00011595,-0.00014953,-0.00084433,-0.00134564,0.000
|
|---|
| 9948 | 98530,-0.00072151,-0.00072812,0.00040796,0.00004746,-0.00002300,-0.000
|
|---|
| 9949 | 02246,-0.00015406,-0.00007548,0.00025437,0.00146535,-0.00122009,-0.000
|
|---|
| 9950 | 98708,-0.00033581,0.00081041,-0.00142535,-0.01388103,-0.00683217,0.017
|
|---|
| 9951 | 74048,-0.04385417,-0.13210133,0.04209563,0.19853028,0.42191548,0.00000
|
|---|
| 9952 | 736,-0.00000067,-0.00000367,-0.00006593,0.00003037,-0.00000565,0.00033
|
|---|
| 9953 | 141,-0.00003442,0.00012308,-0.00008942,-0.00000091,-0.00001823,0.00000
|
|---|
| 9954 | 382,0.00000222,-0.00000097,-0.00003548,0.00000691,-0.00000411,-0.00001
|
|---|
| 9955 | 152,0.00000131,-0.00000910,0.00000966,0.00000546,0.00001472,0.00002317
|
|---|
| 9956 | ,-0.00001757,-0.00002275,-0.00001611,0.00000357,0.00000403,-0.00000879
|
|---|
| 9957 | ,0.00000021,-0.00000284,-0.00012048,-0.00023229,-0.00000946,-0.0017501
|
|---|
| 9958 | 8,-0.00017627,0.00065202,-0.00022534,0.00074363,-0.00067350,0.00089601
|
|---|
| 9959 | ,0.00076067,-0.00094352,-0.00012851,-0.00002890,-0.00002529,0.00024067
|
|---|
| 9960 | ,0.00029558,-0.00025912,0.00022381,-0.00147840,-0.00132811,0.00080878,
|
|---|
| 9961 | -0.00083464,0.00053138,0.00021803,0.01441026,0.00138365,0.02385473,0.0
|
|---|
| 9962 | 5587973,-0.11878324,0.08545164,-0.21354977,0.39843455,-0.00004777,-0.0
|
|---|
| 9963 | 0000121,0.00001437,0.00032667,-0.00015385,0.00003156,-0.00156595,0.000
|
|---|
| 9964 | 21757,-0.00058472,0.00037874,-0.00000072,0.00010241,-0.00000184,0.0000
|
|---|
| 9965 | 0321,0.00001319,0.00017182,-0.00003246,0.00000860,0.00005642,-0.000004
|
|---|
| 9966 | 41,0.00004556,-0.00004419,-0.00001718,-0.00006691,-0.00010870,0.000066
|
|---|
| 9967 | 94,0.00009494,0.00007430,-0.00001629,-0.00001925,0.00004253,-0.0000033
|
|---|
| 9968 | 7,0.00001215,0.00109586,0.00137686,0.00033453,0.00725680,0.00117667,-0
|
|---|
| 9969 | .00214135,0.00059185,-0.00245292,0.00214870,-0.00367069,-0.00371188,0.
|
|---|
| 9970 | 00336069,0.00048223,0.00009992,-0.00000848,-0.00101858,-0.00122374,0.0
|
|---|
| 9971 | 0126634,-0.00059669,0.00038955,0.00005730,-0.00269830,0.00219158,-0.00
|
|---|
| 9972 | 284286,0.02710715,-0.01891333,0.03594804,0.00381897,0.03262531,-0.0336
|
|---|
| 9973 | 5754,-0.22926075,0.00878398,-0.09565812,0.56939704,-0.00005911,0.00000
|
|---|
| 9974 | 855,0.00000423,0.00032058,-0.00016359,0.00006301,-0.00170568,0.0002165
|
|---|
| 9975 | 3,-0.00065029,0.00037248,0.00000778,0.00012666,0.00001398,0.00000822,0
|
|---|
| 9976 | .00000923,0.00017980,-0.00004003,-0.00000098,0.00005885,-0.00000375,0.
|
|---|
| 9977 | 00004815,-0.00004295,-0.00003138,-0.00009574,-0.00010649,0.00006303,0.
|
|---|
| 9978 | 00008369,0.00007771,-0.00001553,-0.00002035,0.00004532,-0.00000453,0.0
|
|---|
| 9979 | 0001058,0.00129467,0.00221281,0.00016077,0.00685230,0.00108919,-0.0021
|
|---|
| 9980 | 9074,0.00503399,0.00225106,0.00047729,-0.00355819,-0.00334845,0.003217
|
|---|
| 9981 | 64,0.00040087,0.00008725,0.00002851,-0.00100898,-0.00122149,0.00103867
|
|---|
| 9982 | ,0.00044045,0.00094548,-0.00092798,-0.00165705,-0.00110125,-0.00012719
|
|---|
| 9983 | ,-0.00266878,-0.04554288,0.04492657,0.02542094,0.01014578,0.00476213,-
|
|---|
| 9984 | 0.01747339,-0.10672658,0.02915995,0.10150547,0.47555885,0.00003752,-0.
|
|---|
| 9985 | 00000927,-0.00000038,-0.00016799,0.00007974,-0.00003730,0.00091565,-0.
|
|---|
| 9986 | 00007612,0.00037347,-0.00018703,-0.00000986,-0.00007852,-0.00001835,-0
|
|---|
| 9987 | .00000535,-0.00000479,-0.00009463,0.00002146,0.00000759,-0.00003114,0.
|
|---|
| 9988 | 00000215,-0.00002570,0.00002025,0.00002123,0.00005735,0.00005213,-0.00
|
|---|
| 9989 | 002823,-0.00003981,-0.00004110,0.00000808,0.00001062,-0.00002432,0.000
|
|---|
| 9990 | 00294,-0.00000492,-0.00085465,-0.00126434,0.00021372,-0.00328442,-0.00
|
|---|
| 9991 | 068014,0.00100864,-0.00483057,-0.00263700,0.00144712,0.00167247,0.0016
|
|---|
| 9992 | 5666,-0.00130785,-0.00021748,-0.00003143,-0.00005803,0.00053466,0.0005
|
|---|
| 9993 | 4643,-0.00050498,-0.00010785,-0.00123390,0.00043820,0.00054555,0.00180
|
|---|
| 9994 | 707,-0.00170412,0.01878679,0.03785484,-0.03163404,-0.02603283,0.008586
|
|---|
| 9995 | 51,-0.02199017,-0.06706356,0.04325756,-0.15333335,0.11254944,-0.283087
|
|---|
| 9996 | 58,0.52144317,-0.00000369,-0.00001191,-0.00003158,-0.00011559,0.000055
|
|---|
| 9997 | 52,0.00003449,0.00022969,0.00007746,-0.00024975,-0.00000271,-0.0000200
|
|---|
| 9998 | 5,-0.00002231,-0.00000746,-0.00000657,0.00000035,-0.00001050,0.0000037
|
|---|
| 9999 | 6,-0.00000070,-0.00001523,-0.00000003,-0.00000608,0.00000673,0.0000029
|
|---|
| 10000 | 3,0.00000456,0.00001171,-0.00000027,-0.00000196,-0.00000973,0.00000179
|
|---|
| 10001 | ,0.00000225,-0.00000525,0.00000292,-0.00000074,-0.00087717,-0.00017441
|
|---|
| 10002 | ,-0.00014598,0.00064455,0.00163845,-0.00258696,0.00007599,0.00023422,-
|
|---|
| 10003 | 0.00014375,-0.01789652,-0.00730522,-0.00249960,-0.25898019,-0.11447452
|
|---|
| 10004 | ,-0.03188459,0.00020481,0.00038258,0.00008899,-0.00086426,-0.00073327,
|
|---|
| 10005 | 0.00061582,-0.00031347,-0.00039517,0.00013794,0.00048386,0.00028639,-0
|
|---|
| 10006 | .00003755,-0.00000942,-0.00005831,-0.00003352,-0.00003862,0.00000697,-
|
|---|
| 10007 | 0.00000481,0.00005848,0.00002362,0.00002312,0.28040127,0.00000009,0.00
|
|---|
| 10008 | 002101,0.00002679,0.00011887,-0.00003538,-0.00001158,-0.00021138,-0.00
|
|---|
| 10009 | 013936,0.00030590,-0.00000352,0.00002413,-0.00000110,0.00000809,0.0000
|
|---|
| 10010 | 0455,0.00000763,0.00001122,-0.00000402,-0.00000359,0.00001176,-0.00000
|
|---|
| 10011 | 135,0.00000468,-0.00000508,-0.00000584,-0.00000265,-0.00000752,-0.0000
|
|---|
| 10012 | 0711,-0.00000278,0.00000481,-0.00000060,-0.00000180,0.00000297,-0.0000
|
|---|
| 10013 | 0276,0.,0.00102179,0.00000720,0.00033193,0.00093238,-0.00212079,0.0032
|
|---|
| 10014 | 0962,-0.00019603,-0.00010538,-0.00000955,0.01740142,0.00988284,0.00033
|
|---|
| 10015 | 729,-0.11849785,-0.11000038,-0.01819304,-0.00027713,-0.00044699,0.0003
|
|---|
| 10016 | 5166,-0.00070633,-0.00051966,0.00036237,0.00038337,0.00035205,-0.00032
|
|---|
| 10017 | 859,-0.00044111,-0.00048095,0.00009829,-0.00021716,-0.00009893,-0.0001
|
|---|
| 10018 | 2890,0.00008745,0.00003516,0.00004709,-0.00025775,-0.00013929,0.000059
|
|---|
| 10019 | 03,0.12383270,0.11642556,-0.00000682,-0.00003037,-0.00002515,-0.000141
|
|---|
| 10020 | 11,0.00004980,0.00003427,0.00029726,0.00032325,-0.00028136,-0.00003658
|
|---|
| 10021 | ,-0.00002021,-0.00002697,0.00001347,-0.00001032,-0.00000217,-0.0000307
|
|---|
| 10022 | 6,0.00000963,-0.00001345,-0.00001709,0.00000072,-0.00000845,0.00000943
|
|---|
| 10023 | ,0.00000794,0.00000041,0.00001831,-0.00000580,-0.00000511,-0.00001147,
|
|---|
| 10024 | 0.00000325,0.00000425,-0.00000662,0.00000193,-0.00000137,-0.00139704,0
|
|---|
| 10025 | .00016522,0.00001817,-0.00074359,0.00311054,-0.00264157,0.00023211,0.0
|
|---|
| 10026 | 0020673,-0.00007807,-0.02159895,-0.01405176,-0.00271045,-0.02845073,-0
|
|---|
| 10027 | .01530497,-0.05261761,0.00043214,0.00070150,-0.00011717,-0.00000599,0.
|
|---|
| 10028 | 00029574,-0.00010948,-0.00042950,-0.00056280,0.00035403,0.00092393,0.0
|
|---|
| 10029 | 0056075,-0.00022795,0.00015942,0.00003844,0.00010402,-0.00012165,-0.00
|
|---|
| 10030 | 003459,-0.00003386,0.00026607,0.00015225,-0.00000808,0.03656917,0.0163
|
|---|
| 10031 | 1022,0.05403555,0.00001486,0.00003250,-0.00000973,-0.00009747,0.000003
|
|---|
| 10032 | 52,-0.00000785,0.00033460,-0.00014206,0.00015026,-0.00006226,0.0000037
|
|---|
| 10033 | 1,-0.00000731,-0.00001829,-0.00000519,0.00000801,-0.00002614,0.0000049
|
|---|
| 10034 | 8,0.00000500,-0.00001101,0.00000198,-0.00000722,0.00000639,-0.00001017
|
|---|
| 10035 | ,0.00001389,0.00000070,-0.00000920,0.00000166,-0.00001384,0.00000380,0
|
|---|
| 10036 | .00000184,-0.00000646,-0.00000361,-0.00000082,-0.00015382,0.00015440,-
|
|---|
| 10037 | 0.00221878,0.00030285,0.00031604,0.00054450,-0.00006461,0.00019084,-0.
|
|---|
| 10038 | 00002840,-0.00444283,0.01749187,0.00559892,-0.05398924,0.04589161,0.01
|
|---|
| 10039 | 391152,-0.00001296,0.00050723,-0.00018639,-0.00136489,-0.00063088,-0.0
|
|---|
| 10040 | 0006359,-0.00005830,-0.00074700,-0.00043566,0.00044999,-0.00010400,0.0
|
|---|
| 10041 | 0032248,-0.00019961,-0.00017090,-0.00017220,0.00000449,0.00001166,0.00
|
|---|
| 10042 | 005829,-0.00015382,-0.00012185,0.00011538,0.00777135,-0.02617723,-0.00
|
|---|
| 10043 | 907909,0.05595623,-0.00004063,-0.00000609,0.00001649,0.00010353,-0.000
|
|---|
| 10044 | 00761,0.00001839,-0.00027384,0.00008020,-0.00011409,0.00001748,0.00003
|
|---|
| 10045 | 011,0.00004686,0.00006067,0.00000326,0.00001525,0.00002295,-0.00001050
|
|---|
| 10046 | ,-0.00004231,0.00001067,-0.00000046,0.00000736,-0.00000715,-0.00000021
|
|---|
| 10047 | ,-0.00000998,-0.00000925,-0.00000676,-0.00000611,0.00001462,0.00000380
|
|---|
| 10048 | ,-0.00000071,0.00000566,-0.00000130,0.,0.00054886,-0.00009672,0.000883
|
|---|
| 10049 | 68,-0.00202274,-0.00040875,-0.00025936,0.00027593,-0.00025999,0.000209
|
|---|
| 10050 | 19,0.00385635,-0.01582317,0.00059862,0.04491025,-0.27564053,-0.0789609
|
|---|
| 10051 | 0,-0.00013667,0.00016123,0.00036209,0.00217562,0.00101763,-0.00021156,
|
|---|
| 10052 | -0.00048900,0.00035497,0.00019574,-0.00019305,0.00030382,-0.00052757,0
|
|---|
| 10053 | .00037432,0.00001622,0.00007856,-0.00008028,0.00002860,-0.00004618,0.0
|
|---|
| 10054 | 0027104,0.00026315,-0.00010998,0.00337997,-0.01227491,-0.00437408,-0.0
|
|---|
| 10055 | 5133177,0.30044130,0.00001471,0.00002856,-0.00000781,-0.00009998,0.000
|
|---|
| 10056 | 00007,0.00000411,0.00031578,-0.00016252,0.00014303,-0.00005869,0.00002
|
|---|
| 10057 | 904,-0.00003072,-0.00001099,-0.00000072,0.00000594,-0.00003273,0.00000
|
|---|
| 10058 | 602,0.00000356,-0.00001249,0.00000249,-0.00000910,0.00000752,-0.000006
|
|---|
| 10059 | 76,0.00001372,-0.00000306,-0.00001581,-0.00000537,-0.00001642,0.000002
|
|---|
| 10060 | 99,0.00000292,-0.00000817,-0.00000341,-0.00000152,-0.00015687,-0.00009
|
|---|
| 10061 | 599,-0.00161998,0.00051705,-0.00017351,0.00148173,-0.00034685,0.000455
|
|---|
| 10062 | 05,-0.00015510,-0.00356980,0.02566601,0.00694788,0.01358989,-0.0767854
|
|---|
| 10063 | 4,-0.06957719,-0.00045019,0.00016114,0.00063540,-0.00190218,-0.0003159
|
|---|
| 10064 | 4,-0.00170856,0.00091212,-0.00089749,-0.00067273,0.00048181,-0.0001034
|
|---|
| 10065 | 0,0.00038878,-0.00042119,-0.00010183,-0.00016821,0.00005655,-0.0000157
|
|---|
| 10066 | 7,0.00006010,-0.00025751,-0.00023515,0.00012825,0.00113031,-0.00280952
|
|---|
| 10067 | ,-0.00216279,-0.01386375,0.08193151,0.07485921,0.00001650,-0.00000049,
|
|---|
| 10068 | 0.00001733,-0.00000157,-0.00000028,-0.00003853,0.00027829,0.00018007,0
|
|---|
| 10069 | .00035413,-0.00009571,-0.00002764,-0.00001986,-0.00000307,-0.00001275,
|
|---|
| 10070 | 0.00000805,-0.00003000,0.00000954,-0.00000049,-0.00000119,-0.00000004,
|
|---|
| 10071 | -0.00000425,0.00000531,-0.00000041,0.00000460,0.00001096,-0.00000347,-
|
|---|
| 10072 | 0.00000319,-0.00000990,0.00000195,0.00000133,-0.00000358,-0.00000191,-
|
|---|
| 10073 | 0.00000090,-0.00042890,0.00058284,-0.00068266,0.00042875,-0.00045021,0
|
|---|
| 10074 | .00086217,-0.00016762,-0.00014979,-0.00023828,0.01033073,-0.00035409,-
|
|---|
| 10075 | 0.01870166,-0.11209999,-0.00615413,0.11367768,0.00027836,0.00007134,-0
|
|---|
| 10076 | .00050087,-0.00200373,0.00117907,-0.00089832,0.00010934,0.00104936,0.0
|
|---|
| 10077 | 0057644,0.00058721,0.00016273,0.00020461,-0.00030401,0.00005605,0.0000
|
|---|
| 10078 | 1519,0.00001035,-0.00005290,-0.00000087,-0.00007358,-0.00013057,0.0000
|
|---|
| 10079 | 4664,-0.01080484,0.00144699,0.02424694,-0.00319949,-0.00075339,0.00411
|
|---|
| 10080 | 906,0.11743472,0.00000399,0.00000239,-0.00000788,0.00000572,-0.0000091
|
|---|
| 10081 | 5,-0.00000286,-0.00010417,-0.00005017,-0.00011615,0.00004003,-0.000012
|
|---|
| 10082 | 53,0.00003960,0.00000436,0.00000524,-0.00000567,0.00001367,-0.00000374
|
|---|
| 10083 | ,0.00000385,0.00000377,-0.00000072,0.00000391,-0.00000427,-0.00000337,
|
|---|
| 10084 | -0.00000718,-0.00000371,0.00000050,0.00000318,0.00000759,-0.00000030,-
|
|---|
| 10085 | 0.00000117,0.00000317,-0.00000106,0.00000051,0.00026546,-0.00009940,-0
|
|---|
| 10086 | .00015631,-0.00122952,0.00054521,-0.00089268,0.00035516,-0.00006739,0.
|
|---|
| 10087 | 00047456,-0.00862048,-0.00404777,0.01726617,-0.00660242,-0.04363419,0.
|
|---|
| 10088 | 00946261,0.00019198,0.00031390,-0.00023368,0.00230707,-0.00021652,0.00
|
|---|
| 10089 | 093341,-0.00059426,-0.00096570,-0.00037133,-0.00005732,0.00023692,-0.0
|
|---|
| 10090 | 0023864,0.00025172,0.00007729,0.00014660,-0.00006101,-0.00000305,-0.00
|
|---|
| 10091 | 005654,0.00022194,0.00017099,-0.00008713,-0.00569523,-0.00068290,0.014
|
|---|
| 10092 | 09024,0.01505307,0.00240520,-0.02689522,0.00490436,0.04696531,0.000007
|
|---|
| 10093 | 30,0.00000401,0.00002191,-0.00001413,-0.00000129,-0.00001804,0.0002157
|
|---|
| 10094 | 2,0.00013656,0.00029681,-0.00007188,0.00001453,-0.00006036,-0.00001680
|
|---|
| 10095 | ,-0.00001674,0.00000928,-0.00003173,0.00001275,-0.00000051,-0.00000471
|
|---|
| 10096 | ,0.00000079,-0.00000628,0.00000902,0.00000392,0.00001185,-0.00000400,0
|
|---|
| 10097 | .00000511,0.00000959,-0.00001294,0.00000102,0.00000182,-0.00000505,-0.
|
|---|
| 10098 | 00000233,0.,-0.00099792,-0.00001474,-0.00049482,0.00151256,0.00042949,
|
|---|
| 10099 | 0.00160690,-0.00045348,-0.00005130,-0.00053420,0.00900365,0.00281880,-
|
|---|
| 10100 | 0.02000143,0.11359552,0.01039982,-0.25100994,0.00023191,0.00006846,-0.
|
|---|
| 10101 | 00063043,-0.00313302,-0.00024319,-0.00116909,0.00112429,0.00117104,0.0
|
|---|
| 10102 | 0100669,0.00067320,-0.00023305,0.00057421,-0.00059085,-0.00007400,-0.0
|
|---|
| 10103 | 0016117,0.00008016,-0.00004407,0.00007079,-0.00035594,-0.00034212,0.00
|
|---|
| 10104 | 016644,-0.00257117,0.00021465,0.00615908,0.00476096,0.00021212,-0.0081
|
|---|
| 10105 | 0925,-0.12300887,-0.01393572,0.27281096,-0.00010078,0.00002582,0.00000
|
|---|
| 10106 | 294,0.00011886,-0.00004517,0.00020357,-0.00012855,0.00023344,-0.000038
|
|---|
| 10107 | 72,-0.00001001,0.00020159,-0.00012666,0.00014943,0.00006138,0.00006362
|
|---|
| 10108 | ,0.00001135,-0.00002217,-0.00009580,-0.00000325,0.00001263,-0.00000801
|
|---|
| 10109 | ,0.00000014,-0.00001100,-0.00001414,-0.00003605,-0.00003736,-0.0000623
|
|---|
| 10110 | 7,-0.00001339,0.00000256,0.00000563,-0.00001175,-0.00000365,-0.0000071
|
|---|
| 10111 | 6,-0.00213351,-0.00256931,0.00027191,0.00398829,-0.00734914,0.01335289
|
|---|
| 10112 | ,-0.00028467,-0.00013658,-0.00000961,0.00007351,-0.00027420,0.00054889
|
|---|
| 10113 | ,-0.00080649,-0.00025498,0.00016644,-0.07137968,0.03263132,-0.07478633
|
|---|
| 10114 | ,-0.00012899,0.00021459,-0.00017017,0.00090761,-0.00038272,0.00065238,
|
|---|
| 10115 | 0.00010694,-0.00007917,0.00015644,-0.00012291,0.00000013,-0.00001525,0
|
|---|
| 10116 | .00002320,-0.00001146,0.00000863,-0.00007894,-0.00006920,0.00002972,0.
|
|---|
| 10117 | 00003333,-0.00002916,-0.00008829,-0.00111346,-0.00027110,-0.00010406,-
|
|---|
| 10118 | 0.00049043,-0.00041589,-0.00047214,0.07335633,-0.00004759,0.00003086,0
|
|---|
| 10119 | .00004352,0.00023183,-0.00004145,0.00005329,-0.00121779,0.00016097,-0.
|
|---|
| 10120 | 00015366,0.00011192,0.00009529,0.00000261,0.00003351,0.00000529,0.0000
|
|---|
| 10121 | 1241,0.00006105,-0.00000999,-0.00002884,0.00002521,-0.00000600,0.00001
|
|---|
| 10122 | 541,-0.00001526,-0.00001274,-0.00001291,-0.00003870,-0.00001961,0.0000
|
|---|
| 10123 | 2030,0.00002698,-0.00000738,-0.00000604,0.00001291,-0.00000590,0.00000
|
|---|
| 10124 | 231,-0.00518423,-0.00531659,0.00033587,0.01181385,-0.01834294,0.030161
|
|---|
| 10125 | 53,-0.00087358,-0.00106841,0.00069204,0.00072606,0.00090143,0.00089927
|
|---|
| 10126 | ,-0.00017309,0.00034207,0.00016122,0.02610626,-0.08621968,0.08496530,-
|
|---|
| 10127 | 0.00013780,-0.00011725,-0.00010606,0.00262076,0.00016003,0.00081123,-0
|
|---|
| 10128 | .00014912,-0.00005606,-0.00000423,0.00012901,0.00002887,0.00006299,-0.
|
|---|
| 10129 | 00002854,-0.00000653,-0.00002026,0.00006749,0.00010513,-0.00006014,0.0
|
|---|
| 10130 | 0011279,0.00001264,-0.00018973,-0.00013790,0.00021121,-0.00002489,-0.0
|
|---|
| 10131 | 0045473,-0.00027003,-0.00065289,-0.02864341,0.10046617,0.00001862,-0.0
|
|---|
| 10132 | 0000195,-0.00000208,-0.00002231,0.00000251,-0.00002589,0.00021258,-0.0
|
|---|
| 10133 | 0015704,0.00004758,-0.00003736,0.00001771,0.00001354,-0.00000372,0.000
|
|---|
| 10134 | 00052,-0.00001000,-0.00001218,0.00000333,0.00000714,-0.00000195,-0.000
|
|---|
| 10135 | 00121,-0.00000169,-0.00000012,0.00000151,0.00000217,-0.00000192,0.0000
|
|---|
| 10136 | 0160,-0.00003788,-0.00000293,0.00000227,0.00000105,-0.00000188,0.00000
|
|---|
| 10137 | 068,-0.00000118,0.00046854,-0.00082368,0.00180029,0.00160272,0.0018228
|
|---|
| 10138 | 1,-0.00038806,0.00002504,0.00007637,-0.00010808,-0.00094843,0.00034265
|
|---|
| 10139 | ,-0.00012766,-0.00116640,-0.00032633,0.00034764,-0.07076267,0.09441997
|
|---|
| 10140 | ,-0.26987813,0.00021682,0.00008147,-0.00011659,-0.00026999,-0.00015025
|
|---|
| 10141 | ,0.00032279,0.00012204,0.00003638,0.00003645,-0.00008791,-0.00000371,-
|
|---|
| 10142 | 0.00002571,0.00000816,-0.00000770,0.00000731,-0.00003246,-0.00003822,0
|
|---|
| 10143 | .00001767,0.00001871,-0.00033733,-0.00004050,0.00023402,-0.00042271,-0
|
|---|
| 10144 | .00020118,-0.00039383,-0.00022175,-0.00027895,0.07818954,-0.10167631,0
|
|---|
| 10145 | .28524831,-0.00013612,0.00002054,-0.00001100,0.00011160,-0.00006112,0.
|
|---|
| 10146 | 00012315,-0.00043970,0.00009509,0.00000891,-0.00007221,0.00024379,0.00
|
|---|
| 10147 | 001668,0.00020110,0.00003568,0.00004330,0.00003271,-0.00002763,-0.0001
|
|---|
| 10148 | 2423,0.00000158,0.00000830,-0.00000544,0.00000591,-0.00000268,-0.00002
|
|---|
| 10149 | 320,0.00001120,-0.00014323,-0.00013545,-0.00000532,0.00000409,0.000006
|
|---|
| 10150 | 18,-0.00001023,-0.00000048,-0.00001121,0.00017181,0.00115273,-0.000365
|
|---|
| 10151 | 33,0.00285902,-0.01383235,-0.01254787,0.00017423,-0.00036107,0.0003742
|
|---|
| 10152 | 1,0.00356083,-0.00031448,-0.00191005,0.00036566,-0.00020205,0.00007650
|
|---|
| 10153 | ,-0.08653925,0.05349912,0.07288607,-0.00027426,-0.00029443,0.00138092,
|
|---|
| 10154 | -0.00068997,0.00026467,-0.00034923,-0.00032096,-0.00017491,-0.00004429
|
|---|
| 10155 | ,0.00027926,0.00001997,0.00008151,-0.00002121,0.00002632,-0.00001981,0
|
|---|
| 10156 | .00010683,0.00008945,-0.00004720,-0.00005668,0.00007793,0.00006430,-0.
|
|---|
| 10157 | 00016862,0.00019942,-0.00000129,0.00007191,0.00006635,0.00000143,0.003
|
|---|
| 10158 | 57078,-0.00609599,-0.00766437,0.08542982,-0.00005664,0.00002525,0.0000
|
|---|
| 10159 | 2672,0.00013245,-0.00005425,0.00005879,-0.00003276,-0.00016325,0.00001
|
|---|
| 10160 | 216,-0.00000375,0.00008027,0.00004538,0.00004986,0.00000596,0.00001850
|
|---|
| 10161 | ,0.00002325,-0.00001665,-0.00004632,0.00000815,-0.00000251,0.00000494,
|
|---|
| 10162 | -0.00000809,-0.00001106,-0.00001281,-0.00007384,-0.00002583,-0.0000228
|
|---|
| 10163 | 7,0.00000989,0.00000153,-0.00000117,0.00000429,-0.00000077,-0.00000089
|
|---|
| 10164 | ,0.00085279,0.00351389,-0.00289377,-0.00472789,-0.03389207,-0.02072225
|
|---|
| 10165 | ,0.00069197,-0.00106324,0.00133203,0.00927249,0.00264688,-0.00119946,-
|
|---|
| 10166 | 0.00015397,0.00019543,-0.00022403,0.05304136,-0.12374485,-0.10613335,-
|
|---|
| 10167 | 0.00021430,-0.00272170,0.00336307,-0.00344533,0.00025914,-0.00157955,-
|
|---|
| 10168 | 0.00167388,-0.00010662,-0.00088440,0.00144428,0.00023847,0.00045276,-0
|
|---|
| 10169 | .00013392,0.00010402,-0.00016494,0.00074380,0.00068249,-0.00034048,-0.
|
|---|
| 10170 | 00002628,0.00003713,-0.00005781,-0.00019304,0.00000156,-0.00011867,-0.
|
|---|
| 10171 | 00012136,0.00001098,-0.00004457,-0.00516600,0.00902142,0.00890408,-0.0
|
|---|
| 10172 | 5143884,0.14505319,-0.00000127,0.00000785,-0.00000583,0.00000708,-0.00
|
|---|
| 10173 | 001779,0.00000974,-0.00027193,-0.00011675,-0.00014182,0.00000798,0.000
|
|---|
| 10174 | 05362,0.00002411,0.00001318,0.00000765,0.00000377,0.00002118,-0.000007
|
|---|
| 10175 | 40,-0.00000319,0.00000744,0.00000476,0.00000477,-0.00000849,-0.0000108
|
|---|
| 10176 | 1,-0.00001189,-0.00002405,0.00001284,-0.00000722,0.00000984,0.00000049
|
|---|
| 10177 | ,-0.00000113,0.00000305,-0.00000384,0.00000077,-0.00082359,-0.00079085
|
|---|
| 10178 | ,0.00197378,-0.00400008,0.00219442,0.00616976,0.00002857,-0.00086314,0
|
|---|
| 10179 | .00061639,0.00058922,0.00030314,0.00042149,-0.00012542,0.00016755,-0.0
|
|---|
| 10180 | 0007881,0.07127214,-0.10842342,-0.20293594,0.00043448,-0.00044317,0.00
|
|---|
| 10181 | 020896,0.00016616,0.00071319,-0.00048724,-0.00010938,0.00010075,-0.000
|
|---|
| 10182 | 14853,0.00012255,0.00003962,0.00006725,-0.00003229,-0.00000114,-0.0000
|
|---|
| 10183 | 2912,0.00011263,0.00012226,-0.00007069,-0.00003557,0.00002894,0.000053
|
|---|
| 10184 | 18,-0.00023634,-0.00003284,-0.00022344,0.00012589,0.00003282,0.0000717
|
|---|
| 10185 | 1,0.01116056,-0.01522579,-0.01783252,-0.07705215,0.12034213,0.21026748
|
|---|
| 10186 | ,-0.00026778,0.00005579,0.00004526,0.00033537,-0.00015649,0.00048363,0
|
|---|
| 10187 | .00029964,0.00102861,-0.00063771,-0.00034921,0.00084724,-0.00002288,0.
|
|---|
| 10188 | 00006638,0.00017828,0.00004325,0.00000071,-0.00003402,-0.00021180,0.00
|
|---|
| 10189 | 000129,0.00003005,-0.00000068,-0.00000128,-0.00001314,-0.00001192,-0.0
|
|---|
| 10190 | 0004706,0.00024707,-0.00007297,-0.00000158,-0.00003242,0.00000234,-0.0
|
|---|
| 10191 | 0000381,-0.00001090,-0.00000266,-0.00054221,0.00051574,-0.00043034,-0.
|
|---|
| 10192 | 01227238,-0.00543314,-0.00238329,0.00021881,-0.00032628,0.00030664,0.0
|
|---|
| 10193 | 0193176,-0.00046429,0.00158669,0.00010631,-0.00008876,0.00019383,-0.32
|
|---|
| 10194 | 693925,0.01423107,-0.00746438,-0.00032481,-0.00034714,-0.00010388,-0.0
|
|---|
| 10195 | 0049795,0.00027609,-0.00027140,-0.00034515,0.00001626,-0.00020844,0.00
|
|---|
| 10196 | 030083,0.00005128,0.00011243,-0.00004220,0.00001124,-0.00003669,0.0001
|
|---|
| 10197 | 6618,0.00015323,-0.00007083,-0.00003022,0.00002413,-0.00003209,0.00007
|
|---|
| 10198 | 769,0.00003504,0.00001137,0.00001012,0.00003269,0.00002513,-0.00571224
|
|---|
| 10199 | ,0.00092618,0.00036398,-0.00835317,0.00136058,-0.00119417,0.35237999,-
|
|---|
| 10200 | 0.00021222,0.00001015,0.00000259,0.00018427,-0.00005219,0.00012282,-0.
|
|---|
| 10201 | 00063566,-0.00108478,0.00079763,0.00044447,-0.00063240,0.00008700,0.00
|
|---|
| 10202 | 058038,0.00003474,0.00011045,0.00003766,-0.00007672,-0.00029169,-0.000
|
|---|
| 10203 | 00402,-0.00000855,-0.00002650,-0.00000441,0.00000893,-0.00006328,-0.00
|
|---|
| 10204 | 009825,-0.00061386,-0.00024408,-0.00003149,0.00004753,0.00002577,-0.00
|
|---|
| 10205 | 004102,0.00000749,-0.00003429,0.00032065,0.00206475,-0.00046352,-0.040
|
|---|
| 10206 | 55748,-0.00564157,-0.00542477,0.00025956,-0.00009940,-0.00004979,0.000
|
|---|
| 10207 | 36748,-0.00470979,0.00386255,0.00036233,0.00010161,0.00025596,0.025381
|
|---|
| 10208 | 94,-0.04961403,0.00102389,-0.00131289,-0.00034823,-0.00077729,-0.00082
|
|---|
| 10209 | 811,-0.00007853,0.00007500,-0.00043203,0.00002257,-0.00022512,0.000302
|
|---|
| 10210 | 56,0.00005107,0.00013682,-0.00004687,0.00000376,-0.00004049,0.00016621
|
|---|
| 10211 | ,0.00014379,-0.00006163,-0.00006529,0.00012358,-0.00005146,-0.00022273
|
|---|
| 10212 | ,0.00011148,-0.00005022,0.00004935,-0.00003196,-0.00008901,0.01216485,
|
|---|
| 10213 | -0.00006344,-0.00149331,0.01685464,0.00059906,0.00212955,-0.01265508,0
|
|---|
| 10214 | .06053664,0.00007083,0.00004051,-0.00004465,-0.00006225,-0.00005503,-0
|
|---|
| 10215 | .00022114,-0.00026060,0.00047679,-0.00013908,-0.00016605,0.00039618,0.
|
|---|
| 10216 | 00035062,-0.00007137,0.00005149,-0.00010429,0.00003855,-0.00000614,0.0
|
|---|
| 10217 | 0006500,0.00001765,-0.00000311,0.00001634,-0.00000196,-0.00000103,0.00
|
|---|
| 10218 | 000307,0.00004489,-0.00028532,-0.00012803,0.00002719,-0.00000058,-0.00
|
|---|
| 10219 | 000373,0.00000988,-0.00000696,-0.00000327,0.00085729,-0.00029690,0.000
|
|---|
| 10220 | 20449,0.00230713,0.00254847,-0.00061227,-0.00008895,-0.00009858,0.0001
|
|---|
| 10221 | 3495,-0.00071232,0.00040430,0.00022601,-0.00032056,-0.00025542,-0.0000
|
|---|
| 10222 | 8031,-0.00831466,-0.00213476,-0.04998186,0.00007540,0.00011839,-0.0000
|
|---|
| 10223 | 2167,0.00028190,0.00013051,-0.00013996,-0.00000515,0.00003242,-0.00007
|
|---|
| 10224 | 514,0.00005731,0.00000134,0.00000171,-0.00001630,0.00000455,-0.0000037
|
|---|
| 10225 | 6,0.00004778,0.00004916,-0.00002415,-0.00001207,-0.00007902,0.00005299
|
|---|
| 10226 | ,0.00015349,-0.00013510,-0.00010313,0.00003968,0.00009794,0.00020712,-
|
|---|
| 10227 | 0.02850525,0.00014285,0.00123810,0.02506973,-0.00118445,0.00200828,0.0
|
|---|
| 10228 | 0963157,0.00017907,0.04703731,-0.00000941,0.00008711,0.00002515,0.0001
|
|---|
| 10229 | 0727,0.00009862,-0.00000280,-0.00043651,-0.00150045,0.00026681,-0.0000
|
|---|
| 10230 | 1603,-0.00002100,-0.00011269,0.00002279,0.00011421,0.00007485,0.000012
|
|---|
| 10231 | 49,-0.00002649,-0.00002395,0.00001308,0.00000233,0.00000884,-0.0000417
|
|---|
| 10232 | 2,-0.00010536,-0.00008267,-0.00006881,0.00000381,0.00011947,0.00000666
|
|---|
| 10233 | ,0.00000359,-0.00000824,0.00001171,-0.00001451,0.00000593,-0.00545232,
|
|---|
| 10234 | 0.00485328,-0.00631692,0.01175817,-0.00264887,-0.00133860,0.00285771,-
|
|---|
| 10235 | 0.00250528,0.00542779,-0.03299519,-0.03397535,0.02200756,-0.00199987,0
|
|---|
| 10236 | .00269262,-0.00243442,-0.00237532,-0.00036536,0.00092862,-0.24065288,-
|
|---|
| 10237 | 0.05909777,-0.03980341,-0.03602115,-0.01060186,-0.01222800,-0.16013289
|
|---|
| 10238 | ,-0.14947956,0.10882110,-0.03433084,-0.02535167,0.01415900,-0.00883047
|
|---|
| 10239 | ,-0.00703366,0.00075476,-0.00684592,-0.00336553,-0.00355385,0.00031657
|
|---|
| 10240 | ,0.00131897,-0.00055946,0.00025921,-0.00039263,-0.00003448,0.00007735,
|
|---|
| 10241 | -0.00013183,0.00019026,0.00012203,0.00017496,-0.00010171,0.00026420,0.
|
|---|
| 10242 | 00059894,-0.00013485,0.00000154,-0.00013106,-0.00016023,0.47614465,-0.
|
|---|
| 10243 | 00007054,-0.00000663,-0.00001599,0.00013142,-0.00004264,0.00009034,-0.
|
|---|
| 10244 | 00046559,0.00052779,-0.00045079,0.00005825,-0.00002654,0.00014897,0.00
|
|---|
| 10245 | 004165,0.00002911,-0.00000694,0.00008672,-0.00001349,-0.00004003,0.000
|
|---|
| 10246 | 01947,-0.00000027,0.00001984,-0.00001879,-0.00001604,-0.00005715,-0.00
|
|---|
| 10247 | 005573,-0.00002662,-0.00000842,0.00003333,-0.00000687,-0.00000544,0.00
|
|---|
| 10248 | 001457,-0.00001267,-0.00000089,0.00216542,0.00214520,0.00191980,0.0003
|
|---|
| 10249 | 3844,-0.00179000,0.00473255,0.00095883,0.00057482,-0.00073708,-0.03792
|
|---|
| 10250 | 063,-0.02592568,0.00360277,0.00003130,0.00014699,-0.00200899,-0.002200
|
|---|
| 10251 | 21,0.00112687,0.00148101,-0.08066743,-0.09053041,0.00064272,-0.0048085
|
|---|
| 10252 | 9,0.00496337,-0.00565146,-0.12061917,-0.29262454,0.18634087,-0.0304349
|
|---|
| 10253 | 0,-0.02583105,0.00162258,-0.00767083,0.00099779,-0.00136020,0.00904647
|
|---|
| 10254 | ,0.00934236,0.00030770,-0.00093112,-0.00054529,-0.00055736,0.00004536,
|
|---|
| 10255 | -0.00047279,0.00014420,-0.00096278,-0.00018667,-0.00027366,0.00008594,
|
|---|
| 10256 | 0.00004604,-0.00007810,0.00040762,0.00038956,-0.00015988,-0.00019982,-
|
|---|
| 10257 | 0.00051567,-0.00005897,0.27861456,0.44425203,-0.00000750,0.00007063,0.
|
|---|
| 10258 | 00006213,0.00005464,0.00005327,0.00000826,-0.00001497,-0.00110050,0.00
|
|---|
| 10259 | 097060,-0.00038979,0.00001317,-0.00021887,-0.00000545,0.00013712,0.000
|
|---|
| 10260 | 05902,-0.00007695,0.00000527,-0.00002080,-0.00001429,0.00000307,-0.000
|
|---|
| 10261 | 01860,0.00000540,-0.00002879,0.00002074,-0.00002896,-0.00005624,0.0000
|
|---|
| 10262 | 1577,-0.00004344,0.00000848,0.00000527,-0.00001730,-0.00001773,-0.0000
|
|---|
| 10263 | 0466,-0.00471846,0.00260613,-0.00110351,0.00041410,0.00729313,0.000552
|
|---|
| 10264 | 83,0.00051874,-0.00233317,0.00145027,0.02208140,0.00457298,0.00286648,
|
|---|
| 10265 | 0.00043234,-0.00077528,-0.00191478,0.00123284,-0.00013982,0.00127265,-
|
|---|
| 10266 | 0.01767068,0.01099405,-0.07054740,-0.01374336,-0.00783298,0.00219204,0
|
|---|
| 10267 | .07730733,0.17004385,-0.20297089,0.01830806,0.00407026,-0.00286902,0.0
|
|---|
| 10268 | 0159832,-0.00106283,0.00538153,-0.01660667,-0.00622909,0.00308151,0.00
|
|---|
| 10269 | 147837,0.00064780,-0.00023046,0.00050833,0.00022868,0.00037363,0.00033
|
|---|
| 10270 | 167,0.00042717,-0.00007667,-0.00017292,-0.00025202,0.00001925,0.000122
|
|---|
| 10271 | 29,0.00024068,-0.00003179,0.00015918,0.00038699,0.00006313,-0.08589317
|
|---|
| 10272 | ,-0.23762027,0.29425997,0.00005814,-0.00003155,0.00004523,-0.00006271,
|
|---|
| 10273 | 0.00006637,-0.00014262,0.00106337,-0.00003854,0.00047884,-0.00010634,-
|
|---|
| 10274 | 0.00001292,-0.00014806,-0.00005517,-0.00001194,0.00003197,-0.00008296,
|
|---|
| 10275 | 0.00003513,0.00002534,-0.00002839,0.00000136,-0.00002574,0.00000603,0.
|
|---|
| 10276 | 00006371,0.00014546,0.00001333,-0.00000013,0.00002810,-0.00003996,0.00
|
|---|
| 10277 | 000002,0.00001084,-0.00002626,0.00000373,0.00000314,-0.00181712,-0.002
|
|---|
| 10278 | 78273,0.00090484,0.00142449,-0.00073060,0.00115832,-0.02048086,-0.0212
|
|---|
| 10279 | 5704,0.00967378,-0.00051019,-0.00108061,0.00056110,0.00012810,-0.00012
|
|---|
| 10280 | 091,0.00015293,0.00018860,0.00004069,0.00051538,0.00663345,0.00296378,
|
|---|
| 10281 | 0.00402898,-0.00449812,0.01473405,-0.01400973,-0.15863335,0.00749133,-
|
|---|
| 10282 | 0.06726030,-0.02435496,0.01055851,-0.02843337,-0.05877156,-0.03539122,
|
|---|
| 10283 | 0.00015563,-0.21061404,-0.09635153,0.01277397,-0.00011487,0.00004562,-
|
|---|
| 10284 | 0.00017051,-0.00015405,-0.00001531,-0.00003400,-0.00005187,-0.00002759
|
|---|
| 10285 | ,-0.00005493,-0.00001947,-0.00013802,0.00000633,-0.00001133,0.00006774
|
|---|
| 10286 | ,-0.00006277,0.00000227,0.00003829,-0.00002163,0.02248732,-0.01027172,
|
|---|
| 10287 | 0.01209506,0.79688313,0.00007636,-0.00000759,-0.00000578,-0.00044924,0
|
|---|
| 10288 | .00023119,-0.00008274,0.00243559,-0.00032190,0.00098494,-0.00056746,-0
|
|---|
| 10289 | .00001187,-0.00019500,-0.00001643,0.00000044,0.00000429,-0.00025550,0.
|
|---|
| 10290 | 00005706,-0.00000698,-0.00008612,0.00000625,-0.00006931,0.00005663,0.0
|
|---|
| 10291 | 0004033,0.00014255,0.00014394,-0.00009388,-0.00011583,-0.00011298,0.00
|
|---|
| 10292 | 002142,0.00002853,-0.00006499,0.00000388,-0.00001506,-0.00222700,-0.00
|
|---|
| 10293 | 316086,-0.00030928,-0.00919413,-0.00189616,0.00271527,-0.01457649,0.00
|
|---|
| 10294 | 011066,-0.00032732,0.00403715,0.00437556,-0.00338607,-0.00070160,0.000
|
|---|
| 10295 | 01092,0.00005133,0.00127990,0.00169088,-0.00150636,0.00721636,0.000605
|
|---|
| 10296 | 08,-0.00390729,0.00244461,-0.00000623,-0.00099545,0.00966658,-0.114274
|
|---|
| 10297 | 46,0.08054187,0.00274661,-0.00618423,0.01427122,-0.02597086,0.00767454
|
|---|
| 10298 | ,-0.01129862,-0.08576966,-0.14637168,0.06103454,-0.00014008,0.00052979
|
|---|
| 10299 | ,-0.00057504,0.00026844,-0.00035292,0.00035018,-0.00006222,-0.00040001
|
|---|
| 10300 | ,0.00043992,0.00009954,-0.00011871,0.00003900,-0.00013422,-0.00095014,
|
|---|
| 10301 | -0.00019495,-0.00022781,-0.00022783,-0.00006948,0.01018714,-0.02306041
|
|---|
| 10302 | ,0.05360975,0.16974504,0.34312250,-0.00008378,0.00000441,0.00003266,0.
|
|---|
| 10303 | 00050831,-0.00021326,0.00004856,-0.00214662,0.00036883,-0.00071845,0.0
|
|---|
| 10304 | 0049550,-0.00000961,0.00012596,0.00000819,0.00000398,0.00004365,0.0002
|
|---|
| 10305 | 5379,-0.00004650,-0.00000357,0.00008291,-0.00000448,0.00006547,-0.0000
|
|---|
| 10306 | 5910,-0.00002317,-0.00009240,-0.00016773,0.00009896,0.00014807,0.00010
|
|---|
| 10307 | 414,-0.00002280,-0.00002699,0.00005947,-0.00000698,0.00001810,0.001385
|
|---|
| 10308 | 25,0.00145065,0.00081709,0.01164178,0.00143961,-0.00328006,0.00390531,
|
|---|
| 10309 | -0.00453167,0.01066214,-0.00566015,-0.00469707,0.00532551,0.00058706,0
|
|---|
| 10310 | .00006060,0.00009687,-0.00148142,-0.00189958,0.00195769,-0.00051930,-0
|
|---|
| 10311 | .00511689,-0.00042810,-0.00290891,0.00558021,-0.00793916,-0.06767711,0
|
|---|
| 10312 | .07625746,-0.16901848,-0.01963556,0.01799330,-0.02356030,-0.01021467,-
|
|---|
| 10313 | 0.01598478,0.02135358,0.00525542,0.05889975,-0.10003287,0.00018207,-0.
|
|---|
| 10314 | 00039035,0.00050810,-0.00011876,0.00051071,-0.00038601,-0.00020734,0.0
|
|---|
| 10315 | 0030315,-0.00059354,-0.00015439,0.00007917,-0.00005612,0.00012930,0.00
|
|---|
| 10316 | 115108,0.00014578,0.00025728,0.00025908,0.00008443,-0.01018536,0.04279
|
|---|
| 10317 | 672,-0.03177300,0.18252321,-0.22638903,0.38127098,0.00004682,-0.000003
|
|---|
| 10318 | 00,-0.00001794,-0.00034355,0.00015706,-0.00003294,0.00166138,-0.000196
|
|---|
| 10319 | 69,0.00057826,-0.00038849,0.00000316,-0.00010043,0.00000272,-0.0000075
|
|---|
| 10320 | 8,-0.00001647,-0.00017875,0.00003451,-0.00000863,-0.00005911,0.0000052
|
|---|
| 10321 | 2,-0.00004698,0.00004287,0.00002091,0.00007418,0.00011748,-0.00007019,
|
|---|
| 10322 | -0.00010471,-0.00007772,0.00001693,0.00002010,-0.00004399,0.00000463,-
|
|---|
| 10323 | 0.00001290,-0.00076404,-0.00172355,0.00000424,-0.00790353,-0.00122091,
|
|---|
| 10324 | 0.00237210,-0.00136169,0.00215693,-0.00253121,0.00449469,0.00534675,-0
|
|---|
| 10325 | .00480382,-0.00040426,-0.00021130,0.00010655,0.00118463,0.00125285,-0.
|
|---|
| 10326 | 00141853,-0.00729728,-0.00545778,0.00193394,0.00336750,-0.00245128,0.0
|
|---|
| 10327 | 0396342,-0.04273651,0.00101615,-0.03210742,-0.31980568,0.11252315,-0.2
|
|---|
| 10328 | 6085548,0.01934347,0.02267981,-0.02352428,0.00562247,-0.00129969,0.002
|
|---|
| 10329 | 83886,-0.00000324,0.00017554,-0.00015002,0.00012724,-0.00022847,0.0002
|
|---|
| 10330 | 4891,0.00012760,-0.00017326,0.00033429,0.00006724,-0.00008339,0.000046
|
|---|
| 10331 | 67,-0.00014933,-0.00080891,-0.00008687,-0.00017253,-0.00017193,-0.0000
|
|---|
| 10332 | 3489,0.01220881,0.00976332,-0.00474297,-0.01014001,-0.00571328,0.00045
|
|---|
| 10333 | 286,0.34508522,-0.00001004,0.00000286,0.00000441,0.00006796,-0.0000273
|
|---|
| 10334 | 7,0.00000666,-0.00032050,0.00001765,-0.00009176,0.00006563,0.00000146,
|
|---|
| 10335 | 0.00001580,0.00000040,0.00000338,0.00000592,0.00003447,-0.00000628,-0.
|
|---|
| 10336 | 00000026,0.00001112,-0.00000131,0.00000871,-0.00000828,-0.00000669,-0.
|
|---|
| 10337 | 00001556,-0.00002420,0.00001310,0.00002179,0.00001466,-0.00000357,-0.0
|
|---|
| 10338 | 0000386,0.00000814,-0.00000156,0.00000247,-0.00001740,0.00032893,-0.00
|
|---|
| 10339 | 004852,0.00168891,0.00028931,-0.00055347,0.00044910,-0.00036624,0.0007
|
|---|
| 10340 | 1210,-0.00107575,-0.00142872,0.00129029,0.00011048,0.00009425,-0.00003
|
|---|
| 10341 | 322,-0.00028300,-0.00023279,0.00033996,0.00354285,0.00160156,-0.001354
|
|---|
| 10342 | 44,-0.00091769,0.00023706,-0.00093938,0.00738687,0.01902334,-0.0008426
|
|---|
| 10343 | 4,0.11703369,-0.14676572,0.15563503,0.02095912,-0.00991335,0.04078855,
|
|---|
| 10344 | -0.01220128,-0.00814950,0.00557083,0.00003966,0.00003172,-0.00006307,-
|
|---|
| 10345 | 0.00001158,0.00003830,-0.00004593,-0.00005843,0.00001287,-0.00006466,-
|
|---|
| 10346 | 0.00001053,0.00001893,-0.00001431,0.00004223,0.00018001,0.00001125,0.0
|
|---|
| 10347 | 0003287,0.00003143,0.00000373,-0.00466213,0.00086669,-0.00178455,-0.00
|
|---|
| 10348 | 228396,0.00450640,-0.00494428,-0.13681840,0.13499264,0.00003256,-0.000
|
|---|
| 10349 | 00421,-0.00001322,-0.00025030,0.00011440,-0.00002405,0.00123193,-0.000
|
|---|
| 10350 | 12197,0.00042144,-0.00029024,0.00000061,-0.00007234,0.00000263,-0.0000
|
|---|
| 10351 | 0530,-0.00001160,-0.00013147,0.00002590,-0.00000691,-0.00004338,0.0000
|
|---|
| 10352 | 0406,-0.00003427,0.00003304,0.00001854,0.00005777,0.00008706,-0.000053
|
|---|
| 10353 | 77,-0.00007957,-0.00005812,0.00001257,0.00001488,-0.00003244,0.0000033
|
|---|
| 10354 | 3,-0.00000963,-0.00037572,-0.00137111,0.00011506,-0.00607618,-0.000886
|
|---|
| 10355 | 06,0.00187436,-0.00128645,0.00180940,-0.00189947,0.00352204,0.00435999
|
|---|
| 10356 | ,-0.00397149,-0.00037650,-0.00019714,0.00010471,0.00091635,0.00094394,
|
|---|
| 10357 | -0.00107478,-0.00681754,-0.00639847,0.00086758,0.00303408,-0.00185174,
|
|---|
| 10358 | 0.00287418,-0.03895722,-0.00423991,-0.00175332,-0.26542867,0.15322061,
|
|---|
| 10359 | -0.36883910,-0.02172604,0.04166382,-0.03900416,0.01440667,0.01155970,-
|
|---|
| 10360 | 0.00117730,-0.00000924,0.00004842,-0.00005611,0.00012050,-0.00014011,0
|
|---|
| 10361 | .00018423,0.00009346,-0.00012716,0.00023998,0.00003924,-0.00006814,0.0
|
|---|
| 10362 | 0003736,-0.00011896,-0.00061130,-0.00006539,-0.00012866,-0.00013021,-0
|
|---|
| 10363 | .00001932,0.01033895,0.00602991,0.00064936,-0.00346767,-0.00703767,0.0
|
|---|
| 10364 | 0638713,0.31931773,-0.19044981,0.40378931,-0.00000420,-0.00000108,0.00
|
|---|
| 10365 | 000030,0.00002237,-0.00001129,0.00000305,-0.00010207,0.00002924,-0.000
|
|---|
| 10366 | 04910,0.00002842,-0.00000077,0.00000989,-0.00000004,-0.00000074,-0.000
|
|---|
| 10367 | 00005,0.00001225,-0.00000243,0.00000040,0.00000405,-0.00000007,0.00000
|
|---|
| 10368 | 339,-0.00000285,-0.00000007,-0.00000435,-0.00000640,0.00000405,0.00000
|
|---|
| 10369 | 508,0.00000520,-0.00000105,-0.00000131,0.00000307,-0.00000007,0.000000
|
|---|
| 10370 | 76,0.00015546,0.00009285,0.00004098,0.00032520,0.00009362,-0.00010331,
|
|---|
| 10371 | -0.00007036,-0.00006656,0.00010397,-0.00014896,-0.00026188,0.00024531,
|
|---|
| 10372 | 0.00001585,0.00001702,-0.00002029,-0.00004003,-0.00007001,0.00005866,0
|
|---|
| 10373 | .00064199,0.00026612,-0.00007398,-0.00014328,0.00017329,-0.00024199,0.
|
|---|
| 10374 | 00006878,0.00016567,-0.00156600,0.00603008,-0.01430948,0.01942734,-0.2
|
|---|
| 10375 | 5741294,-0.12487671,0.02376109,-0.04546646,-0.00449963,-0.02127744,0.0
|
|---|
| 10376 | 0000223,-0.00002440,0.00003143,-0.00000164,0.00001377,-0.00001209,-0.0
|
|---|
| 10377 | 0000035,0.00001306,-0.00001584,-0.00000469,0.00000427,-0.00000167,0.00
|
|---|
| 10378 | 000720,0.00003550,0.00000420,0.00001127,0.00001301,0.00000215,0.001483
|
|---|
| 10379 | 46,0.00013801,0.00058297,0.00365035,0.00187633,-0.00124570,-0.00599142
|
|---|
| 10380 | ,0.00524609,-0.00828743,0.65720747,0.00000200,0.00000033,-0.00000305,-
|
|---|
| 10381 | 0.00002882,0.00001232,-0.00000058,0.00012427,-0.00001637,0.00002963,-0
|
|---|
| 10382 | .00003053,0.00000075,-0.00000243,0.00000259,-0.00000050,-0.00000231,-0
|
|---|
| 10383 | .00001375,0.00000209,-0.00000202,-0.00000441,0.00000065,-0.00000332,0.
|
|---|
| 10384 | 00000381,0.00000094,0.00000359,0.00001083,-0.00000697,-0.00001031,-0.0
|
|---|
| 10385 | 0000600,0.00000153,0.00000159,-0.00000316,0.00000037,-0.00000127,0.000
|
|---|
| 10386 | 01291,-0.00008046,-0.00005513,-0.00084184,-0.00011350,0.00022019,0.000
|
|---|
| 10387 | 17343,0.00067564,-0.00060520,0.00041841,0.00040746,-0.00041534,-0.0000
|
|---|
| 10388 | 5694,0.00000760,-0.00000242,0.00010759,0.00012537,-0.00016151,-0.00029
|
|---|
| 10389 | 252,-0.00007568,0.00020849,0.00030681,-0.00062995,0.00072765,-0.000965
|
|---|
| 10390 | 50,-0.00146915,0.00392421,-0.01523918,-0.02548383,0.01705944,-0.103539
|
|---|
| 10391 | 38,-0.15372243,0.04975873,-0.02866103,0.02730347,-0.04216902,-0.000002
|
|---|
| 10392 | 42,0.00000872,-0.00000873,0.00001651,-0.00002977,0.00002645,0.00001904
|
|---|
| 10393 | ,-0.00001859,0.00004147,0.00000900,-0.00000328,0.00000454,-0.00001254,
|
|---|
| 10394 | -0.00008514,-0.00001014,-0.00001678,-0.00001771,-0.00000412,0.00024459
|
|---|
| 10395 | ,-0.00097578,0.00123119,0.00791266,0.00029631,0.00766481,-0.00466752,0
|
|---|
| 10396 | .00596693,-0.00998068,0.11764992,0.41499499,-0.00000425,-0.00000082,0.
|
|---|
| 10397 | 00000375,0.00004416,-0.00001901,0.00000025,-0.00019163,0.00002822,-0.0
|
|---|
| 10398 | 0005994,0.00004999,-0.00000109,0.00000776,-0.00000295,-0.00000026,0.00
|
|---|
| 10399 | 000271,0.00002150,-0.00000338,0.00000255,0.00000699,-0.00000083,0.0000
|
|---|
| 10400 | 0544,-0.00000560,-0.00000084,-0.00000550,-0.00001522,0.00001019,0.0000
|
|---|
| 10401 | 1476,0.00000927,-0.00000231,-0.00000242,0.00000509,-0.00000036,0.00000
|
|---|
| 10402 | 185,0.00006413,0.00011137,0.00005866,0.00113172,0.00015603,-0.00032429
|
|---|
| 10403 | ,-0.00021680,-0.00088185,0.00063880,-0.00052544,-0.00060296,0.00058080
|
|---|
| 10404 | ,0.00006777,0.00001362,0.00000980,-0.00014608,-0.00018108,0.00019971,0
|
|---|
| 10405 | .00047956,0.00057321,0.00002627,-0.00044661,0.00082141,-0.00088536,-0.
|
|---|
| 10406 | 00009188,0.00449725,-0.00228231,0.02040687,0.01770674,-0.00945546,0.00
|
|---|
| 10407 | 095077,0.03802155,-0.09529629,0.00465035,-0.02903494,0.03600363,0.0000
|
|---|
| 10408 | 0397,-0.00002931,0.00002388,-0.00002456,0.00003775,-0.00003781,-0.0000
|
|---|
| 10409 | 1537,0.00002907,-0.00005264,-0.00001114,0.00000677,-0.00000537,0.00001
|
|---|
| 10410 | 571,0.00011185,0.00001384,0.00002432,0.00002672,0.00000512,0.00047888,
|
|---|
| 10411 | 0.00117745,-0.00094446,-0.00834466,0.00442381,-0.00587723,0.00236213,-
|
|---|
| 10412 | 0.00463997,0.00519091,0.15623901,-0.23393532,0.47192163,0.00000980,-0.
|
|---|
| 10413 | 00000090,-0.00000235,-0.00006457,0.00003093,-0.00000913,0.00032660,-0.
|
|---|
| 10414 | 00004118,0.00011807,-0.00007585,-0.00000058,-0.00002089,-0.00000028,-0
|
|---|
| 10415 | .00000084,-0.00000214,-0.00003478,0.00000696,-0.00000138,-0.00001129,0
|
|---|
| 10416 | .00000110,-0.00000912,0.00000857,0.00000536,0.00001603,0.00002184,-0.0
|
|---|
| 10417 | 0001360,-0.00001857,-0.00001523,0.00000325,0.00000399,-0.00000866,0.00
|
|---|
| 10418 | 000081,-0.00000236,-0.00021721,-0.00034739,-0.00004662,-0.00148665,-0.
|
|---|
| 10419 | 00024311,0.00046615,-0.00059978,0.00018384,-0.00034930,0.00071020,0.00
|
|---|
| 10420 | 068607,-0.00067254,-0.00009803,-0.00001009,-0.00001290,0.00020820,0.00
|
|---|
| 10421 | 025379,-0.00024519,0.00006192,-0.00029513,0.00008590,0.00047186,-0.000
|
|---|
| 10422 | 24150,0.00036807,-0.00227741,0.00170178,-0.00247512,-0.00480100,-0.011
|
|---|
| 10423 | 28994,0.00559554,0.03037660,-0.00538078,0.01708274,-0.01271226,0.02274
|
|---|
| 10424 | 728,-0.02789201,-0.00000511,0.00003837,-0.00003611,0.00003395,-0.00005
|
|---|
| 10425 | 560,0.00005276,0.00002041,-0.00004165,0.00007342,0.00001513,-0.0000168
|
|---|
| 10426 | 5,0.00000762,-0.00002010,-0.00015007,-0.00002542,-0.00003322,-0.000033
|
|---|
| 10427 | 15,-0.00000954,0.00048528,-0.00158835,0.00225872,-0.00071591,-0.007176
|
|---|
| 10428 | 28,0.00746289,-0.00137830,0.00287360,-0.00335453,-0.12014281,-0.027324
|
|---|
| 10429 | 54,-0.00356734,0.63083782,0.00000052,0.00000039,0.00000168,0.00000959,
|
|---|
| 10430 | -0.00000340,-0.00000151,-0.00004095,-0.00000473,-0.00000311,0.00001040
|
|---|
| 10431 | ,0.00000021,-0.00000203,-0.00000190,0.00000057,0.00000147,0.00000390,-
|
|---|
| 10432 | 0.00000045,0.00000133,0.00000135,-0.00000037,0.00000095,-0.00000151,-0
|
|---|
| 10433 | .00000061,-0.00000064,-0.00000442,0.00000276,0.00000521,0.00000177,-0.
|
|---|
| 10434 | 00000063,-0.00000052,0.00000095,-0.00000021,0.00000056,-0.00008056,0.0
|
|---|
| 10435 | 0002548,-0.00001675,0.00041860,0.00001359,-0.00010165,-0.00011116,-0.0
|
|---|
| 10436 | 0042080,0.00029145,-0.00025427,-0.00023120,0.00023991,0.00002486,-0.00
|
|---|
| 10437 | 000041,0.00000659,-0.00005748,-0.00005354,0.00007291,0.00023059,0.0003
|
|---|
| 10438 | 9634,0.00008455,-0.00019978,0.00037464,-0.00035915,0.00040762,0.000490
|
|---|
| 10439 | 86,-0.00143230,-0.00528577,0.01030214,-0.00628727,-0.03672226,-0.03072
|
|---|
| 10440 | 806,0.02324937,0.01763684,-0.01514753,0.01946178,-0.00000439,0.0000028
|
|---|
| 10441 | 1,-0.00000886,-0.00001290,0.00000715,-0.00001137,-0.00000718,0.0000051
|
|---|
| 10442 | 3,-0.00001511,-0.00000181,0.00000130,-0.00000191,0.00000541,0.00003823
|
|---|
| 10443 | ,0.00000395,0.00000625,0.00000601,0.00000050,-0.00118616,-0.00075055,-
|
|---|
| 10444 | 0.00035118,-0.00490908,-0.00216138,-0.00127875,0.00371515,-0.00220569,
|
|---|
| 10445 | 0.00344588,0.01525437,-0.18906678,0.14682186,0.17002318,0.44094850,0.0
|
|---|
| 10446 | 0000563,-0.00000085,-0.00000320,-0.00004627,0.00002047,-0.00000387,0.0
|
|---|
| 10447 | 0022032,-0.00001910,0.00006362,-0.00004843,0.00000031,-0.00000909,0.00
|
|---|
| 10448 | 000101,-0.00000179,-0.00000367,-0.00002336,0.00000417,-0.00000128,-0.0
|
|---|
| 10449 | 0000750,0.00000088,-0.00000596,0.00000604,0.00000328,0.00000915,0.0000
|
|---|
| 10450 | 1700,-0.00000995,-0.00001528,-0.00001015,0.00000237,0.00000279,-0.0000
|
|---|
| 10451 | 0573,0.00000080,-0.00000185,-0.00003567,-0.00020529,-0.00002964,-0.001
|
|---|
| 10452 | 23673,-0.00016823,0.00034294,-0.00018896,0.00050596,-0.00053117,0.0006
|
|---|
| 10453 | 5879,0.00065457,-0.00058817,-0.00007488,-0.00000394,-0.00000977,0.0001
|
|---|
| 10454 | 7762,0.00018595,-0.00022376,-0.00040227,-0.00023930,0.00027739,0.00040
|
|---|
| 10455 | 787,-0.00045704,0.00065653,-0.00110556,-0.00068517,-0.00084657,-0.0007
|
|---|
| 10456 | 9624,-0.00961832,0.01676581,0.05062125,0.04018229,-0.00608519,-0.02248
|
|---|
| 10457 | 525,0.02207627,-0.04191647,-0.00000181,0.00001433,-0.00000773,0.000024
|
|---|
| 10458 | 25,-0.00004102,0.00003875,0.00002685,-0.00002551,0.00005874,0.00001235
|
|---|
| 10459 | ,-0.00000941,0.00000681,-0.00001852,-0.00012480,-0.00001570,-0.0000241
|
|---|
| 10460 | 9,-0.00002294,-0.00000680,0.00180985,-0.00060249,0.00112081,0.00524018
|
|---|
| 10461 | ,-0.00222716,0.00487277,-0.00426907,0.00304261,-0.00635660,-0.04912851
|
|---|
| 10462 | ,0.12360115,-0.21834157,0.09344079,-0.24887642,0.43843407,-0.00001661,
|
|---|
| 10463 | 0.00000154,0.00000528,0.00011699,-0.00005486,0.00001407,-0.00057958,0.
|
|---|
| 10464 | 00006524,-0.00019701,0.00013242,0.00000002,0.00003306,-0.00000065,0.00
|
|---|
| 10465 | 000297,0.00000580,0.00006152,-0.00001211,0.00000289,0.00002020,-0.0000
|
|---|
| 10466 | 0180,0.00001626,-0.00001544,-0.00000840,-0.00002712,-0.00004067,0.0000
|
|---|
| 10467 | 2427,0.00003553,0.00002674,-0.00000580,-0.00000712,0.00001540,-0.00000
|
|---|
| 10468 | 163,0.00000438,0.00028319,0.00061793,0.00005601,0.00281235,0.00040651,
|
|---|
| 10469 | -0.00082261,0.00082053,-0.00065871,0.00088872,-0.00149320,-0.00151412,
|
|---|
| 10470 | 0.00141659,0.00016835,0.00003052,0.00000568,-0.00040328,-0.00045601,0.
|
|---|
| 10471 | 00047780,0.00086326,0.00083683,-0.00030213,-0.00096572,0.00070447,-0.0
|
|---|
| 10472 | 0109522,0.00320969,-0.00175860,0.00259545,-0.00120038,0.01019301,-0.01
|
|---|
| 10473 | 111040,-0.05025922,-0.02203933,-0.00018815,0.03126423,-0.04499687,0.06
|
|---|
| 10474 | 389272,0.00000526,-0.00005651,0.00005058,-0.00005589,0.00009383,-0.000
|
|---|
| 10475 | 09165,-0.00004705,0.00006643,-0.00013106,-0.00002730,0.00002849,-0.000
|
|---|
| 10476 | 01484,0.00004137,0.00028162,0.00004028,0.00005971,0.00005781,0.0000162
|
|---|
| 10477 | 2,-0.00315809,0.00099385,-0.00249274,-0.00261197,0.00759640,-0.0124210
|
|---|
| 10478 | 3,0.00326153,-0.00290285,0.00481089,0.02234283,0.05720280,-0.05210078,
|
|---|
| 10479 | -0.25381395,-0.02932335,-0.07291904,0.59235162,-0.00000497,0.00000082,
|
|---|
| 10480 | 0.00000112,0.00003239,-0.00001468,0.00000405,-0.00016070,0.00001484,-0
|
|---|
| 10481 | .00005618,0.00003719,0.00000023,0.00000944,0.00000021,0.00000098,0.000
|
|---|
| 10482 | 00176,0.00001682,-0.00000317,0.00000053,0.00000539,-0.00000065,0.00000
|
|---|
| 10483 | 452,-0.00000446,-0.00000297,-0.00000742,-0.00001126,0.00000641,0.00000
|
|---|
| 10484 | 989,0.00000745,-0.00000170,-0.00000208,0.00000442,-0.00000055,0.000001
|
|---|
| 10485 | 21,0.00010530,0.00016281,-0.00000338,0.00080723,0.00012620,-0.00020725
|
|---|
| 10486 | ,0.00026528,-0.00015794,0.00017974,-0.00037328,-0.00035658,0.00030393,
|
|---|
| 10487 | 0.00005482,-0.00000068,0.00001896,-0.00010986,-0.00012987,0.00013322,-
|
|---|
| 10488 | 0.00018562,0.00012987,-0.00002650,-0.00022577,0.00019079,-0.00019446,-
|
|---|
| 10489 | 0.00038437,-0.00149068,0.00324684,0.00077343,0.00382850,-0.00416335,-0
|
|---|
| 10490 | .01167339,-0.01105566,-0.00144711,-0.01290988,-0.03425640,0.03202441,0
|
|---|
| 10491 | .00000034,-0.00001918,0.00001149,-0.00002472,0.00002945,-0.00002953,-0
|
|---|
| 10492 | .00001081,0.00002180,-0.00004090,-0.00000882,0.00000727,-0.00000350,0.
|
|---|
| 10493 | 00000882,0.00007966,0.00001428,0.00001664,0.00001607,0.00000572,-0.000
|
|---|
| 10494 | 18076,0.00055975,-0.00134754,0.00137542,0.00610458,0.00000751,0.000562
|
|---|
| 10495 | 86,-0.00109814,0.00147814,0.02479501,0.01396158,0.00451740,0.01575374,
|
|---|
| 10496 | -0.09743610,0.04757484,0.12373620,0.44965043,-0.00000376,0.00000026,0.
|
|---|
| 10497 | 00000196,0.00002942,-0.00001311,0.00000201,-0.00013913,0.00001455,-0.0
|
|---|
| 10498 | 0004919,0.00003311,-0.00000022,0.00000832,-0.00000025,0.00000024,0.000
|
|---|
| 10499 | 00136,0.00001523,-0.00000293,0.00000085,0.00000524,-0.00000039,0.00000
|
|---|
| 10500 | 398,-0.00000349,-0.00000135,-0.00000624,-0.00000981,0.00000623,0.00000
|
|---|
| 10501 | 917,0.00000654,-0.00000140,-0.00000159,0.00000360,-0.00000028,0.000001
|
|---|
| 10502 | 12,0.00005791,0.00011841,-0.00001135,0.00067178,0.00011081,-0.00021289
|
|---|
| 10503 | ,0.00016951,-0.00024313,0.00023813,-0.00039377,-0.00048277,0.00040137,
|
|---|
| 10504 | 0.00003941,0.00001928,-0.00000975,-0.00010652,-0.00010262,0.00012876,0
|
|---|
| 10505 | .00054565,0.00047805,0.00001172,-0.00032550,0.00024315,-0.00031265,0.0
|
|---|
| 10506 | 0122302,0.00247850,-0.00023715,-0.00120230,0.00088736,-0.00207578,-0.0
|
|---|
| 10507 | 1134473,-0.00703474,-0.00498431,0.02947077,0.01473997,0.00270201,0.000
|
|---|
| 10508 | 00071,-0.00001769,0.00001382,-0.00001408,0.00001648,-0.00002131,-0.000
|
|---|
| 10509 | 00600,0.00001705,-0.00002631,-0.00000499,0.00000649,-0.00000364,0.0000
|
|---|
| 10510 | 1428,0.00007078,0.00000697,0.00001455,0.00001436,0.00000219,-0.0011651
|
|---|
| 10511 | 2,-0.00069212,-0.00051390,-0.00578005,0.00324991,-0.00143992,0.0011630
|
|---|
| 10512 | 6,-0.00038695,0.00104465,-0.01740500,0.02212840,-0.02748221,-0.1209674
|
|---|
| 10513 | 4,0.02309190,-0.15093945,0.11317862,-0.26488936,0.48249587,0.00001371,
|
|---|
| 10514 | 0.00000002,-0.00000391,-0.00009330,0.00004466,-0.00001066,0.00045515,-
|
|---|
| 10515 | 0.00006448,0.00017039,-0.00010999,0.00000096,-0.00003004,0.00000043,-0
|
|---|
| 10516 | .00000076,-0.00000278,-0.00004955,0.00000994,-0.00000266,-0.00001673,0
|
|---|
| 10517 | .00000108,-0.00001331,0.00001189,0.00000464,0.00002097,0.00003069,-0.0
|
|---|
| 10518 | 0001904,-0.00002692,-0.00002135,0.00000442,0.00000539,-0.00001224,0.00
|
|---|
| 10519 | 000086,-0.00000340,-0.00033867,-0.00044672,-0.00005586,-0.00203717,-0.
|
|---|
| 10520 | 00033731,0.00060755,-0.00063036,0.00056100,-0.00067977,0.00101240,0.00
|
|---|
| 10521 | 110888,-0.00095423,-0.00013494,-0.00003376,0.00000593,0.00028807,0.000
|
|---|
| 10522 | 34685,-0.00035436,-0.00003980,-0.00037474,-0.00007540,0.00082185,-0.00
|
|---|
| 10523 | 058933,0.00072993,-0.00693361,-0.00070093,-0.00405585,-0.00512517,-0.0
|
|---|
| 10524 | 0359793,-0.00179452,0.02097225,0.02127485,-0.01642173,-0.12411201,0.02
|
|---|
| 10525 | 723758,-0.06242778,-0.00001496,0.00007413,-0.00007826,0.00004529,-0.00
|
|---|
| 10526 | 007347,0.00007211,0.00001567,-0.00006260,0.00009477,0.00002139,-0.0000
|
|---|
| 10527 | 2000,0.00000945,-0.00003177,-0.00020902,-0.00003129,-0.00004749,-0.000
|
|---|
| 10528 | 04768,-0.00001270,0.00230628,-0.00181781,0.00362483,0.01244828,-0.0242
|
|---|
| 10529 | 4685,0.02968239,0.00047049,0.00255988,-0.00189016,-0.01008725,-0.01781
|
|---|
| 10530 | 964,0.01596209,-0.04700936,-0.00547623,-0.02345061,-0.25426334,-0.1346
|
|---|
| 10531 | 2561,0.03675087,0.66228979,0.00002233,-0.00000098,-0.00000538,-0.00014
|
|---|
| 10532 | 662,0.00007031,-0.00002015,0.00073090,-0.00009610,0.00025894,-0.000166
|
|---|
| 10533 | 27,0.00000103,-0.00004565,-0.00000079,-0.00000344,-0.00000645,-0.00007
|
|---|
| 10534 | 828,0.00001560,-0.00000283,-0.00002553,0.00000197,-0.00002079,0.000019
|
|---|
| 10535 | 17,0.00000985,0.00003453,0.00005006,-0.00002973,-0.00004219,-0.0000338
|
|---|
| 10536 | 5,0.00000705,0.00000904,-0.00001963,0.00000191,-0.00000531,-0.00047300
|
|---|
| 10537 | ,-0.00079175,-0.00012211,-0.00334321,-0.00050300,0.00099184,-0.0010400
|
|---|
| 10538 | 2,0.00052852,-0.00097190,0.00176313,0.00168803,-0.00170781,-0.00019436
|
|---|
| 10539 | ,-0.00004057,-0.00000279,0.00047035,0.00056248,-0.00055098,-0.00071433
|
|---|
| 10540 | ,-0.00045729,0.00046516,0.00102139,-0.00059200,0.00126827,-0.00662049,
|
|---|
| 10541 | 0.00503408,-0.00710833,-0.00209135,-0.00210130,0.00653280,0.04032402,0
|
|---|
| 10542 | .01639739,0.01432029,-0.00659114,-0.17243676,0.11325598,-0.00001984,0.
|
|---|
| 10543 | 00008320,-0.00008731,0.00005225,-0.00012288,0.00011012,0.00005882,-0.0
|
|---|
| 10544 | 0008432,0.00016412,0.00003635,-0.00003678,0.00001770,-0.00004549,-0.00
|
|---|
| 10545 | 033436,-0.00004910,-0.00007392,-0.00007219,-0.00002208,0.00329769,-0.0
|
|---|
| 10546 | 0227535,0.00366783,-0.00151448,-0.02430500,0.03018416,-0.00058654,0.00
|
|---|
| 10547 | 124450,-0.00279178,-0.01577476,-0.03440928,0.02355518,-0.03557892,0.02
|
|---|
| 10548 | 551420,-0.03895400,-0.09198206,-0.16332778,0.06452260,0.12179819,0.404
|
|---|
| 10549 | 45894,-0.00001523,0.00000143,0.00000399,0.00010378,-0.00004872,0.00001
|
|---|
| 10550 | 315,-0.00052103,0.00005932,-0.00018945,0.00012354,0.00000065,0.0000330
|
|---|
| 10551 | 6,-0.00000013,0.00000181,0.00000351,0.00005493,-0.00001088,0.00000268,
|
|---|
| 10552 | 0.00001805,-0.00000181,0.00001465,-0.00001405,-0.00000856,-0.00002493,
|
|---|
| 10553 | -0.00003519,0.00002117,0.00003072,0.00002418,-0.00000521,-0.00000638,0
|
|---|
| 10554 | .00001397,-0.00000136,0.00000386,0.00034686,0.00056533,0.00000135,0.00
|
|---|
| 10555 | 243035,0.00039354,-0.00067692,0.00079182,-0.00040975,0.00050642,-0.001
|
|---|
| 10556 | 21575,-0.00135330,0.00110688,0.00015389,0.00002458,0.00001285,-0.00034
|
|---|
| 10557 | 540,-0.00040257,0.00040739,0.00038585,0.00086393,0.00001885,-0.0008381
|
|---|
| 10558 | 1,0.00060966,-0.00063211,0.00225738,-0.00373661,0.00689197,-0.00342073
|
|---|
| 10559 | ,0.00581572,-0.00272044,-0.03682063,0.00400711,-0.01509419,-0.02581961
|
|---|
| 10560 | ,0.13187684,-0.21722772,0.00000089,-0.00006362,0.00005337,-0.00006525,
|
|---|
| 10561 | 0.00008106,-0.00008542,-0.00002540,0.00006585,-0.00011184,-0.00002366,
|
|---|
| 10562 | 0.00002505,-0.00001126,0.00003505,0.00024327,0.00004023,0.00005292,0.0
|
|---|
| 10563 | 0005176,0.00001521,-0.00188515,0.00075230,-0.00247133,0.00542151,0.017
|
|---|
| 10564 | 87726,-0.01051877,0.00146382,-0.00109922,0.00082644,0.01376365,0.02236
|
|---|
| 10565 | 690,-0.02081804,0.00864535,-0.02265803,0.03599212,-0.00890458,0.041353
|
|---|
| 10566 | 26,-0.10547466,0.16375892,-0.23724378,0.46192763,-0.00000140,0.0000001
|
|---|
| 10567 | 4,0.00000027,0.00000805,-0.00000343,0.00000069,-0.00003689,0.00000445,
|
|---|
| 10568 | -0.00001463,0.00000871,0.00000015,0.00000278,0.00000019,0.00000005,0.0
|
|---|
| 10569 | 0000037,0.00000406,-0.00000077,0.00000004,0.00000147,-0.00000010,0.000
|
|---|
| 10570 | 00111,-0.00000090,-0.00000065,-0.00000192,-0.00000248,0.00000147,0.000
|
|---|
| 10571 | 00220,0.00000174,-0.00000038,-0.00000042,0.00000100,-0.00000011,0.0000
|
|---|
| 10572 | 0027,0.00002887,0.00003165,0.00000064,0.00015836,0.00002851,-0.0000526
|
|---|
| 10573 | 6,0.00010437,-0.00002861,0.00005350,-0.00008558,-0.00009882,0.00008753
|
|---|
| 10574 | ,0.00000942,0.00000461,-0.00000122,-0.00002442,-0.00002597,0.00002866,
|
|---|
| 10575 | 0.00008419,0.00009000,0.00000093,-0.00007720,0.00001470,-0.00004017,0.
|
|---|
| 10576 | 00014406,0.00020539,0.00008799,-0.00007099,-0.00080562,0.00078951,0.00
|
|---|
| 10577 | 208740,-0.00091503,-0.00119968,0.00188086,-0.00146729,0.00081466,0.000
|
|---|
| 10578 | 00029,-0.00000549,0.00000515,-0.00000341,0.00000507,-0.00000558,-0.000
|
|---|
| 10579 | 00140,0.00000440,-0.00000687,-0.00000147,0.00000179,-0.00000078,0.0000
|
|---|
| 10580 | 0298,0.00001687,0.00000207,0.00000374,0.00000375,0.00000075,-0.0000832
|
|---|
| 10581 | 6,-0.00006361,-0.00010710,0.00070693,0.00121369,0.00051231,-0.00016926
|
|---|
| 10582 | ,0.00028957,-0.00035628,0.00006657,-0.00032067,0.00049308,-0.00058193,
|
|---|
| 10583 | -0.00460373,0.00075059,-0.01570712,0.00415343,-0.01378898,-0.25500654,
|
|---|
| 10584 | 0.01312804,-0.13417392,0.26737959,0.00000035,-0.00000009,-0.00000074,-
|
|---|
| 10585 | 0.00000390,0.00000125,0.00000084,0.00001344,-0.00000033,0.00000496,-0.
|
|---|
| 10586 | 00000339,0.00000003,-0.00000079,0.00000006,-0.00000002,-0.00000025,-0.
|
|---|
| 10587 | 00000156,0.00000019,-0.00000012,-0.00000076,0.00000012,-0.00000038,0.,
|
|---|
| 10588 | -0.00000041,0.00000040,0.00000102,-0.00000054,-0.00000117,-0.00000054,
|
|---|
| 10589 | 0.00000020,0.00000003,-0.00000019,0.00000005,-0.00000014,-0.00000511,-
|
|---|
| 10590 | 0.00000178,0.00001042,-0.00007781,-0.00001442,0.00002152,-0.00003726,0
|
|---|
| 10591 | .00002750,-0.00000312,0.00004285,0.00005735,-0.00004742,-0.00000403,-0
|
|---|
| 10592 | .00000288,-0.00000086,0.00001244,0.00000934,-0.00001477,-0.00008025,-0
|
|---|
| 10593 | .00010202,-0.00001413,0.00002992,-0.00004755,0.00004479,0.00013202,-0.
|
|---|
| 10594 | 00032970,-0.00001011,0.00129727,0.00038891,0.00036336,-0.00219509,0.00
|
|---|
| 10595 | 039280,0.00490995,0.01895750,0.00242829,0.01111030,0.00000062,0.000001
|
|---|
| 10596 | 64,0.00000014,0.00000265,-0.00000166,0.00000285,0.00000035,-0.00000171
|
|---|
| 10597 | ,0.00000262,0.00000042,-0.00000056,0.00000024,-0.00000152,-0.00000826,
|
|---|
| 10598 | -0.00000065,-0.00000152,-0.00000163,-0.00000012,0.00000164,0.00021919,
|
|---|
| 10599 | 0.00000594,0.00085893,0.00008308,-0.00258051,-0.00011814,-0.00046453,0
|
|---|
| 10600 | .00034464,-0.00049831,-0.00089326,0.00045189,-0.00400136,0.00135029,0.
|
|---|
| 10601 | 00398001,-0.01554466,0.00471444,-0.01174436,0.01338908,-0.04928936,0.0
|
|---|
| 10602 | 2438430,-0.01291058,0.04335961,-0.00000080,-0.00000017,0.00000062,0.00
|
|---|
| 10603 | 000658,-0.00000363,0.00000097,-0.00003353,0.00000592,-0.00001113,0.000
|
|---|
| 10604 | 00740,-0.00000035,0.00000191,0.00000008,-0.00000007,0.00000008,0.00000
|
|---|
| 10605 | 374,-0.00000093,0.00000016,0.00000126,0.00000010,0.00000096,-0.0000007
|
|---|
| 10606 | 3,0.00000010,-0.00000156,-0.00000218,0.00000169,0.00000179,0.00000154,
|
|---|
| 10607 | -0.00000018,-0.00000036,0.00000082,0.00000005,0.00000024,0.00001358,0.
|
|---|
| 10608 | 00004648,0.00000806,0.00014556,0.00002097,-0.00004519,0.00009747,0.000
|
|---|
| 10609 | 00387,0.00006013,-0.00008532,-0.00010178,0.00009566,0.00000717,0.00000
|
|---|
| 10610 | 291,-0.00000388,-0.00002057,-0.00002490,0.00002449,0.00018066,0.000083
|
|---|
| 10611 | 50,-0.00004405,-0.00005960,0.00004099,-0.00008083,0.00013418,0.0000624
|
|---|
| 10612 | 1,-0.00042113,-0.00146309,-0.00074716,0.00009749,0.00014742,0.00558679
|
|---|
| 10613 | ,0.00025580,-0.02092485,0.00016071,-0.00825940,-0.00000016,-0.00000210
|
|---|
| 10614 | ,0.00000274,-0.00000102,0.00000408,-0.00000392,-0.00000309,0.00000302,
|
|---|
| 10615 | -0.00000627,-0.00000126,0.00000188,-0.00000087,0.00000267,0.00001442,0
|
|---|
| 10616 | .00000149,0.00000331,0.00000344,0.00000057,-0.00017263,-0.00004688,0.0
|
|---|
| 10617 | 0017697,0.00086740,-0.00243565,0.00029524,0.00008854,0.00054813,-0.000
|
|---|
| 10618 | 63470,0.00068224,0.00054967,-0.00043452,0.00010393,0.00365621,0.003261
|
|---|
| 10619 | 32,0.00724263,-0.00104644,0.00666239,-0.13448762,0.02414836,-0.1319481
|
|---|
| 10620 | 9,0.14585344,-0.02803786,0.13278723,-0.00009562,0.00003492,-0.00005473
|
|---|
| 10621 | ,0.00017140,-0.00019021,0.00021427,-0.00217232,0.00014104,-0.00109076,
|
|---|
| 10622 | 0.00037382,-0.00000222,0.00026917,0.00007688,0.00002611,-0.00006479,0.
|
|---|
| 10623 | 00017674,-0.00006245,-0.00002554,0.00005812,-0.00000241,0.00004990,-0.
|
|---|
| 10624 | 00002013,-0.00008234,-0.00020260,-0.00004171,0.00001650,-0.00001983,0.
|
|---|
| 10625 | 00008516,-0.00000446,-0.00001917,0.00004744,-0.00000522,-0.00000042,0.
|
|---|
| 10626 | 00437988,0.00598095,-0.00203421,-0.00039170,0.00088812,-0.00151414,-0.
|
|---|
| 10627 | 00204428,0.01768083,-0.01551241,-0.00041238,0.00034628,-0.00075198,-0.
|
|---|
| 10628 | 00004092,0.00018438,0.00000085,-0.00057706,-0.00032748,-0.00056317,-0.
|
|---|
| 10629 | 00201017,0.00283268,-0.00354021,0.00490625,-0.02031851,0.02012214,-0.0
|
|---|
| 10630 | 0518858,0.00754315,-0.00965849,0.00315037,0.00058716,0.00028518,0.0045
|
|---|
| 10631 | 1635,0.00054173,0.00106132,-0.00801749,-0.00378469,0.00346866,-0.00006
|
|---|
| 10632 | 326,0.00008390,-0.00011412,-0.00001653,0.00001383,-0.00004858,-0.00000
|
|---|
| 10633 | 115,0.00001957,0.00000181,0.00003848,0.00024694,-0.00002373,0.00003671
|
|---|
| 10634 | ,0.00004045,0.00013331,0.00001880,-0.00004960,0.00002980,0.00220913,-0
|
|---|
| 10635 | .00184480,0.00327037,-0.35092354,-0.04226644,-0.11149275,0.00075705,-0
|
|---|
| 10636 | .00012486,0.00028242,-0.00021976,-0.00081359,0.00010091,0.00079322,0.0
|
|---|
| 10637 | 0064867,-0.00023421,-0.00066028,-0.00028693,-0.00009180,0.00149586,0.0
|
|---|
| 10638 | 0156759,-0.00063765,-0.00035524,-0.00031541,0.00036150,0.34953674,-0.0
|
|---|
| 10639 | 0004346,0.00000866,-0.00003067,0.00010181,-0.00011130,0.00009023,-0.00
|
|---|
| 10640 | 122211,0.00006764,-0.00052441,0.00016549,0.00002954,0.00012695,0.00003
|
|---|
| 10641 | 609,0.00001351,-0.00002520,0.00010130,-0.00003102,-0.00000728,0.000032
|
|---|
| 10642 | 91,-0.00000288,0.00002815,-0.00001034,-0.00004079,-0.00011082,-0.00002
|
|---|
| 10643 | 297,0.00001031,-0.00000870,0.00004293,-0.00000603,-0.00001170,0.000026
|
|---|
| 10644 | 62,-0.00000144,-0.00000016,0.00222657,0.00292464,-0.00010872,-0.000203
|
|---|
| 10645 | 06,0.00065615,-0.00066347,0.00592049,0.00528042,-0.00795362,-0.0003651
|
|---|
| 10646 | 6,-0.00003388,-0.00053152,0.00001822,0.00009887,-0.00004060,-0.0003302
|
|---|
| 10647 | 5,-0.00013058,-0.00018380,-0.00173338,-0.00034961,-0.00175502,-0.00165
|
|---|
| 10648 | 947,-0.01363802,0.01162836,0.01910377,0.00807132,-0.00256216,-0.000246
|
|---|
| 10649 | 70,-0.00187921,0.00427381,-0.00122036,-0.00082924,0.00243728,-0.015137
|
|---|
| 10650 | 74,-0.00216602,-0.01199330,-0.00001811,0.00003318,-0.00003280,-0.00000
|
|---|
| 10651 | 626,0.00001867,-0.00003007,-0.00000101,0.00002934,-0.00001557,0.000011
|
|---|
| 10652 | 03,0.00011370,-0.00001754,0.00002621,0.00004932,0.00006726,0.00001332,
|
|---|
| 10653 | -0.00002188,0.00001501,0.00050516,-0.00044318,0.00009605,-0.03824053,-
|
|---|
| 10654 | 0.04480105,0.02266088,0.00163518,0.00096723,0.00041108,-0.00121149,0.0
|
|---|
| 10655 | 0063698,0.00005806,0.00012984,0.00028655,-0.00027239,0.00012618,-0.000
|
|---|
| 10656 | 10134,0.00002677,0.00050959,0.00068745,-0.00114551,0.00029157,-0.00040
|
|---|
| 10657 | 197,0.00027450,0.03073797,0.04521015,0.00003567,-0.00002591,0.00000683
|
|---|
| 10658 | ,-0.00002573,0.00000159,-0.00005114,0.00004104,-0.00004167,0.00012651,
|
|---|
| 10659 | -0.00001051,0.00000477,-0.00006235,-0.00003912,0.00000394,-0.00000458,
|
|---|
| 10660 | -0.00002121,0.00001307,0.00003054,-0.00000795,-0.00000311,-0.00000682,
|
|---|
| 10661 | 0.00000530,0.00003592,0.00004776,0.00000980,-0.00000444,-0.00000174,-0
|
|---|
| 10662 | .00001165,-0.00000226,0.00000139,-0.00000652,0.00000293,0.00000056,-0.
|
|---|
| 10663 | 00053206,-0.00004532,0.00012796,-0.00036071,0.00003771,0.00056006,-0.0
|
|---|
| 10664 | 0413718,-0.00290610,-0.00430049,0.00036647,0.00002255,-0.00014927,-0.0
|
|---|
| 10665 | 0003552,-0.00005198,0.00002140,0.00003970,0.00015926,-0.00004309,0.001
|
|---|
| 10666 | 57321,0.00046034,-0.00053936,0.00352524,0.00467239,-0.00302289,-0.0244
|
|---|
| 10667 | 4321,-0.00713161,-0.00558055,0.00060302,0.00515643,-0.00313242,0.00243
|
|---|
| 10668 | 292,0.00273813,0.00053631,0.01262296,-0.00772405,0.00610380,-0.0000141
|
|---|
| 10669 | 1,0.00000827,-0.00001737,0.00000573,-0.00002736,0.00002387,0.00000395,
|
|---|
| 10670 | -0.00002099,0.00002659,0.00001006,-0.00001240,0.00000108,-0.00000526,-
|
|---|
| 10671 | 0.00004132,-0.00002098,-0.00001236,-0.00001521,-0.00000542,0.00081647,
|
|---|
| 10672 | -0.00171193,0.00111493,-0.10926827,0.02124992,-0.07844997,-0.00195311,
|
|---|
| 10673 | -0.00069902,0.00014480,0.00013188,0.00033589,0.00120857,0.00037190,0.0
|
|---|
| 10674 | 0010705,0.00000450,-0.00040285,-0.00017673,-0.00007270,0.00061682,-0.0
|
|---|
| 10675 | 0030137,0.00007760,-0.00029005,-0.00003834,-0.00052745,0.11809901,-0.0
|
|---|
| 10676 | 1422846,0.08599622,0.00000048,0.00000007,0.00000012,-0.00000165,0.0000
|
|---|
| 10677 | 0112,-0.00000071,0.00000992,-0.00000256,0.00000449,-0.00000174,0.00000
|
|---|
| 10678 | 002,-0.00000111,-0.00000029,0.,0.00000008,-0.00000114,0.00000034,0.000
|
|---|
| 10679 | 00009,-0.00000041,-0.00000008,-0.00000032,0.00000021,0.,0.00000073,0.0
|
|---|
| 10680 | 0000042,-0.00000027,-0.00000014,-0.00000043,0.00000003,0.00000009,-0.0
|
|---|
| 10681 | 0000026,-0.00000002,-0.00000001,-0.00001524,-0.00001554,-0.00000867,-0
|
|---|
| 10682 | .00001138,-0.00000425,0.00001132,-0.00005215,-0.00004993,0.00001461,0.
|
|---|
| 10683 | 00000651,-0.00001011,-0.00000883,-0.00000075,-0.00000089,0.00000146,0.
|
|---|
| 10684 | 00000166,0.00000452,0.00000005,0.00005162,0.00006871,0.00002067,-0.000
|
|---|
| 10685 | 00912,0.00005426,-0.00002021,-0.00040783,0.00002645,-0.00017626,-0.000
|
|---|
| 10686 | 05578,0.00033158,0.00012906,-0.00102772,-0.00037860,0.00018911,-0.0031
|
|---|
| 10687 | 1655,-0.00468207,-0.00077083,-0.00000183,0.00000211,-0.00000383,-0.000
|
|---|
| 10688 | 00173,-0.00000174,0.00000041,0.00000058,-0.00000099,0.00000145,0.00000
|
|---|
| 10689 | 040,-0.00000077,0.00000013,-0.00000001,-0.00000143,-0.00000041,-0.0000
|
|---|
| 10690 | 0065,-0.00000063,-0.00000036,0.00006400,-0.00017870,0.00014833,0.00069
|
|---|
| 10691 | 909,-0.00067817,0.00103110,0.00013926,-0.00006896,0.00005920,-0.003631
|
|---|
| 10692 | 69,-0.00139364,-0.00399582,0.00317958,0.01828279,-0.02001576,-0.058717
|
|---|
| 10693 | 03,0.00633907,-0.01739184,0.00531768,-0.01706762,0.01881516,0.00052629
|
|---|
| 10694 | ,0.00160062,0.00085396,0.00011305,0.00002544,0.00000875,0.05638094,0.0
|
|---|
| 10695 | 0000152,-0.00000014,-0.00000009,-0.00000849,0.00000408,-0.00000129,0.0
|
|---|
| 10696 | 0004325,-0.00000567,0.00001879,-0.00001078,-0.00000004,-0.00000364,-0.
|
|---|
| 10697 | 00000022,0.00000006,0.,-0.00000465,0.00000100,-0.00000011,-0.00000162,
|
|---|
| 10698 | 0.00000010,-0.00000131,0.00000111,0.00000063,0.00000230,0.00000257,-0.
|
|---|
| 10699 | 00000165,-0.00000225,-0.00000202,0.00000040,0.00000049,-0.00000120,0.0
|
|---|
| 10700 | 0000007,-0.00000028,-0.00004598,-0.00004366,0.00000674,-0.00016062,-0.
|
|---|
| 10701 | 00003710,0.00005145,-0.00011157,-0.00001776,-0.00000142,0.00006949,0.0
|
|---|
| 10702 | 0010161,-0.00005876,-0.00001203,-0.00000387,-0.00000022,0.00002489,0.0
|
|---|
| 10703 | 0002878,-0.00002881,0.00003232,-0.00007618,-0.00004315,0.00007165,-0.0
|
|---|
| 10704 | 0001671,-0.00002062,-0.00043660,0.00002575,-0.00043732,0.00026575,-0.0
|
|---|
| 10705 | 0016524,-0.00069150,-0.00026235,-0.00029835,-0.00049380,-0.00451270,0.
|
|---|
| 10706 | 00264897,0.00269903,-0.00000047,0.00000798,-0.00000768,0.00000607,-0.0
|
|---|
| 10707 | 0000556,0.00000670,-0.00000134,-0.00000621,0.00000677,0.00000150,-0.00
|
|---|
| 10708 | 000207,0.00000063,-0.00000303,-0.00001735,-0.00000312,-0.00000408,-0.0
|
|---|
| 10709 | 0000406,-0.00000096,0.00004514,-0.00009720,0.00030245,0.00028349,-0.00
|
|---|
| 10710 | 063811,0.00104754,0.00007664,-0.00005773,0.00027923,-0.00099263,0.0039
|
|---|
| 10711 | 7727,0.00216423,-0.00143840,0.00251727,0.00095976,0.00612900,-0.174791
|
|---|
| 10712 | 42,0.14804532,0.00237461,-0.00769163,0.01399701,0.00130453,-0.00135178
|
|---|
| 10713 | ,-0.00233659,0.00016566,0.00002462,0.00004773,-0.00404472,0.17744234,-
|
|---|
| 10714 | 0.00000142,0.,0.00000010,0.00000824,-0.00000423,0.00000161,-0.00004275
|
|---|
| 10715 | ,0.00000686,-0.00001525,0.00000907,0.00000003,0.00000287,0.00000020,0.
|
|---|
| 10716 | 00000022,0.00000037,0.00000458,-0.00000099,0.00000004,0.00000148,-0.00
|
|---|
| 10717 | 000006,0.00000125,-0.00000108,-0.00000056,-0.00000227,-0.00000280,0.00
|
|---|
| 10718 | 000160,0.00000214,0.00000196,-0.00000037,-0.00000055,0.00000119,-0.000
|
|---|
| 10719 | 00010,0.00000028,0.00003050,0.00005165,0.00001581,0.00016635,0.0000248
|
|---|
| 10720 | 5,-0.00005882,0.00008187,0.00001537,0.00003676,-0.00009463,-0.00007421
|
|---|
| 10721 | ,0.00010055,0.00000853,0.00000277,-0.00000182,-0.00002403,-0.00002994,
|
|---|
| 10722 | 0.00002599,0.00007097,-0.00000716,-0.00006307,-0.00003755,-0.00001777,
|
|---|
| 10723 | -0.00006277,0.00034366,-0.00018984,0.00023790,0.00020306,-0.00065255,-
|
|---|
| 10724 | 0.00013785,0.00008773,-0.00055476,0.00000884,-0.00095434,0.00260661,0.
|
|---|
| 10725 | 00418099,0.00000173,-0.00000396,0.00000537,-0.00000013,0.00000679,-0.0
|
|---|
| 10726 | 0000493,-0.00000442,0.00000385,-0.00000890,-0.00000200,0.00000247,-0.0
|
|---|
| 10727 | 0000107,0.00000233,0.00001690,0.00000229,0.00000401,0.00000386,0.00000
|
|---|
| 10728 | 119,-0.00010467,0.00017777,-0.00009911,-0.00003205,0.00054185,-0.00040
|
|---|
| 10729 | 905,-0.00009496,0.00019696,-0.00009660,-0.00441535,0.00195819,0.002029
|
|---|
| 10730 | 44,0.00101976,0.01162054,-0.00769889,-0.01716012,0.14813040,-0.2063689
|
|---|
| 10731 | 8,-0.00197198,0.00348238,-0.00055483,0.00117251,-0.00217458,-0.0012545
|
|---|
| 10732 | 5,-0.00011696,-0.00000774,-0.00004490,0.02066345,-0.16350442,0.2117646
|
|---|
| 10733 | 6,0.00000221,-0.00000047,0.,-0.00001015,0.00000488,-0.00000243,0.00005
|
|---|
| 10734 | 475,-0.00000680,0.00002241,-0.00001163,-0.00000015,-0.00000482,-0.0000
|
|---|
| 10735 | 0090,-0.00000022,-0.00000018,-0.00000581,0.00000128,0.00000039,-0.0000
|
|---|
| 10736 | 0183,0.00000016,-0.00000152,0.00000116,0.00000128,0.00000334,0.0000031
|
|---|
| 10737 | 8,-0.00000183,-0.00000235,-0.00000258,0.00000047,0.00000067,-0.0000014
|
|---|
| 10738 | 6,0.00000018,-0.00000031,-0.00005438,-0.00006711,0.00000585,-0.0001881
|
|---|
| 10739 | 1,-0.00004256,0.00006984,-0.00020928,-0.00013668,0.00003351,0.00009725
|
|---|
| 10740 | ,0.00010752,-0.00009496,-0.00001110,-0.00000537,0.00000068,0.00003181,
|
|---|
| 10741 | 0.00003329,-0.00003125,-0.00005053,-0.00004772,0.00005437,0.00004043,0
|
|---|
| 10742 | .00009303,-0.00005572,-0.00022474,0.00019968,-0.00051910,-0.00030618,0
|
|---|
| 10743 | .00277723,-0.00090520,-0.01687373,0.00287688,-0.01368101,0.00024384,-0
|
|---|
| 10744 | .00427083,0.00064851,-0.00000089,0.00000524,-0.00000572,0.00000312,-0.
|
|---|
| 10745 | 00000734,0.00000716,0.00000275,-0.00000541,0.00000917,0.00000192,-0.00
|
|---|
| 10746 | 000362,0.00000124,-0.00000351,-0.00002036,-0.00000333,-0.00000453,-0.0
|
|---|
| 10747 | 0000410,-0.00000144,0.00011197,-0.00014271,0.00014775,-0.00152473,-0.0
|
|---|
| 10748 | 0028216,-0.00057154,0.00118715,-0.00051596,0.00093120,-0.25428975,0.01
|
|---|
| 10749 | 404408,-0.13221754,0.00287448,-0.00114464,0.00046544,0.00238225,-0.001
|
|---|
| 10750 | 56420,-0.00115998,-0.00007271,-0.00028317,0.00051586,-0.00020085,0.000
|
|---|
| 10751 | 39793,0.00018202,0.00023386,-0.00011842,0.00026547,-0.00001314,-0.0000
|
|---|
| 10752 | 3002,0.00012979,0.26669739,-0.00000009,-0.00000012,0.00000031,0.000000
|
|---|
| 10753 | 91,0.00000014,-0.00000054,0.00000193,0.00000004,0.00000151,0.,-0.00000
|
|---|
| 10754 | 045,-0.00000060,-0.00000022,0.00000001,0.00000044,0.00000011,0.0000001
|
|---|
| 10755 | 5,-0.00000005,-0.00000001,0.00000002,0.00000001,-0.00000002,0.00000037
|
|---|
| 10756 | ,0.00000072,-0.00000032,0.00000012,0.00000047,0.00000001,-0.00000001,-
|
|---|
| 10757 | 0.00000003,0.00000003,-0.00000002,0.00000006,-0.00000198,-0.00002663,-
|
|---|
| 10758 | 0.00000117,0.00002600,0.00000460,-0.00000117,-0.00010325,-0.00008006,0
|
|---|
| 10759 | .00007320,-0.00001488,-0.00002397,0.00001477,-0.00000098,0.00000222,0.
|
|---|
| 10760 | 00000029,-0.00000402,-0.00000056,0.00000977,0.00007954,-0.00001003,-0.
|
|---|
| 10761 | 00003143,-0.00001288,0.00008036,-0.00009340,-0.00015482,0.00033198,-0.
|
|---|
| 10762 | 00007367,0.00112823,-0.00140562,-0.00226905,-0.01499204,0.00591197,-0.
|
|---|
| 10763 | 01171284,-0.00374593,0.00129883,0.00459917,0.00000063,-0.00000064,0.00
|
|---|
| 10764 | 000094,0.00000044,0.00000103,-0.00000072,-0.00000110,-0.00000036,-0.00
|
|---|
| 10765 | 000120,-0.00000084,-0.00000084,-0.00000004,0.00000060,0.00000325,-0.00
|
|---|
| 10766 | 000082,0.00000040,0.00000035,0.00000010,0.00002291,0.00001732,0.000133
|
|---|
| 10767 | 94,-0.00097249,0.00023187,-0.00048471,0.00062729,0.00050409,0.00034326
|
|---|
| 10768 | ,0.01305093,-0.05195581,0.02157460,0.01822692,0.00360753,0.01056745,-0
|
|---|
| 10769 | .00218320,0.00081165,0.00605412,-0.00025048,-0.00059064,0.00000219,0.0
|
|---|
| 10770 | 0039242,-0.00049026,-0.00066838,0.00010554,-0.00025893,0.00009714,0.00
|
|---|
| 10771 | 099179,-0.00011818,0.00045025,-0.01312599,0.04342689,0.00000053,0.0000
|
|---|
| 10772 | 0011,-0.00000014,-0.00000540,0.00000288,-0.00000058,0.00002832,-0.0000
|
|---|
| 10773 | 0501,0.00001037,-0.00000737,-0.00000013,-0.00000166,0.00000037,0.00000
|
|---|
| 10774 | 001,0.,-0.00000290,0.00000060,-0.00000046,-0.00000098,0.00000013,-0.00
|
|---|
| 10775 | 000081,0.00000082,0.00000034,0.00000134,0.00000186,-0.00000122,-0.0000
|
|---|
| 10776 | 0163,-0.00000129,0.00000032,0.00000035,-0.00000077,0.00000005,-0.00000
|
|---|
| 10777 | 022,-0.00001594,-0.00004015,-0.00001019,-0.00012117,-0.00001610,0.0000
|
|---|
| 10778 | 3676,-0.00001413,0.00006003,-0.00002614,0.00006195,0.00006997,-0.00006
|
|---|
| 10779 | 951,-0.00000799,-0.00000180,0.00000233,0.00001500,0.00002304,-0.000017
|
|---|
| 10780 | 97,-0.00006625,-0.00009749,-0.00002557,0.00005446,-0.00005720,0.000060
|
|---|
| 10781 | 90,-0.00014075,0.00012372,0.00013439,0.00084808,-0.00137622,-0.0021951
|
|---|
| 10782 | 1,0.00539192,-0.00202495,0.00772029,0.00008474,0.00429210,0.00296597,0
|
|---|
| 10783 | .00000001,0.00000481,-0.00000457,0.00000280,-0.00000365,0.00000373,0.0
|
|---|
| 10784 | 0000056,-0.00000390,0.00000532,0.00000083,-0.00000144,0.00000058,-0.00
|
|---|
| 10785 | 000183,-0.00001161,-0.00000209,-0.00000304,-0.00000332,-0.00000052,-0.
|
|---|
| 10786 | 00004718,0.00004894,0.00006151,0.00006258,-0.00016550,0.00040001,-0.00
|
|---|
| 10787 | 023536,-0.00027457,0.00069159,-0.13109535,0.02221838,-0.13340353,-0.02
|
|---|
| 10788 | 021294,-0.00001582,-0.00669978,-0.00054255,0.00637158,0.00045747,0.000
|
|---|
| 10789 | 50527,0.00001213,-0.00020568,0.00018413,-0.00066055,-0.00050656,0.0000
|
|---|
| 10790 | 9061,0.00001931,-0.00013322,-0.00096581,-0.00010028,-0.00060697,0.1448
|
|---|
| 10791 | 3166,-0.02600885,0.13224697,0.00000122,-0.00000011,-0.00000011,-0.0000
|
|---|
| 10792 | 0743,0.00000358,-0.00000127,0.00003806,-0.00000527,0.00001403,-0.00000
|
|---|
| 10793 | 866,-0.00000001,-0.00000258,-0.00000007,-0.00000019,-0.00000031,-0.000
|
|---|
| 10794 | 00401,0.00000081,-0.00000007,-0.00000126,0.00000013,-0.00000110,0.0000
|
|---|
| 10795 | 0100,0.00000066,0.00000193,0.00000257,-0.00000146,-0.00000209,-0.00000
|
|---|
| 10796 | 179,0.00000038,0.00000052,-0.00000108,0.00000012,-0.00000028,-0.000026
|
|---|
| 10797 | 52,-0.00004216,-0.00000429,-0.00015714,-0.00002815,0.00004946,-0.00005
|
|---|
| 10798 | 952,0.00000889,-0.00003265,0.00008703,0.00009753,-0.00008477,-0.000009
|
|---|
| 10799 | 14,-0.00000287,0.00000222,0.00002410,0.00002640,-0.00002838,-0.0000938
|
|---|
| 10800 | 9,-0.00003717,0.00003943,0.00005446,-0.00002029,0.00004855,-0.00021241
|
|---|
| 10801 | ,0.00020838,-0.00000573,0.00040974,0.00019971,-0.00063733,0.00170380,-
|
|---|
| 10802 | 0.00090200,-0.00195375,0.00006125,0.00105181,-0.00077081,-0.00000039,0
|
|---|
| 10803 | .00000379,-0.00000432,0.00000243,-0.00000544,0.00000503,0.00000253,-0.
|
|---|
| 10804 | 00000396,0.00000727,0.00000166,-0.00000192,0.00000096,-0.00000296,-0.0
|
|---|
| 10805 | 0001657,-0.00000213,-0.00000368,-0.00000347,-0.00000093,0.00011898,-0.
|
|---|
| 10806 | 00004069,0.00006568,-0.00004314,-0.00017031,0.00043070,0.00005307,-0.0
|
|---|
| 10807 | 0014151,0.00020325,0.00568283,0.00379316,-0.00164461,-0.22433177,-0.13
|
|---|
| 10808 | 725332,0.04264290,-0.01620265,-0.01610606,0.00791125,-0.00182886,0.000
|
|---|
| 10809 | 12539,-0.00441626,-0.00079881,-0.00093771,0.00026738,0.00007683,0.0000
|
|---|
| 10810 | 0313,-0.00000802,0.00057685,0.00118631,0.00104826,0.00009302,0.0009089
|
|---|
| 10811 | 1,0.00132249,0.23480375,0.00000133,-0.00000007,-0.00000025,-0.00000883
|
|---|
| 10812 | ,0.00000412,-0.00000098,0.00004317,-0.00000633,0.00001700,-0.00001074,
|
|---|
| 10813 | -0.00000013,-0.00000309,0.,0.00000003,-0.00000026,-0.00000469,0.000000
|
|---|
| 10814 | 91,-0.00000021,-0.00000155,0.00000017,-0.00000127,0.00000114,0.0000006
|
|---|
| 10815 | 2,0.00000206,0.00000283,-0.00000175,-0.00000252,-0.00000205,0.00000047
|
|---|
| 10816 | ,0.00000054,-0.00000120,0.00000011,-0.00000033,-0.00003465,-0.00004264
|
|---|
| 10817 | ,-0.00000159,-0.00018598,-0.00002966,0.00006235,-0.00006165,0.00002816
|
|---|
| 10818 | ,-0.00004124,0.00009368,0.00010924,-0.00010735,-0.00001026,-0.00000580
|
|---|
| 10819 | ,0.00000030,0.00002704,0.00003300,-0.00002991,-0.00009195,-0.00015163,
|
|---|
| 10820 | -0.00003078,0.00006916,-0.00004719,0.00006419,0.00010669,-0.00050836,-
|
|---|
| 10821 | 0.00005282,-0.00112203,0.00105167,-0.00047844,-0.00006759,0.00128868,0
|
|---|
| 10822 | .00618370,0.00077013,-0.00011535,-0.00008258,-0.00000035,0.00000681,-0
|
|---|
| 10823 | .00000598,0.00000406,-0.00000573,0.00000653,0.00000118,-0.00000527,0.0
|
|---|
| 10824 | 0000816,0.00000157,-0.00000235,0.00000092,-0.00000293,-0.00001864,-0.0
|
|---|
| 10825 | 0000274,-0.00000444,-0.00000460,-0.00000091,-0.00009001,-0.00002854,0.
|
|---|
| 10826 | 00008212,-0.00010296,-0.00035829,-0.00019816,0.00023776,-0.00024543,0.
|
|---|
| 10827 | 00034913,-0.01632871,-0.00932708,0.00243810,-0.13739658,-0.14767950,0.
|
|---|
| 10828 | 04918764,0.00430495,0.00382733,-0.00072756,-0.00048684,0.00328599,0.00
|
|---|
| 10829 | 274762,0.00006461,0.00037046,0.00023287,0.00004763,0.00003014,0.000054
|
|---|
| 10830 | 55,0.00085275,-0.00133326,-0.00207895,0.00128473,-0.00127166,-0.002378
|
|---|
| 10831 | 72,0.14810157,0.15115136,-0.00000090,-0.00000010,0.00000021,0.00000542
|
|---|
| 10832 | ,-0.00000269,0.00000086,-0.00002632,0.00000537,-0.00001008,0.00000623,
|
|---|
| 10833 | -0.00000018,0.00000193,0.00000002,0.00000002,0.00000013,0.00000294,-0.
|
|---|
| 10834 | 00000059,0.00000006,0.00000094,-0.00000005,0.00000077,-0.00000063,-0.0
|
|---|
| 10835 | 0000018,-0.00000121,-0.00000176,0.00000110,0.00000138,0.00000128,-0.00
|
|---|
| 10836 | 000024,-0.00000033,0.00000072,-0.00000005,0.00000020,0.00002437,0.0000
|
|---|
| 10837 | 2725,0.00000829,0.00010257,0.00002378,-0.00003068,0.00003057,-0.000016
|
|---|
| 10838 | 25,0.00003256,-0.00005193,-0.00007045,0.00005983,0.00000593,0.00000187
|
|---|
| 10839 | ,-0.00000343,-0.00001448,-0.00001791,0.00001996,0.00011909,0.00001013,
|
|---|
| 10840 | -0.00005743,-0.00003470,0.00003215,-0.00005373,0.00005385,-0.00002207,
|
|---|
| 10841 | -0.00056867,0.00081240,0.00025883,0.00135518,-0.00279996,0.00576642,-0
|
|---|
| 10842 | .00058423,-0.00048936,0.00005173,-0.00090951,0.00000055,-0.00000322,0.
|
|---|
| 10843 | 00000457,-0.00000090,0.00000419,-0.00000336,-0.00000203,0.00000293,-0.
|
|---|
| 10844 | 00000512,-0.00000134,0.00000116,-0.00000069,0.00000219,0.00001125,0.00
|
|---|
| 10845 | 000125,0.00000268,0.00000283,0.00000064,0.00011525,0.00010859,0.000030
|
|---|
| 10846 | 61,0.00034623,-0.00024059,-0.00005582,-0.00022065,0.00014424,-0.000315
|
|---|
| 10847 | 80,0.01984702,0.01331233,-0.00224117,0.04275934,0.04925671,-0.06156666
|
|---|
| 10848 | ,-0.01385848,-0.01176253,0.00604986,-0.00378185,0.00306065,0.00078824,
|
|---|
| 10849 | -0.00080490,-0.00030819,0.00044825,-0.00002902,0.00004755,0.00000542,0
|
|---|
| 10850 | .00140711,-0.00189858,-0.00092728,0.00093208,-0.00257605,-0.00088698,-
|
|---|
| 10851 | 0.04445951,-0.05521115,0.05941200\\0.00000099,-0.00000162,-0.00000215,
|
|---|
| 10852 | 0.00000099,-0.00000116,-0.00000142,0.00000036,-0.00000089,-0.00000127,
|
|---|
| 10853 | -0.00000027,-0.00000111,-0.00000164,-0.00000017,-0.00000158,-0.0000023
|
|---|
| 10854 | 5,0.00000042,-0.00000183,-0.00000255,0.00000140,-0.00000177,-0.0000022
|
|---|
| 10855 | 7,0.00000130,-0.00000099,-0.00000117,-0.00000063,-0.00000097,-0.000001
|
|---|
| 10856 | 55,-0.00000056,-0.00000175,-0.00000266,0.00000046,-0.00000216,-0.00000
|
|---|
| 10857 | 303,0.00000027,-0.00000055,-0.00000064,0.00000005,-0.00000025,-0.00000
|
|---|
| 10858 | 036,0.00000022,-0.00000030,-0.00000031,-0.00000027,0.00000018,0.000000
|
|---|
| 10859 | 10,-0.00000042,0.00000048,0.00000060,0.00000048,-0.00000044,-0.0000005
|
|---|
| 10860 | 1,-0.00000013,0.00000022,0.00000031,0.00000017,-0.00000018,-0.00000026
|
|---|
| 10861 | ,-0.00000030,0.00000073,0.00000105,-0.00000061,0.00000120,0.00000163,-
|
|---|
| 10862 | 0.00000047,0.00000120,0.00000166,-0.00000016,0.00000079,0.00000112,-0.
|
|---|
| 10863 | 00000064,0.00000080,0.00000101,0.00000009,0.00000049,0.00000080,-0.000
|
|---|
| 10864 | 00083,0.00000036,0.00000033,0.00000013,-0.00000025,-0.00000036,0.00000
|
|---|
| 10865 | 096,-0.00000038,-0.00000033,0.00000043,-0.00000077,-0.00000102,-0.0000
|
|---|
| 10866 | 0030,0.00000052,0.00000088,-0.00000010,0.00000053,0.00000072,-0.000000
|
|---|
| 10867 | 93,0.00000167,0.00000197,-0.00000057,0.00000159,0.00000208,-0.00000042
|
|---|
| 10868 | ,0.00000142,0.00000200,-0.00000009,0.00000102,0.00000146,0.,0.00000066
|
|---|
| 10869 | ,0.00000102,0.00000028,0.00000037,0.00000056,0.00000013,0.00000023,0.0
|
|---|
| 10870 | 0000030,0.00000005,0.00000094,0.00000137,-0.00000082,0.00000187,0.0000
|
|---|
| 10871 | 0253,-0.00000050,0.00000169,0.00000233\\\@
|
|---|
| 10872 |
|
|---|
| 10873 |
|
|---|
| 10874 | ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES,
|
|---|
| 10875 | TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO.
|
|---|
| 10876 |
|
|---|
| 10877 | DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN
|
|---|
| 10878 | Job cpu time: 0 days 5 hours 29 minutes 9.1 seconds.
|
|---|
| 10879 | File lengths (MBytes): RWF= 1890 Int= 0 D2E= 0 Chk= 42 Scr= 1
|
|---|
| 10880 | Normal termination of Gaussian 09 at Thu Aug 1 12:14:33 2024.
|
|---|
![[ChimeraX Issue Tracking System]](/trac/ChimeraX/chrome/site/ChimeraX-icon.svg){kind=icon}
