Entering Gaussian System, Link 0=g03 Input=b00022.gjf Output=b00022.log Initial command: l1.exe .\gxx.inp b00022.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5400. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 18-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; -------------------- BICYCLO[2.2.2]OCTANE -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.45126 -0.00075 -0.77919 C -1.45127 0.00003 0.77919 C -0.00012 -0.00051 1.30075 C 0.72544 -1.25709 0.77884 C 0.72637 -1.2561 -0.77962 C -0.00012 0.00025 -1.30075 H -1.98063 -0.87974 -1.16822 H -1.98219 0.87705 -1.16866 H -1.98197 -0.87775 1.16913 H -1.98085 0.87904 1.16775 H -0.00012 -0.00099 2.39823 H 0.22946 -2.15554 1.16735 H 1.75102 -1.2774 1.16863 H 1.75244 -1.27464 -1.16823 H 0.23195 -2.15467 -1.16985 H -0.00011 0.00046 -2.39823 C 0.72501 1.25745 -0.77888 C 0.72589 1.25649 0.77966 H 1.75059 1.2789 -1.16867 H 0.22822 2.15563 -1.16708 H 0.23058 2.15475 1.16952 H 1.75194 1.27626 1.16834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.451264 -0.000746 -0.779192 2 6 0 -1.451268 0.000029 0.779193 3 6 0 -0.000122 -0.000514 1.300749 4 6 0 0.725442 -1.257088 0.778842 5 6 0 0.726371 -1.256101 -0.779623 6 6 0 -0.000117 0.000251 -1.300750 7 1 0 -1.980632 -0.879738 -1.168218 8 1 0 -1.982190 0.877048 -1.168660 9 1 0 -1.981974 -0.877749 1.169128 10 1 0 -1.980849 0.879041 1.167748 11 1 0 -0.000117 -0.000995 2.398228 12 1 0 0.229456 -2.155545 1.167348 13 1 0 1.751024 -1.277404 1.168630 14 1 0 1.752438 -1.274641 -1.168226 15 1 0 0.231953 -2.154670 -1.169855 16 1 0 -0.000113 0.000461 -2.398228 17 6 0 0.725009 1.257454 -0.778877 18 6 0 0.725894 1.256489 0.779657 19 1 0 1.750594 1.278904 -1.168671 20 1 0 0.228224 2.155627 -1.167080 21 1 0 0.230580 2.154752 1.169521 22 1 0 1.751936 1.276264 1.168341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558386 0.000000 3 C 2.536133 1.542026 0.000000 4 C 2.957011 2.513645 1.542015 0.000000 5 C 2.513565 2.958020 2.536186 1.558465 0.000000 6 C 1.542029 2.536140 2.601499 2.536147 1.542004 7 H 1.097359 2.201506 3.285005 3.355037 2.760529 8 H 1.097310 2.201175 3.285832 3.959617 3.469578 9 H 2.201531 1.097357 2.171313 2.761579 3.357962 10 H 2.201151 1.097312 2.171309 3.469626 3.959814 11 H 3.493112 2.174193 1.097478 2.174078 3.493109 12 H 3.355145 2.760796 2.171327 1.097343 2.201504 13 H 3.959611 3.469607 2.171271 1.097345 2.201376 14 H 3.469562 3.959919 3.284921 2.201387 1.097346 15 H 2.761381 3.357790 3.286051 2.201500 1.097341 16 H 2.174194 3.493116 3.698978 3.493084 2.174077 17 C 2.513809 2.957176 2.536365 2.957941 2.513556 18 C 2.958153 2.513708 1.542301 2.513578 2.957103 19 H 3.470028 3.960003 3.286329 3.357827 2.761638 20 H 2.760631 3.354888 3.285006 3.959857 3.469605 21 H 3.357418 2.761123 2.171547 3.469608 3.959658 22 H 3.960320 3.469975 2.171958 2.761028 3.355476 6 7 8 9 10 6 C 0.000000 7 H 2.171264 0.000000 8 H 2.171367 1.756786 0.000000 9 H 3.286174 2.337348 2.923109 0.000000 10 H 3.284670 2.924046 2.336410 1.756791 0.000000 11 H 3.698978 4.173028 4.173998 2.491413 2.492357 12 H 3.285067 3.459341 4.420965 2.554053 3.754219 13 H 3.285838 4.420888 4.903210 3.754331 4.310120 14 H 2.171257 3.753899 4.310128 4.423413 4.902301 15 H 2.171330 2.553622 3.754164 3.464512 4.423153 16 H 1.097478 2.492013 2.491760 4.174333 4.172698 17 C 1.542310 3.469823 2.761443 3.959997 3.354731 18 C 2.536399 3.960172 3.357623 3.469756 2.760351 19 H 2.171955 4.310659 3.754353 4.903930 4.420680 20 H 2.171556 3.753996 2.553566 4.420884 3.458482 21 H 3.285930 4.422964 3.463520 3.753859 2.553010 22 H 3.285469 4.903052 4.423194 4.310668 3.753860 11 12 13 14 15 11 H 0.000000 12 H 2.491958 0.000000 13 H 2.491511 1.756787 0.000000 14 H 4.172914 2.924102 2.336858 0.000000 15 H 4.174133 2.337204 2.923300 1.756795 0.000000 16 H 4.796456 4.173056 4.173954 2.492032 2.491455 17 C 3.493351 3.960041 3.357231 2.760201 3.469663 18 C 2.174426 3.469687 2.760943 3.354796 3.959871 19 H 4.174434 4.423379 3.463768 2.553546 3.754425 20 H 4.173077 4.902627 4.422687 3.753661 4.310300 21 H 2.492025 4.310298 3.753858 4.420617 4.903448 22 H 2.492730 3.754365 2.553668 3.459286 4.421405 16 17 18 19 20 16 H 0.000000 17 C 2.174427 0.000000 18 C 3.493372 1.558535 0.000000 19 H 2.492228 1.097371 2.201476 0.000000 20 H 2.492510 1.097366 2.201342 1.756775 0.000000 21 H 4.174089 2.201332 1.097364 2.923132 2.336602 22 H 4.173459 2.201497 1.097373 2.337014 2.923896 21 22 21 H 0.000000 22 H 1.756778 0.000000 Stoichiometry C8H14 Framework group C1[X(C8H14)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779035 1.290807 -0.663499 2 6 0 0.779351 1.290525 -0.663686 3 6 0 1.300749 0.000401 0.000822 4 6 0 0.778376 -0.069966 1.449954 5 6 0 -0.780088 -0.071313 1.448997 6 6 0 -1.300750 -0.000069 -0.000697 7 1 0 -1.168274 2.163629 -0.124174 8 1 0 -1.168175 1.361337 -1.687064 9 1 0 1.169073 2.164016 -0.125800 10 1 0 1.168234 1.359337 -1.687467 11 1 0 2.398227 0.000665 0.001607 12 1 0 1.166659 0.782111 2.022111 13 1 0 1.168046 -0.972628 1.937319 14 1 0 -1.168809 -0.975252 1.934753 15 1 0 -1.170543 0.779388 2.021720 16 1 0 -2.398228 -0.000216 -0.001238 17 6 0 -0.778569 -1.219979 -0.786741 18 6 0 0.779965 -1.220255 -0.784974 19 1 0 -1.168468 -2.141784 -0.336766 20 1 0 -1.166441 -1.189130 -1.812809 21 1 0 1.170159 -1.190721 -1.810198 22 1 0 1.168543 -2.141666 -0.333049 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4243995 2.3327053 2.3325294 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.472162802643 2.439272382870 -1.253830837367 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.472162802643 2.439272382870 -1.253830837367 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.472162802643 2.439272382870 -1.253830837367 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.472162802643 2.439272382870 -1.253830837367 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.472759845292 2.438738645141 -1.254184610900 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.472759845292 2.438738645141 -1.254184610900 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.472759845292 2.438738645141 -1.254184610900 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.472759845292 2.438738645141 -1.254184610900 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.458059541032 0.000758199189 0.001552832295 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.458059541032 0.000758199189 0.001552832295 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.458059541032 0.000758199189 0.001552832295 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.458059541032 0.000758199189 0.001552832295 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.470917872148 -0.132215768949 2.740016263384 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.470917872148 -0.132215768949 2.740016263384 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.470917872148 -0.132215768949 2.740016263384 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.470917872148 -0.132215768949 2.740016263384 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.474153070645 -0.134761592722 2.738207476378 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -1.474153070645 -0.134761592722 2.738207476378 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -1.474153070645 -0.134761592722 2.738207476378 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.474153070645 -0.134761592722 2.738207476378 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.458060553333 -0.000129721716 -0.001317528276 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.458060553333 -0.000129721716 -0.001317528276 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.458060553333 -0.000129721716 -0.001317528276 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.458060553333 -0.000129721716 -0.001317528276 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -2.207717866067 4.088666971210 -0.234654122934 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -2.207717866067 4.088666971210 -0.234654122934 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -2.207530809615 2.572554852138 -3.188088174708 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -2.207530809615 2.572554852138 -3.188088174708 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 2.209228197648 4.089398337957 -0.237727463279 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 2.209228197648 4.089398337957 -0.237727463279 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.207642484427 2.568773758127 -3.188850529697 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.207642484427 2.568773758127 -3.188850529697 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 4.531992744027 0.001256936808 0.003036713959 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 4.531992744027 0.001256936808 0.003036713959 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.204666836910 1.477975924017 3.821235414884 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 2.204666836910 1.477975924017 3.821235414884 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.207287197253 -1.838000795392 3.661002185407 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.207287197253 -1.838000795392 3.661002185407 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.208728668240 -1.842959859397 3.656152970232 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.208728668240 -1.842959859397 3.656152970232 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 -2.212005668593 1.472829481023 3.820496484673 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 -2.212005668593 1.472829481023 3.820496484673 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 -4.531993915680 -0.000409117357 -0.002338747669 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 -4.531993915680 -0.000409117357 -0.002338747669 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 45 S 6 bf 111 - 111 -1.471282294125 -2.305426113329 -1.486725585864 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 46 SP 3 bf 112 - 115 -1.471282294125 -2.305426113329 -1.486725585864 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 47 SP 1 bf 116 - 119 -1.471282294125 -2.305426113329 -1.486725585864 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 48 D 1 bf 120 - 125 -1.471282294125 -2.305426113329 -1.486725585864 0.8000000000D+00 0.1000000000D+01 Atom C18 Shell 49 S 6 bf 126 - 126 1.473919848677 -2.305948095937 -1.483385611234 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 50 SP 3 bf 127 - 130 1.473919848677 -2.305948095937 -1.483385611234 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 51 SP 1 bf 131 - 134 1.473919848677 -2.305948095937 -1.483385611234 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 52 D 1 bf 135 - 140 1.473919848677 -2.305948095937 -1.483385611234 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 53 S 3 bf 141 - 141 -2.208084102884 -4.047385852979 -0.636396387285 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 54 S 1 bf 142 - 142 -2.208084102884 -4.047385852979 -0.636396387285 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 55 S 3 bf 143 - 143 -2.204253615300 -2.247129432193 -3.425712582627 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 56 S 1 bf 144 - 144 -2.204253615300 -2.247129432193 -3.425712582627 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 57 S 3 bf 145 - 145 2.211280266076 -2.250135925937 -3.420778169142 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 58 S 1 bf 146 - 146 2.211280266076 -2.250135925937 -3.420778169142 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 59 S 3 bf 147 - 147 2.208226601620 -4.047162885315 -0.629371982320 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 60 S 1 bf 148 - 148 2.208226601620 -4.047162885315 -0.629371982320 0.1612777588D+00 0.1000000000D+01 There are 148 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 411.0507832326 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 148 RedAO= T NBF= 148 NBsUse= 148 1.00D-06 NBFU= 148 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -313.289933621 A.U. after 12 cycles Convg = 0.5041D-08 -V/T = 2.0102 S**2 = 0.0000 Range of M.O.s used for correlation: 1 148 NBasis= 148 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 148 NOA= 31 NOB= 31 NVA= 117 NVB= 117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 69 IRICut= 69 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 69 degrees of freedom in the 1st order CPHF. 66 vectors were produced by pass 0. AX will form 66 AO Fock derivatives at one time. 66 vectors were produced by pass 1. 66 vectors were produced by pass 2. 66 vectors were produced by pass 3. 66 vectors were produced by pass 4. 27 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.14D-15 Conv= 1.00D-12. Inverted reduced A of dimension 360 with in-core refinement. Isotropic polarizability for W= 0.000000 77.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17705 -10.17702 -10.17165 -10.17162 -10.17160 Alpha occ. eigenvalues -- -10.17147 -10.17145 -10.17143 -0.84454 -0.74339 Alpha occ. eigenvalues -- -0.72754 -0.72751 -0.60032 -0.60028 -0.57850 Alpha occ. eigenvalues -- -0.49232 -0.47919 -0.46427 -0.46423 -0.39623 Alpha occ. eigenvalues -- -0.37325 -0.37322 -0.36861 -0.36402 -0.36399 Alpha occ. eigenvalues -- -0.34603 -0.34595 -0.31219 -0.28140 -0.27660 Alpha occ. eigenvalues -- -0.27655 Alpha virt. eigenvalues -- 0.06892 0.11454 0.11456 0.13586 0.14751 Alpha virt. eigenvalues -- 0.14751 0.16366 0.17675 0.17677 0.18356 Alpha virt. eigenvalues -- 0.18664 0.19396 0.21457 0.21464 0.21674 Alpha virt. eigenvalues -- 0.21677 0.24042 0.25561 0.25563 0.27397 Alpha virt. eigenvalues -- 0.33598 0.35523 0.35535 0.51076 0.51079 Alpha virt. eigenvalues -- 0.52977 0.52984 0.54382 0.62876 0.63636 Alpha virt. eigenvalues -- 0.63641 0.64884 0.64887 0.65568 0.67035 Alpha virt. eigenvalues -- 0.70986 0.71450 0.71458 0.73416 0.73420 Alpha virt. eigenvalues -- 0.80307 0.81467 0.81470 0.86150 0.86939 Alpha virt. eigenvalues -- 0.86942 0.87615 0.88325 0.88326 0.90391 Alpha virt. eigenvalues -- 0.93310 0.94840 0.94843 0.94856 0.95877 Alpha virt. eigenvalues -- 0.98080 0.98081 0.98224 1.03638 1.03650 Alpha virt. eigenvalues -- 1.15934 1.33129 1.33135 1.41339 1.41344 Alpha virt. eigenvalues -- 1.45324 1.45432 1.52689 1.65427 1.67656 Alpha virt. eigenvalues -- 1.67681 1.68057 1.68068 1.75106 1.75119 Alpha virt. eigenvalues -- 1.88571 1.90584 1.90599 1.96761 1.96775 Alpha virt. eigenvalues -- 2.00003 2.01296 2.01591 2.01619 2.05648 Alpha virt. eigenvalues -- 2.05651 2.12224 2.14277 2.14677 2.22607 Alpha virt. eigenvalues -- 2.22612 2.23576 2.37335 2.37336 2.41130 Alpha virt. eigenvalues -- 2.41135 2.42678 2.44540 2.45234 2.45248 Alpha virt. eigenvalues -- 2.51130 2.68084 2.68145 2.68153 2.69787 Alpha virt. eigenvalues -- 2.69792 2.75342 2.83438 2.83448 4.14265 Alpha virt. eigenvalues -- 4.27023 4.27029 4.41482 4.53332 4.60148 Alpha virt. eigenvalues -- 4.60152 4.93188 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17705 -10.17702 -10.17165 -10.17162 -10.17160 1 1 C 1S 0.01288 0.01311 -0.14563 0.58861 0.35540 2 2S 0.00016 0.00044 -0.00751 0.02967 0.01761 3 2PX 0.00010 -0.00001 -0.00006 0.00005 -0.00006 4 2PY -0.00029 -0.00001 0.00014 -0.00007 0.00001 5 2PZ 0.00015 0.00001 0.00008 0.00012 -0.00008 6 3S 0.00903 0.00308 0.00252 -0.00871 -0.00456 7 3PX 0.00057 -0.00052 -0.00011 0.00075 0.00058 8 3PY -0.00318 -0.00108 -0.00064 0.00062 0.00017 9 3PZ 0.00163 0.00055 -0.00026 -0.00065 0.00022 10 4XX -0.00022 -0.00023 0.00130 -0.00554 -0.00348 11 4YY -0.00020 -0.00032 0.00131 -0.00532 -0.00329 12 4ZZ -0.00016 -0.00025 0.00122 -0.00526 -0.00325 13 4XY -0.00013 -0.00013 0.00002 -0.00006 -0.00002 14 4XZ 0.00007 0.00007 -0.00002 0.00003 0.00001 15 4YZ 0.00003 0.00006 -0.00001 0.00008 0.00000 16 2 C 1S -0.01283 0.01316 -0.14525 0.58729 0.35438 17 2S -0.00015 0.00044 -0.00749 0.02960 0.01755 18 2PX 0.00010 0.00001 0.00006 -0.00005 0.00006 19 2PY 0.00029 -0.00002 0.00014 -0.00007 0.00001 20 2PZ -0.00015 0.00001 0.00008 0.00012 -0.00008 21 3S -0.00902 0.00311 0.00252 -0.00867 -0.00453 22 3PX 0.00058 0.00051 0.00012 -0.00076 -0.00059 23 3PY 0.00317 -0.00109 -0.00065 0.00061 0.00017 24 3PZ -0.00163 0.00056 -0.00025 -0.00065 0.00023 25 4XX 0.00022 -0.00023 0.00130 -0.00553 -0.00347 26 4YY 0.00020 -0.00032 0.00131 -0.00531 -0.00328 27 4ZZ 0.00016 -0.00025 0.00122 -0.00525 -0.00324 28 4XY -0.00013 0.00013 -0.00002 0.00006 0.00002 29 4XZ 0.00007 -0.00007 0.00002 -0.00003 -0.00001 30 4YZ -0.00003 0.00006 -0.00001 0.00008 0.00000 31 3 C 1S -0.70089 0.70327 -0.00814 -0.00525 -0.02089 32 2S -0.03736 0.03535 -0.00047 -0.00030 -0.00121 33 2PX 0.00072 -0.00013 0.00002 0.00001 0.00004 34 2PY 0.00000 0.00000 0.00008 -0.00005 -0.00002 35 2PZ 0.00000 0.00000 0.00004 0.00007 -0.00004 36 3S 0.02631 -0.01404 0.00150 0.00097 0.00389 37 3PX -0.00747 0.00063 -0.00011 -0.00007 -0.00029 38 3PY 0.00000 0.00000 -0.00148 0.00103 0.00032 39 3PZ 0.00000 0.00000 -0.00086 -0.00146 0.00071 40 4XX 0.00555 -0.00604 0.00004 0.00003 0.00011 41 4YY 0.00574 -0.00629 -0.00006 -0.00008 -0.00009 42 4ZZ 0.00574 -0.00629 -0.00002 0.00003 -0.00013 43 4XY 0.00000 0.00000 -0.00004 0.00003 0.00001 44 4XZ 0.00000 0.00000 -0.00003 -0.00004 0.00002 45 4YZ 0.00000 0.00000 -0.00006 0.00003 0.00002 46 4 C 1S -0.01281 0.01314 -0.10349 -0.37938 0.58565 47 2S -0.00015 0.00044 -0.00537 -0.01928 0.02925 48 2PX 0.00009 0.00001 0.00005 0.00007 0.00003 49 2PY -0.00002 0.00000 0.00013 -0.00009 -0.00003 50 2PZ 0.00033 -0.00002 0.00009 0.00013 -0.00001 51 3S -0.00902 0.00311 0.00188 0.00597 -0.00808 52 3PX 0.00058 0.00051 0.00007 0.00041 -0.00085 53 3PY -0.00017 0.00006 -0.00052 0.00038 0.00011 54 3PZ 0.00356 -0.00122 -0.00041 -0.00076 0.00044 55 4XX 0.00022 -0.00023 0.00091 0.00351 -0.00563 56 4YY 0.00015 -0.00023 0.00086 0.00331 -0.00529 57 4ZZ 0.00022 -0.00035 0.00092 0.00343 -0.00538 58 4XY 0.00001 -0.00001 0.00001 0.00000 0.00000 59 4XZ -0.00015 0.00015 -0.00002 -0.00005 0.00005 60 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00000 61 5 C 1S 0.01286 0.01309 -0.10289 -0.37592 0.57969 62 2S 0.00015 0.00044 -0.00535 -0.01910 0.02895 63 2PX 0.00010 -0.00001 -0.00005 -0.00007 -0.00003 64 2PY 0.00002 0.00000 0.00013 -0.00009 -0.00003 65 2PZ -0.00033 -0.00002 0.00009 0.00013 -0.00001 66 3S 0.00903 0.00308 0.00189 0.00587 -0.00791 67 3PX 0.00058 -0.00052 -0.00006 -0.00043 0.00088 68 3PY 0.00018 0.00006 -0.00053 0.00038 0.00010 69 3PZ -0.00357 -0.00121 -0.00042 -0.00075 0.00042 70 4XX -0.00022 -0.00022 0.00090 0.00348 -0.00558 71 4YY -0.00015 -0.00023 0.00085 0.00328 -0.00524 72 4ZZ -0.00022 -0.00035 0.00092 0.00340 -0.00533 73 4XY 0.00001 0.00001 -0.00001 0.00000 0.00000 74 4XZ -0.00015 -0.00015 0.00002 0.00005 -0.00005 75 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00000 76 6 C 1S 0.70373 0.70042 -0.00824 -0.00534 -0.02083 77 2S 0.03750 0.03519 -0.00048 -0.00031 -0.00121 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0.01145 0.06835 0.01744 148 2S -0.00064 0.01074 0.00707 0.04611 0.01144 131 132 133 134 135 131 3S 0.30417 132 3PX 0.00000 0.08943 133 3PY 0.00000 0.00000 0.08731 134 3PZ 0.00000 0.00000 0.00000 0.08348 135 4XX -0.00315 0.00000 0.00000 0.00000 0.00125 136 4YY -0.00075 0.00000 0.00000 0.00000 -0.00011 137 4ZZ -0.00015 0.00000 0.00000 0.00000 -0.00012 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S -0.00171 -0.00274 -0.00105 -0.00009 0.00002 142 2S -0.00455 -0.00957 -0.00341 -0.00063 -0.00011 143 20 H 1S -0.00171 -0.00274 0.00001 -0.00116 0.00002 144 2S -0.00454 -0.00955 0.00001 -0.00407 -0.00011 145 21 H 1S 0.03133 0.00748 0.00004 0.05447 -0.00085 146 2S 0.00402 0.00694 0.00001 0.05702 -0.00138 147 22 H 1S 0.03135 0.00741 0.04400 0.01057 -0.00085 148 2S 0.00407 0.00687 0.04647 0.01060 -0.00139 136 137 138 139 140 136 4YY 0.00136 137 4ZZ -0.00015 0.00144 138 4XY 0.00000 0.00000 0.00088 139 4XZ 0.00000 0.00000 0.00000 0.00089 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00077 141 19 H 1S 0.00000 0.00000 0.00005 0.00001 0.00000 142 2S -0.00001 0.00018 0.00024 0.00007 -0.00001 143 20 H 1S 0.00000 0.00000 0.00000 0.00006 0.00000 144 2S 0.00021 -0.00005 0.00000 0.00032 0.00000 145 21 H 1S -0.00095 0.00568 0.00000 0.00200 0.00001 146 2S -0.00271 0.00561 0.00000 0.00046 0.00000 147 22 H 1S 0.00345 -0.00070 0.00164 0.00035 0.00200 148 2S 0.00408 -0.00161 0.00036 0.00009 0.00043 141 142 143 144 145 141 19 H 1S 0.21559 142 2S 0.11594 0.16331 143 20 H 1S -0.00050 -0.00754 0.21559 144 2S -0.00754 -0.02190 0.11596 0.16339 145 21 H 1S 0.00000 0.00036 -0.00004 -0.00166 0.21559 146 2S 0.00036 0.00335 -0.00166 -0.00789 0.11596 147 22 H 1S -0.00004 -0.00165 0.00000 0.00036 -0.00050 148 2S -0.00165 -0.00788 0.00036 0.00335 -0.00754 146 147 148 146 2S 0.16337 147 22 H 1S -0.00754 0.21559 148 2S -0.02190 0.11595 0.16334 Gross orbital populations: 1 1 1 C 1S 1.99221 2 2S 0.67936 3 2PX 0.68240 4 2PY 0.70191 5 2PZ 0.71292 6 3S 0.59112 7 3PX 0.27543 8 3PY 0.28662 9 3PZ 0.31935 10 4XX -0.00269 11 4YY 0.00114 12 4ZZ 0.00554 13 4XY 0.00730 14 4XZ 0.00697 15 4YZ 0.00703 16 2 C 1S 1.99221 17 2S 0.67936 18 2PX 0.68240 19 2PY 0.70194 20 2PZ 0.71289 21 3S 0.59111 22 3PX 0.27544 23 3PY 0.28668 24 3PZ 0.31928 25 4XX -0.00269 26 4YY 0.00115 27 4ZZ 0.00554 28 4XY 0.00730 29 4XZ 0.00697 30 4YZ 0.00702 31 3 C 1S 1.99276 32 2S 0.68166 33 2PX 0.71060 34 2PY 0.68590 35 2PZ 0.68596 36 3S 0.56844 37 3PX 0.27069 38 3PY 0.23295 39 3PZ 0.23292 40 4XX 0.01052 41 4YY -0.00416 42 4ZZ -0.00416 43 4XY 0.00543 44 4XZ 0.00544 45 4YZ 0.01019 46 4 C 1S 1.99221 47 2S 0.67937 48 2PX 0.68238 49 2PY 0.71678 50 2PZ 0.69804 51 3S 0.59111 52 3PX 0.27544 53 3PY 0.33092 54 3PZ 0.27504 55 4XX -0.00269 56 4YY 0.00558 57 4ZZ -0.00191 58 4XY 0.00686 59 4XZ 0.00741 60 4YZ 0.01005 61 5 C 1S 1.99221 62 2S 0.67937 63 2PX 0.68239 64 2PY 0.71678 65 2PZ 0.69804 66 3S 0.59111 67 3PX 0.27549 68 3PY 0.33092 69 3PZ 0.27499 70 4XX -0.00269 71 4YY 0.00559 72 4ZZ -0.00191 73 4XY 0.00687 74 4XZ 0.00741 75 4YZ 0.01003 76 6 C 1S 1.99276 77 2S 0.68166 78 2PX 0.71060 79 2PY 0.68590 80 2PZ 0.68597 81 3S 0.56844 82 3PX 0.27069 83 3PY 0.23294 84 3PZ 0.23294 85 4XX 0.01052 86 4YY -0.00416 87 4ZZ -0.00416 88 4XY 0.00544 89 4XZ 0.00543 90 4YZ 0.01019 91 7 H 1S 0.53231 92 2S 0.33873 93 8 H 1S 0.53233 94 2S 0.33870 95 9 H 1S 0.53231 96 2S 0.33873 97 10 H 1S 0.53233 98 2S 0.33871 99 11 H 1S 0.53633 100 2S 0.35236 101 12 H 1S 0.53232 102 2S 0.33874 103 13 H 1S 0.53232 104 2S 0.33872 105 14 H 1S 0.53232 106 2S 0.33873 107 15 H 1S 0.53232 108 2S 0.33874 109 16 H 1S 0.53633 110 2S 0.35236 111 17 C 1S 1.99221 112 2S 0.67935 113 2PX 0.68232 114 2PY 0.70345 115 2PZ 0.71126 116 3S 0.59126 117 3PX 0.27547 118 3PY 0.29147 119 3PZ 0.31464 120 4XX -0.00270 121 4YY 0.00219 122 4ZZ 0.00529 123 4XY 0.00726 124 4XZ 0.00700 125 4YZ 0.00623 126 18 C 1S 1.99221 127 2S 0.67935 128 2PX 0.68233 129 2PY 0.70344 130 2PZ 0.71127 131 3S 0.59126 132 3PX 0.27551 133 3PY 0.29141 134 3PZ 0.31465 135 4XX -0.00270 136 4YY 0.00218 137 4ZZ 0.00526 138 4XY 0.00724 139 4XZ 0.00703 140 4YZ 0.00626 141 19 H 1S 0.53230 142 2S 0.33873 143 20 H 1S 0.53231 144 2S 0.33874 145 21 H 1S 0.53231 146 2S 0.33873 147 22 H 1S 0.53230 148 2S 0.33874 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.063472 0.350076 -0.045066 -0.018052 -0.044715 0.390367 2 C 0.350076 5.063468 0.390370 -0.044710 -0.018063 -0.045064 3 C -0.045066 0.390370 4.857356 0.390364 -0.045043 0.009155 4 C -0.018052 -0.044710 0.390364 5.063434 0.350059 -0.045054 5 C -0.044715 -0.018063 -0.045043 0.350059 5.063429 0.390369 6 C 0.390367 -0.045064 0.009155 -0.045054 0.390369 4.857359 7 H 0.366964 -0.032527 0.001975 0.000642 -0.005925 -0.033766 8 H 0.366990 -0.032550 0.001998 -0.000006 0.005589 -0.033707 9 H -0.032527 0.366959 -0.033726 -0.005912 0.000635 0.001995 10 H -0.032550 0.366995 -0.033748 0.005591 -0.000006 0.001978 11 H 0.005832 -0.042040 0.373429 -0.042045 0.005832 -0.000238 12 H 0.000641 -0.005921 -0.033762 0.366973 -0.032524 0.001978 13 H -0.000005 0.005590 -0.033733 0.366988 -0.032540 0.001992 14 H 0.005592 -0.000005 0.001975 -0.032536 0.366989 -0.033769 15 H -0.005917 0.000635 0.001995 -0.032528 0.366970 -0.033728 16 H -0.042040 0.005832 -0.000238 0.005833 -0.042045 0.373429 17 C -0.044706 -0.018017 -0.045034 -0.018027 -0.044728 0.390325 18 C -0.018029 -0.044712 0.390328 -0.044727 -0.018014 -0.045026 19 H 0.005582 -0.000006 0.001993 0.000634 -0.005916 -0.033669 20 H -0.005924 0.000641 0.001977 -0.000005 0.005589 -0.033750 21 H 0.000636 -0.005923 -0.033718 0.005588 -0.000006 0.001993 22 H -0.000006 0.005584 -0.033703 -0.005920 0.000640 0.001976 7 8 9 10 11 12 1 C 0.366964 0.366990 -0.032527 -0.032550 0.005832 0.000641 2 C -0.032527 -0.032550 0.366959 0.366995 -0.042040 -0.005921 3 C 0.001975 0.001998 -0.033726 -0.033748 0.373429 -0.033762 4 C 0.000642 -0.000006 -0.005912 0.005591 -0.042045 0.366973 5 C -0.005925 0.005589 0.000635 -0.000006 0.005832 -0.032524 6 C -0.033766 -0.033707 0.001995 0.001978 -0.000238 0.001978 7 H 0.610882 -0.037469 -0.011219 0.004068 -0.000151 -0.000190 8 H -0.037469 0.610831 0.004059 -0.011235 -0.000151 0.000011 9 H -0.011219 0.004059 0.610844 -0.037469 -0.002790 0.005149 10 H 0.004068 -0.011235 -0.037469 0.610871 -0.002772 -0.000014 11 H -0.000151 -0.000151 -0.002790 -0.002772 0.641705 -0.002779 12 H -0.000190 0.000011 0.005149 -0.000014 -0.002779 0.610886 13 H 0.000011 0.000013 -0.000015 -0.000209 -0.002786 -0.037471 14 H -0.000014 -0.000209 0.000011 0.000013 -0.000151 0.004066 15 H 0.005153 -0.000015 -0.000188 0.000011 -0.000151 -0.011221 16 H -0.002775 -0.002788 -0.000151 -0.000151 -0.000004 -0.000151 17 C 0.005589 -0.005923 -0.000006 0.000641 0.005827 -0.000006 18 C -0.000006 0.000635 0.005588 -0.005936 -0.042015 0.005592 19 H -0.000208 -0.000015 0.000013 0.000011 -0.000150 0.000011 20 H -0.000014 0.005153 0.000011 -0.000191 -0.000151 0.000013 21 H 0.000011 -0.000189 -0.000015 0.005158 -0.002783 -0.000209 22 H 0.000013 0.000011 -0.000208 -0.000014 -0.002773 -0.000014 13 14 15 16 17 18 1 C -0.000005 0.005592 -0.005917 -0.042040 -0.044706 -0.018029 2 C 0.005590 -0.000005 0.000635 0.005832 -0.018017 -0.044712 3 C -0.033733 0.001975 0.001995 -0.000238 -0.045034 0.390328 4 C 0.366988 -0.032536 -0.032528 0.005833 -0.018027 -0.044727 5 C -0.032540 0.366989 0.366970 -0.042045 -0.044728 -0.018014 6 C 0.001992 -0.033769 -0.033728 0.373429 0.390325 -0.045026 7 H 0.000011 -0.000014 0.005153 -0.002775 0.005589 -0.000006 8 H 0.000013 -0.000209 -0.000015 -0.002788 -0.005923 0.000635 9 H -0.000015 0.000011 -0.000188 -0.000151 -0.000006 0.005588 10 H -0.000209 0.000013 0.000011 -0.000151 0.000641 -0.005936 11 H -0.002786 -0.000151 -0.000151 -0.000004 0.005827 -0.042015 12 H -0.037471 0.004066 -0.011221 -0.000151 -0.000006 0.005592 13 H 0.610854 -0.011224 0.004059 -0.000151 0.000635 -0.005925 14 H -0.011224 0.610891 -0.037470 -0.002774 -0.005932 0.000641 15 H 0.004059 -0.037470 0.610854 -0.002792 0.005591 -0.000006 16 H -0.000151 -0.002774 -0.002792 0.641705 -0.042015 0.005827 17 C 0.000635 -0.005932 0.005591 -0.042015 5.063560 0.350073 18 C -0.005925 0.000641 -0.000006 0.005827 0.350073 5.063559 19 H -0.000189 0.005151 -0.000015 -0.002784 0.366979 -0.032539 20 H 0.000011 -0.000014 -0.000209 -0.002771 0.366963 -0.032543 21 H -0.000015 0.000011 0.000013 -0.000151 -0.032548 0.366961 22 H 0.005150 -0.000190 0.000011 -0.000151 -0.032535 0.366979 19 20 21 22 1 C 0.005582 -0.005924 0.000636 -0.000006 2 C -0.000006 0.000641 -0.005923 0.005584 3 C 0.001993 0.001977 -0.033718 -0.033703 4 C 0.000634 -0.000005 0.005588 -0.005920 5 C -0.005916 0.005589 -0.000006 0.000640 6 C -0.033669 -0.033750 0.001993 0.001976 7 H -0.000208 -0.000014 0.000011 0.000013 8 H -0.000015 0.005153 -0.000189 0.000011 9 H 0.000013 0.000011 -0.000015 -0.000208 10 H 0.000011 -0.000191 0.005158 -0.000014 11 H -0.000150 -0.000151 -0.002783 -0.002773 12 H 0.000011 0.000013 -0.000209 -0.000014 13 H -0.000189 0.000011 -0.000015 0.005150 14 H 0.005151 -0.000014 0.000011 -0.000190 15 H -0.000015 -0.000209 0.000013 0.000011 16 H -0.002784 -0.002771 -0.000151 -0.000151 17 C 0.366979 0.366963 -0.032548 -0.032535 18 C -0.032539 -0.032543 0.366961 0.366979 19 H 0.610781 -0.037478 0.004062 -0.011221 20 H -0.037478 0.610911 -0.011235 0.004068 21 H 0.004062 -0.011235 0.610880 -0.037478 22 H -0.011221 0.004068 -0.037478 0.610817 Mulliken atomic charges: 1 1 C -0.266616 2 C -0.266611 3 C -0.085143 4 C -0.266582 5 C -0.266576 6 C -0.085145 7 H 0.128956 8 H 0.128966 9 H 0.128962 10 H 0.128958 11 H 0.111303 12 H 0.128942 13 H 0.128958 14 H 0.128947 15 H 0.128948 16 H 0.111303 17 C -0.266706 18 C -0.266704 19 H 0.128975 20 H 0.128948 21 H 0.128955 22 H 0.128963 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008693 2 C -0.008691 3 C 0.026159 4 C -0.008682 5 C -0.008682 6 C 0.026158 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.008783 18 C -0.008786 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.101468 2 C 0.101465 3 C 0.113654 4 C 0.101524 5 C 0.101529 6 C 0.113650 7 H -0.056656 8 H -0.056634 9 H -0.056664 10 H -0.056628 11 H -0.078123 12 H -0.056679 13 H -0.056628 14 H -0.056630 15 H -0.056687 16 H -0.078122 17 C 0.101501 18 C 0.101495 19 H -0.056648 20 H -0.056766 21 H -0.056772 22 H -0.056647 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011823 2 C -0.011827 3 C 0.035531 4 C -0.011784 5 C -0.011788 6 C 0.035527 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.011913 18 C -0.011924 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 837.0164 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0004 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.5833 YY= -51.4094 ZZ= -51.4117 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1152 YY= 0.0587 ZZ= 0.0564 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.4490 ZZZ= -3.0080 XYY= -0.0014 XXY= 0.0028 XXZ= 0.0035 XZZ= 0.0014 YZZ= 0.4441 YYZ= 3.0032 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -395.7890 YYYY= -377.4926 ZZZZ= -377.4685 XXXY= 0.0008 XXXZ= 0.0027 YYYX= 0.0125 YYYZ= 0.0028 ZZZX= -0.0021 ZZZY= -0.0025 XXYY= -129.6512 XXZZ= -129.6510 YYZZ= -125.8312 XXYZ= 0.0010 YYXZ= 0.0018 ZZXY= -0.0127 N-N= 4.110507832326D+02 E-N=-1.546116693302D+03 KE= 3.101410462110D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.17705 15.89436 2 (A)--O -10.17702 15.88622 3 (A)--O -10.17165 15.88313 4 (A)--O -10.17162 15.88330 5 (A)--O -10.17160 15.88137 6 (A)--O -10.17147 15.88993 7 (A)--O -10.17145 15.89020 8 (A)--O -10.17143 15.88741 9 (A)--O -0.84454 1.25414 10 (A)--O -0.74339 1.40910 11 (A)--O -0.72754 1.37235 12 (A)--O -0.72751 1.37228 13 (A)--O -0.60032 1.35084 14 (A)--O -0.60028 1.35079 15 (A)--O -0.57850 1.34847 16 (A)--O -0.49232 0.87606 17 (A)--O -0.47919 1.35238 18 (A)--O -0.46427 0.89498 19 (A)--O -0.46423 0.89498 20 (A)--O -0.39623 1.01236 21 (A)--O -0.37325 1.06205 22 (A)--O -0.37322 1.06206 23 (A)--O -0.36861 1.19311 24 (A)--O -0.36402 1.19618 25 (A)--O -0.36399 1.19627 26 (A)--O -0.34603 1.28344 27 (A)--O -0.34595 1.28340 28 (A)--O -0.31219 1.14644 29 (A)--O -0.28140 1.33901 30 (A)--O -0.27660 1.36194 31 (A)--O -0.27655 1.36196 32 (A)--V 0.06892 0.84655 33 (A)--V 0.11454 0.86676 34 (A)--V 0.11456 0.86687 35 (A)--V 0.13586 0.93990 36 (A)--V 0.14751 0.97349 37 (A)--V 0.14751 0.97361 38 (A)--V 0.16366 1.06917 39 (A)--V 0.17675 1.29619 40 (A)--V 0.17677 1.29640 41 (A)--V 0.18356 1.44226 42 (A)--V 0.18664 0.99487 43 (A)--V 0.19396 1.14521 44 (A)--V 0.21457 1.44782 45 (A)--V 0.21464 1.44783 46 (A)--V 0.21674 1.19107 47 (A)--V 0.21677 1.19126 48 (A)--V 0.24042 1.56579 49 (A)--V 0.25561 1.40100 50 (A)--V 0.25563 1.40091 51 (A)--V 0.27397 1.11039 52 (A)--V 0.33598 1.79838 53 (A)--V 0.35523 1.78085 54 (A)--V 0.35535 1.78099 55 (A)--V 0.51076 1.70470 56 (A)--V 0.51079 1.70476 57 (A)--V 0.52977 1.70598 58 (A)--V 0.52984 1.70626 59 (A)--V 0.54382 1.89034 60 (A)--V 0.62876 2.69869 61 (A)--V 0.63636 1.74995 62 (A)--V 0.63641 1.75069 63 (A)--V 0.64884 2.60208 64 (A)--V 0.64887 2.60247 65 (A)--V 0.65568 3.01492 66 (A)--V 0.67035 1.98235 67 (A)--V 0.70986 2.66924 68 (A)--V 0.71450 2.60140 69 (A)--V 0.71458 2.60196 70 (A)--V 0.73416 1.76074 71 (A)--V 0.73420 1.76083 72 (A)--V 0.80307 1.97203 73 (A)--V 0.81467 2.58547 74 (A)--V 0.81470 2.58584 75 (A)--V 0.86150 2.72225 76 (A)--V 0.86939 2.72488 77 (A)--V 0.86942 2.72483 78 (A)--V 0.87615 2.59024 79 (A)--V 0.88325 2.64149 80 (A)--V 0.88326 2.64140 81 (A)--V 0.90391 2.37470 82 (A)--V 0.93310 2.60456 83 (A)--V 0.94840 2.62514 84 (A)--V 0.94843 2.62516 85 (A)--V 0.94856 2.77897 86 (A)--V 0.95877 2.45794 87 (A)--V 0.98080 2.73909 88 (A)--V 0.98081 2.73912 89 (A)--V 0.98224 2.47684 90 (A)--V 1.03638 2.02043 91 (A)--V 1.03650 2.02058 92 (A)--V 1.15934 2.12781 93 (A)--V 1.33129 2.45227 94 (A)--V 1.33135 2.45233 95 (A)--V 1.41339 2.48155 96 (A)--V 1.41344 2.48170 97 (A)--V 1.45324 2.63834 98 (A)--V 1.45432 2.65080 99 (A)--V 1.52689 2.49007 100 (A)--V 1.65427 2.79518 101 (A)--V 1.67656 2.76276 102 (A)--V 1.67681 2.76304 103 (A)--V 1.68057 2.91390 104 (A)--V 1.68068 2.91388 105 (A)--V 1.75106 3.08682 106 (A)--V 1.75119 3.08706 107 (A)--V 1.88571 3.41580 108 (A)--V 1.90584 3.26932 109 (A)--V 1.90599 3.26870 110 (A)--V 1.96761 3.38776 111 (A)--V 1.96775 3.38794 112 (A)--V 2.00003 3.26162 113 (A)--V 2.01296 3.32025 114 (A)--V 2.01591 3.37049 115 (A)--V 2.01619 3.37001 116 (A)--V 2.05648 3.35386 117 (A)--V 2.05651 3.35390 118 (A)--V 2.12224 3.32017 119 (A)--V 2.14277 3.60426 120 (A)--V 2.14677 3.48860 121 (A)--V 2.22607 3.49651 122 (A)--V 2.22612 3.49659 123 (A)--V 2.23576 3.64162 124 (A)--V 2.37335 3.70310 125 (A)--V 2.37336 3.70307 126 (A)--V 2.41130 3.67837 127 (A)--V 2.41135 3.67848 128 (A)--V 2.42678 4.14916 129 (A)--V 2.44540 3.99028 130 (A)--V 2.45234 3.92118 131 (A)--V 2.45248 3.92136 132 (A)--V 2.51130 3.93773 133 (A)--V 2.68084 4.23849 134 (A)--V 2.68145 4.23602 135 (A)--V 2.68153 4.23623 136 (A)--V 2.69787 4.15077 137 (A)--V 2.69792 4.15087 138 (A)--V 2.75342 4.31507 139 (A)--V 2.83438 4.37564 140 (A)--V 2.83448 4.37600 141 (A)--V 4.14265 10.10088 142 (A)--V 4.27023 10.36150 143 (A)--V 4.27029 10.36170 144 (A)--V 4.41482 10.32483 145 (A)--V 4.53332 10.41013 146 (A)--V 4.60148 10.74610 147 (A)--V 4.60152 10.74617 148 (A)--V 4.93188 11.49425 Total kinetic energy from orbitals= 3.101410462110D+02 Exact polarizability: 77.051 0.000 77.016 0.000 0.003 77.010 Approx polarizability: 105.268 -0.001 107.971 -0.001 0.005 107.960 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189260 0.000086096 -0.000626737 2 6 -0.000192157 0.000070782 0.000627427 3 6 0.000200256 -0.000034600 -0.000774502 4 6 0.000028549 -0.000148396 0.000371591 5 6 0.000020902 -0.000155833 -0.000364652 6 6 0.000198533 -0.000037843 0.000770491 7 1 0.000010464 -0.000057808 0.000133914 8 1 0.000010309 0.000044710 0.000127648 9 1 0.000009053 -0.000056696 -0.000140438 10 1 0.000013020 0.000045324 -0.000124013 11 1 -0.000002904 0.000014770 -0.000049810 12 1 -0.000049825 -0.000027824 -0.000146708 13 1 0.000014000 0.000040244 -0.000131161 14 1 0.000014849 0.000044590 0.000131131 15 1 -0.000047842 -0.000028885 0.000149136 16 1 -0.000002869 0.000014591 0.000049500 17 6 0.000068867 0.000159020 -0.000650994 18 6 0.000056297 0.000162230 0.000648161 19 1 0.000007422 -0.000073994 0.000137316 20 1 -0.000089556 0.000007910 0.000148832 21 1 -0.000086166 0.000008706 -0.000148061 22 1 0.000008057 -0.000077097 -0.000138069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774502 RMS 0.000235256 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000189( 1) 0.000086( 23) -0.000627( 45) 2 C -0.000192( 2) 0.000071( 24) 0.000627( 46) 3 C 0.000200( 3) -0.000035( 25) -0.000775( 47) 4 C 0.000029( 4) -0.000148( 26) 0.000372( 48) 5 C 0.000021( 5) -0.000156( 27) -0.000365( 49) 6 C 0.000199( 6) -0.000038( 28) 0.000770( 50) 7 H 0.000010( 7) -0.000058( 29) 0.000134( 51) 8 H 0.000010( 8) 0.000045( 30) 0.000128( 52) 9 H 0.000009( 9) -0.000057( 31) -0.000140( 53) 10 H 0.000013( 10) 0.000045( 32) -0.000124( 54) 11 H -0.000003( 11) 0.000015( 33) -0.000050( 55) 12 H -0.000050( 12) -0.000028( 34) -0.000147( 56) 13 H 0.000014( 13) 0.000040( 35) -0.000131( 57) 14 H 0.000015( 14) 0.000045( 36) 0.000131( 58) 15 H -0.000048( 15) -0.000029( 37) 0.000149( 59) 16 H -0.000003( 16) 0.000015( 38) 0.000049( 60) 17 C 0.000069( 17) 0.000159( 39) -0.000651( 61) 18 C 0.000056( 18) 0.000162( 40) 0.000648( 62) 19 H 0.000007( 19) -0.000074( 41) 0.000137( 63) 20 H -0.000090( 20) 0.000008( 42) 0.000149( 64) 21 H -0.000086( 21) 0.000009( 43) -0.000148( 65) 22 H 0.000008( 22) -0.000077( 44) -0.000138( 66) ------------------------------------------------------------------------ Internal Forces: Max 0.000774502 RMS 0.000235256 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 411.0507832326 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 148 RedAO= T NBF= 148 NBsUse= 148 1.00D-06 NBFU= 148 The nuclear repulsion energy is now 411.0507832326 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -313.290071192 A.U. after 8 cycles Convg = 0.1981D-08 -V/T = 2.0102 S**2 = 0.0000 Range of M.O.s used for correlation: 1 148 NBasis= 148 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 148 NOA= 31 NOB= 31 NVA= 117 NVB= 117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 77.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17963 -10.17446 -10.17325 -10.17323 -10.17321 Alpha occ. eigenvalues -- -10.16989 -10.16986 -10.16984 -0.84459 -0.74338 Alpha occ. eigenvalues -- -0.72758 -0.72754 -0.60032 -0.60028 -0.57855 Alpha occ. eigenvalues -- -0.49237 -0.47916 -0.46432 -0.46429 -0.39628 Alpha occ. eigenvalues -- -0.37322 -0.37319 -0.36861 -0.36404 -0.36400 Alpha occ. eigenvalues -- -0.34608 -0.34599 -0.31215 -0.28137 -0.27655 Alpha occ. eigenvalues -- -0.27650 Alpha virt. eigenvalues -- 0.06870 0.11443 0.11445 0.13581 0.14730 Alpha virt. eigenvalues -- 0.14730 0.16312 0.17691 0.17693 0.18335 Alpha virt. eigenvalues -- 0.18653 0.19486 0.21452 0.21459 0.21684 Alpha virt. eigenvalues -- 0.21687 0.24048 0.25563 0.25565 0.27407 Alpha virt. eigenvalues -- 0.33598 0.35526 0.35538 0.51075 0.51077 Alpha virt. eigenvalues -- 0.52973 0.52980 0.54379 0.62866 0.63634 Alpha virt. eigenvalues -- 0.63639 0.64884 0.64887 0.65572 0.67035 Alpha virt. eigenvalues -- 0.70991 0.71448 0.71456 0.73417 0.73421 Alpha virt. eigenvalues -- 0.80300 0.81471 0.81474 0.86151 0.86909 Alpha virt. eigenvalues -- 0.86913 0.87592 0.88353 0.88354 0.90397 Alpha virt. eigenvalues -- 0.93314 0.94811 0.94821 0.94824 0.95905 Alpha virt. eigenvalues -- 0.98098 0.98099 0.98256 1.03639 1.03651 Alpha virt. eigenvalues -- 1.15934 1.33128 1.33134 1.41339 1.41344 Alpha virt. eigenvalues -- 1.45321 1.45430 1.52692 1.65427 1.67656 Alpha virt. eigenvalues -- 1.67680 1.68055 1.68067 1.75104 1.75117 Alpha virt. eigenvalues -- 1.88569 1.90583 1.90598 1.96761 1.96776 Alpha virt. eigenvalues -- 1.99994 2.01304 2.01590 2.01618 2.05647 Alpha virt. eigenvalues -- 2.05650 2.12224 2.14273 2.14676 2.22606 Alpha virt. eigenvalues -- 2.22612 2.23579 2.37333 2.37334 2.41130 Alpha virt. eigenvalues -- 2.41134 2.42673 2.44543 2.45234 2.45249 Alpha virt. eigenvalues -- 2.51130 2.68085 2.68139 2.68148 2.69790 Alpha virt. eigenvalues -- 2.69795 2.75342 2.83439 2.83450 4.14263 Alpha virt. eigenvalues -- 4.27021 4.27028 4.41483 4.53329 4.60148 Alpha virt. eigenvalues -- 4.60152 4.93189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061096 0.349921 -0.044778 -0.018054 -0.044872 0.390022 2 C 0.349921 5.066268 0.390687 -0.044552 -0.018065 -0.045347 3 C -0.044778 0.390687 4.858237 0.390682 -0.044756 0.009161 4 C -0.018054 -0.044552 0.390682 5.066230 0.349904 -0.045336 5 C -0.044872 -0.018065 -0.044756 0.349904 5.061050 0.390024 6 C 0.390022 -0.045347 0.009161 -0.045336 0.390024 4.856769 7 H 0.368223 -0.032862 0.001963 0.000636 -0.005796 -0.033517 8 H 0.368249 -0.032885 0.001986 -0.000003 0.005555 -0.033457 9 H -0.032182 0.365648 -0.033975 -0.006045 0.000642 0.002007 10 H -0.032204 0.365686 -0.033997 0.005625 -0.000008 0.001990 11 H 0.005875 -0.042858 0.370148 -0.042863 0.005875 -0.000230 12 H 0.000647 -0.006053 -0.034011 0.365666 -0.032178 0.001990 13 H -0.000008 0.005624 -0.033982 0.365679 -0.032195 0.002005 14 H 0.005557 -0.000002 0.001963 -0.032871 0.368248 -0.033520 15 H -0.005788 0.000629 0.001983 -0.032863 0.368232 -0.033479 16 H -0.041229 0.005788 -0.000246 0.005789 -0.041234 0.376390 17 C -0.044863 -0.018020 -0.044746 -0.018030 -0.044885 0.389979 18 C -0.018032 -0.044552 0.390645 -0.044568 -0.018016 -0.045309 19 H 0.005548 -0.000003 0.001981 0.000628 -0.005788 -0.033419 20 H -0.005795 0.000635 0.001966 -0.000003 0.005555 -0.033501 21 H 0.000642 -0.006055 -0.033967 0.005623 -0.000009 0.002006 22 H -0.000009 0.005619 -0.033952 -0.006053 0.000646 0.001989 7 8 9 10 11 12 1 C 0.368223 0.368249 -0.032182 -0.032204 0.005875 0.000647 2 C -0.032862 -0.032885 0.365648 0.365686 -0.042858 -0.006053 3 C 0.001963 0.001986 -0.033975 -0.033997 0.370148 -0.034011 4 C 0.000636 -0.000003 -0.006045 0.005625 -0.042863 0.365666 5 C -0.005796 0.005555 0.000642 -0.000008 0.005875 -0.032178 6 C -0.033517 -0.033457 0.002007 0.001990 -0.000230 0.001990 7 H 0.604965 -0.036644 -0.011220 0.004069 -0.000153 -0.000190 8 H -0.036644 0.604915 0.004059 -0.011236 -0.000153 0.000011 9 H -0.011220 0.004059 0.616821 -0.038306 -0.002806 0.005218 10 H 0.004069 -0.011236 -0.038306 0.616837 -0.002788 -0.000015 11 H -0.000153 -0.000153 -0.002806 -0.002788 0.658186 -0.002794 12 H -0.000190 0.000011 0.005218 -0.000015 -0.002794 0.616845 13 H 0.000011 0.000013 -0.000016 -0.000213 -0.002801 -0.038307 14 H -0.000013 -0.000205 0.000011 0.000013 -0.000153 0.004067 15 H 0.005086 -0.000014 -0.000188 0.000011 -0.000153 -0.011222 16 H -0.002759 -0.002772 -0.000149 -0.000149 -0.000004 -0.000149 17 C 0.005555 -0.005795 -0.000009 0.000648 0.005870 -0.000009 18 C -0.000003 0.000628 0.005623 -0.006069 -0.042833 0.005627 19 H -0.000205 -0.000014 0.000013 0.000011 -0.000152 0.000011 20 H -0.000014 0.005086 0.000011 -0.000191 -0.000153 0.000013 21 H 0.000011 -0.000189 -0.000016 0.005227 -0.002798 -0.000213 22 H 0.000013 0.000011 -0.000212 -0.000015 -0.002788 -0.000015 13 14 15 16 17 18 1 C -0.000008 0.005557 -0.005788 -0.041229 -0.044863 -0.018032 2 C 0.005624 -0.000002 0.000629 0.005788 -0.018020 -0.044552 3 C -0.033982 0.001963 0.001983 -0.000246 -0.044746 0.390645 4 C 0.365679 -0.032871 -0.032863 0.005789 -0.018030 -0.044568 5 C -0.032195 0.368248 0.368232 -0.041234 -0.044885 -0.018016 6 C 0.002005 -0.033520 -0.033479 0.376390 0.389979 -0.045309 7 H 0.000011 -0.000013 0.005086 -0.002759 0.005555 -0.000003 8 H 0.000013 -0.000205 -0.000014 -0.002772 -0.005795 0.000628 9 H -0.000016 0.000011 -0.000188 -0.000149 -0.000009 0.005623 10 H -0.000213 0.000013 0.000011 -0.000149 0.000648 -0.006069 11 H -0.002801 -0.000153 -0.000153 -0.000004 0.005870 -0.042833 12 H -0.038307 0.004067 -0.011222 -0.000149 -0.000009 0.005627 13 H 0.616828 -0.011225 0.004059 -0.000149 0.000642 -0.006058 14 H -0.011225 0.604978 -0.036643 -0.002758 -0.005803 0.000635 15 H 0.004059 -0.036643 0.604921 -0.002775 0.005557 -0.000003 16 H -0.000149 -0.002758 -0.002775 0.625683 -0.041205 0.005783 17 C 0.000642 -0.005803 0.005557 -0.041205 5.061183 0.349917 18 C -0.006058 0.000635 -0.000003 0.005783 0.349917 5.066363 19 H -0.000189 0.005084 -0.000014 -0.002768 0.368239 -0.032874 20 H 0.000011 -0.000013 -0.000205 -0.002755 0.368219 -0.032878 21 H -0.000015 0.000011 0.000013 -0.000149 -0.032203 0.365648 22 H 0.005218 -0.000190 0.000011 -0.000149 -0.032189 0.365671 19 20 21 22 1 C 0.005548 -0.005795 0.000642 -0.000009 2 C -0.000003 0.000635 -0.006055 0.005619 3 C 0.001981 0.001966 -0.033967 -0.033952 4 C 0.000628 -0.000003 0.005623 -0.006053 5 C -0.005788 0.005555 -0.000009 0.000646 6 C -0.033419 -0.033501 0.002006 0.001989 7 H -0.000205 -0.000014 0.000011 0.000013 8 H -0.000014 0.005086 -0.000189 0.000011 9 H 0.000013 0.000011 -0.000016 -0.000212 10 H 0.000011 -0.000191 0.005227 -0.000015 11 H -0.000152 -0.000153 -0.002798 -0.002788 12 H 0.000011 0.000013 -0.000213 -0.000015 13 H -0.000189 0.000011 -0.000015 0.005218 14 H 0.005084 -0.000013 0.000011 -0.000190 15 H -0.000014 -0.000205 0.000013 0.000011 16 H -0.002768 -0.002755 -0.000149 -0.000149 17 C 0.368239 0.368219 -0.032203 -0.032189 18 C -0.032874 -0.032878 0.365648 0.365671 19 H 0.604857 -0.036653 0.004062 -0.011222 20 H -0.036653 0.605009 -0.011237 0.004069 21 H 0.004062 -0.011237 0.616864 -0.038315 22 H -0.011222 0.004069 -0.038315 0.616782 Mulliken atomic charges: 1 1 C -0.267967 2 C -0.265249 3 C -0.082991 4 C -0.265221 5 C -0.267928 6 C -0.087215 7 H 0.132844 8 H 0.132853 9 H 0.125070 10 H 0.125073 11 H 0.100525 12 H 0.125062 13 H 0.125068 14 H 0.132831 15 H 0.132846 16 H 0.121965 17 C -0.268054 18 C -0.265343 19 H 0.132867 20 H 0.132825 21 H 0.125058 22 H 0.125079 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002270 2 C -0.015105 3 C 0.017534 4 C -0.015091 5 C -0.002251 6 C 0.034751 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.002362 18 C -0.015206 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.100183 2 C 0.102715 3 C 0.116474 4 C 0.102762 5 C 0.100229 6 C 0.111021 7 H -0.053088 8 H -0.053061 9 H -0.060221 10 H -0.060170 11 H -0.087561 12 H -0.060233 13 H -0.060191 14 H -0.053074 15 H -0.053119 16 H -0.068777 17 C 0.100197 18 C 0.102718 19 H -0.053082 20 H -0.053197 21 H -0.060321 22 H -0.060202 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.005967 2 C -0.017676 3 C 0.028913 4 C -0.017662 5 C -0.005965 6 C 0.042244 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.006083 18 C -0.017805 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 837.0187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3701 Y= 0.0000 Z= -0.0004 Tot= 0.3701 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.5859 YY= -51.4096 ZZ= -51.4119 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1168 YY= 0.0596 ZZ= 0.0572 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0662 YYY= -0.4493 ZZZ= -3.0077 XYY= -0.6785 XXY= 0.0028 XXZ= 0.0035 XZZ= -0.6755 YZZ= 0.4443 YYZ= 3.0028 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -395.8225 YYYY= -377.4952 ZZZZ= -377.4713 XXXY= 0.0006 XXXZ= 0.0024 YYYX= -0.0087 YYYZ= 0.0028 ZZZX= -0.1468 ZZZY= -0.0025 XXYY= -129.6544 XXZZ= -129.6539 YYZZ= -125.8321 XXYZ= 0.0009 YYXZ= 0.1463 ZZXY= 0.0085 N-N= 4.110507832326D+02 E-N=-1.546116404856D+03 KE= 3.101410597846D+02 Exact polarizability: 77.054 0.000 77.013 0.000 0.003 77.005 Approx polarizability: 105.280 0.000 107.973 -0.001 0.005 107.962 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000834099 0.000237362 -0.000219590 2 6 0.000430693 0.000029860 -0.000094402 3 6 -0.001034316 -0.000162159 0.000121429 4 6 0.000174284 0.000048366 0.000023577 5 6 -0.000572827 0.000046872 0.000269351 6 6 0.000538423 -0.000159326 0.000125369 7 1 0.000200511 -0.000111933 -0.000052339 8 1 0.000194116 -0.000016540 0.000133183 9 1 -0.000067138 0.000150902 0.000165375 10 1 -0.000050989 -0.000045468 -0.000206987 11 1 0.000403207 -0.000004003 -0.000014162 12 1 -0.000073747 0.000212776 0.000076894 13 1 -0.000057780 -0.000193303 0.000030319 14 1 0.000197686 0.000125040 -0.000090115 15 1 0.000216030 -0.000096557 -0.000069184 16 1 0.000463441 -0.000004132 -0.000014068 17 6 -0.000858306 -0.000236813 -0.000176339 18 6 0.000451376 -0.000021383 -0.000051990 19 1 0.000204040 0.000166599 -0.000025918 20 1 0.000215093 0.000046520 0.000117960 21 1 -0.000074627 0.000102174 -0.000218081 22 1 -0.000065071 -0.000114853 0.000169719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034316 RMS 0.000274124 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 411.0507832326 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 148 RedAO= T NBF= 148 NBsUse= 148 1.00D-06 NBFU= 148 The nuclear repulsion energy is now 411.0507832326 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -313.290071192 A.U. after 8 cycles Convg = 0.1982D-08 -V/T = 2.0102 S**2 = 0.0000 Range of M.O.s used for correlation: 1 148 NBasis= 148 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 148 NOA= 31 NOB= 31 NVA= 117 NVB= 117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.24D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 77.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17963 -10.17446 -10.17325 -10.17323 -10.17321 Alpha occ. eigenvalues -- -10.16988 -10.16986 -10.16984 -0.84459 -0.74338 Alpha occ. eigenvalues -- -0.72758 -0.72754 -0.60032 -0.60028 -0.57855 Alpha occ. eigenvalues -- -0.49237 -0.47916 -0.46432 -0.46429 -0.39628 Alpha occ. eigenvalues -- -0.37322 -0.37319 -0.36861 -0.36404 -0.36400 Alpha occ. eigenvalues -- -0.34608 -0.34599 -0.31215 -0.28137 -0.27655 Alpha occ. eigenvalues -- -0.27650 Alpha virt. eigenvalues -- 0.06870 0.11444 0.11445 0.13581 0.14730 Alpha virt. eigenvalues -- 0.14730 0.16312 0.17691 0.17693 0.18335 Alpha virt. eigenvalues -- 0.18653 0.19486 0.21452 0.21459 0.21684 Alpha virt. eigenvalues -- 0.21687 0.24048 0.25563 0.25565 0.27407 Alpha virt. eigenvalues -- 0.33598 0.35526 0.35538 0.51074 0.51077 Alpha virt. eigenvalues -- 0.52973 0.52980 0.54379 0.62866 0.63633 Alpha virt. eigenvalues -- 0.63639 0.64884 0.64887 0.65572 0.67035 Alpha virt. eigenvalues -- 0.70991 0.71448 0.71456 0.73417 0.73421 Alpha virt. eigenvalues -- 0.80300 0.81471 0.81474 0.86151 0.86909 Alpha virt. eigenvalues -- 0.86913 0.87592 0.88353 0.88354 0.90397 Alpha virt. eigenvalues -- 0.93314 0.94811 0.94821 0.94824 0.95905 Alpha virt. eigenvalues -- 0.98098 0.98099 0.98256 1.03639 1.03651 Alpha virt. eigenvalues -- 1.15934 1.33128 1.33134 1.41339 1.41344 Alpha virt. eigenvalues -- 1.45321 1.45430 1.52692 1.65427 1.67656 Alpha virt. eigenvalues -- 1.67680 1.68055 1.68067 1.75104 1.75117 Alpha virt. eigenvalues -- 1.88569 1.90583 1.90598 1.96761 1.96776 Alpha virt. eigenvalues -- 1.99994 2.01304 2.01590 2.01618 2.05647 Alpha virt. eigenvalues -- 2.05650 2.12224 2.14273 2.14676 2.22606 Alpha virt. eigenvalues -- 2.22612 2.23579 2.37333 2.37334 2.41130 Alpha virt. eigenvalues -- 2.41134 2.42673 2.44543 2.45234 2.45249 Alpha virt. eigenvalues -- 2.51130 2.68085 2.68139 2.68148 2.69790 Alpha virt. eigenvalues -- 2.69794 2.75342 2.83439 2.83450 4.14263 Alpha virt. eigenvalues -- 4.27021 4.27028 4.41483 4.53329 4.60148 Alpha virt. eigenvalues -- 4.60152 4.93189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.066272 0.349921 -0.045349 -0.018054 -0.044557 0.390685 2 C 0.349921 5.061091 0.390024 -0.044867 -0.018065 -0.044776 3 C -0.045349 0.390024 4.856766 0.390018 -0.045326 0.009161 4 C -0.018054 -0.044867 0.390018 5.061061 0.349904 -0.044766 5 C -0.044557 -0.018065 -0.045326 0.349904 5.066231 0.390686 6 C 0.390685 -0.044776 0.009161 -0.044766 0.390686 4.858239 7 H 0.365655 -0.032181 0.001987 0.000649 -0.006058 -0.034016 8 H 0.365681 -0.032204 0.002010 -0.000009 0.005624 -0.033956 9 H -0.032862 0.368219 -0.033477 -0.005784 0.000629 0.001983 10 H -0.032885 0.368253 -0.033499 0.005556 -0.000003 0.001966 11 H 0.005789 -0.041229 0.376390 -0.041235 0.005788 -0.000246 12 H 0.000634 -0.005792 -0.033512 0.368229 -0.032860 0.001966 13 H -0.000003 0.005555 -0.033483 0.368248 -0.032875 0.001981 14 H 0.005626 -0.000008 0.001987 -0.032190 0.365681 -0.034018 15 H -0.006050 0.000642 0.002007 -0.032183 0.365657 -0.033978 16 H -0.042858 0.005875 -0.000230 0.005876 -0.042864 0.370148 17 C -0.044547 -0.018020 -0.045317 -0.018030 -0.044569 0.390642 18 C -0.018031 -0.044869 0.389983 -0.044884 -0.018017 -0.044738 19 H 0.005617 -0.000009 0.002005 0.000641 -0.006049 -0.033919 20 H -0.006057 0.000648 0.001990 -0.000008 0.005624 -0.033998 21 H 0.000629 -0.005794 -0.033469 0.005554 -0.000003 0.001982 22 H -0.000003 0.005550 -0.033454 -0.005792 0.000633 0.001965 7 8 9 10 11 12 1 C 0.365655 0.365681 -0.032862 -0.032885 0.005789 0.000634 2 C -0.032181 -0.032204 0.368219 0.368253 -0.041229 -0.005792 3 C 0.001987 0.002010 -0.033477 -0.033499 0.376390 -0.033512 4 C 0.000649 -0.000009 -0.005784 0.005556 -0.041235 0.368229 5 C -0.006058 0.005624 0.000629 -0.000003 0.005788 -0.032860 6 C -0.034016 -0.033956 0.001983 0.001966 -0.000246 0.001966 7 H 0.616852 -0.038306 -0.011220 0.004069 -0.000149 -0.000190 8 H -0.038306 0.616801 0.004059 -0.011236 -0.000149 0.000011 9 H -0.011220 0.004059 0.604921 -0.036643 -0.002774 0.005082 10 H 0.004069 -0.011236 -0.036643 0.604957 -0.002757 -0.000014 11 H -0.000149 -0.000149 -0.002774 -0.002757 0.625684 -0.002763 12 H -0.000190 0.000011 0.005082 -0.000014 -0.002763 0.604981 13 H 0.000011 0.000013 -0.000014 -0.000205 -0.002770 -0.036646 14 H -0.000015 -0.000213 0.000011 0.000013 -0.000149 0.004067 15 H 0.005222 -0.000016 -0.000188 0.000011 -0.000149 -0.011222 16 H -0.002790 -0.002804 -0.000153 -0.000153 -0.000004 -0.000153 17 C 0.005624 -0.006055 -0.000003 0.000635 0.005783 -0.000003 18 C -0.000009 0.000641 0.005554 -0.005807 -0.041205 0.005558 19 H -0.000212 -0.000016 0.000013 0.000011 -0.000148 0.000011 20 H -0.000015 0.005222 0.000011 -0.000191 -0.000149 0.000013 21 H 0.000011 -0.000189 -0.000014 0.005091 -0.002767 -0.000205 22 H 0.000013 0.000011 -0.000205 -0.000013 -0.002757 -0.000013 13 14 15 16 17 18 1 C -0.000003 0.005626 -0.006050 -0.042858 -0.044547 -0.018031 2 C 0.005555 -0.000008 0.000642 0.005875 -0.018020 -0.044869 3 C -0.033483 0.001987 0.002007 -0.000230 -0.045317 0.389983 4 C 0.368248 -0.032190 -0.032183 0.005876 -0.018030 -0.044884 5 C -0.032875 0.365681 0.365657 -0.042864 -0.044569 -0.018017 6 C 0.001981 -0.034018 -0.033978 0.370148 0.390642 -0.044738 7 H 0.000011 -0.000015 0.005222 -0.002790 0.005624 -0.000009 8 H 0.000013 -0.000213 -0.000016 -0.002804 -0.006055 0.000641 9 H -0.000014 0.000011 -0.000188 -0.000153 -0.000003 0.005554 10 H -0.000205 0.000013 0.000011 -0.000153 0.000635 -0.005807 11 H -0.002770 -0.000149 -0.000149 -0.000004 0.005783 -0.041205 12 H -0.036646 0.004067 -0.011222 -0.000153 -0.000003 0.005558 13 H 0.604934 -0.011225 0.004059 -0.000153 0.000629 -0.005796 14 H -0.011225 0.616858 -0.038307 -0.002789 -0.006064 0.000648 15 H 0.004059 -0.038307 0.616841 -0.002807 0.005626 -0.000009 16 H -0.000153 -0.002789 -0.002807 0.658185 -0.042832 0.005870 17 C 0.000629 -0.006064 0.005626 -0.042832 5.066359 0.349918 18 C -0.005796 0.000648 -0.000009 0.005870 0.349918 5.061178 19 H -0.000189 0.005220 -0.000016 -0.002800 0.365668 -0.032194 20 H 0.000011 -0.000015 -0.000213 -0.002786 0.365656 -0.032197 21 H -0.000014 0.000011 0.000013 -0.000153 -0.032882 0.368223 22 H 0.005083 -0.000190 0.000011 -0.000153 -0.032870 0.368237 19 20 21 22 1 C 0.005617 -0.006057 0.000629 -0.000003 2 C -0.000009 0.000648 -0.005794 0.005550 3 C 0.002005 0.001990 -0.033469 -0.033454 4 C 0.000641 -0.000008 0.005554 -0.005792 5 C -0.006049 0.005624 -0.000003 0.000633 6 C -0.033919 -0.033998 0.001982 0.001965 7 H -0.000212 -0.000015 0.000011 0.000013 8 H -0.000016 0.005222 -0.000189 0.000011 9 H 0.000013 0.000011 -0.000014 -0.000205 10 H 0.000011 -0.000191 0.005091 -0.000013 11 H -0.000148 -0.000149 -0.002767 -0.002757 12 H 0.000011 0.000013 -0.000205 -0.000013 13 H -0.000189 0.000011 -0.000014 0.005083 14 H 0.005220 -0.000015 0.000011 -0.000190 15 H -0.000016 -0.000213 0.000013 0.000011 16 H -0.002800 -0.002786 -0.000153 -0.000153 17 C 0.365668 0.365656 -0.032882 -0.032870 18 C -0.032194 -0.032197 0.368223 0.368237 19 H 0.616759 -0.038314 0.004062 -0.011222 20 H -0.038314 0.616866 -0.011236 0.004069 21 H 0.004062 -0.011236 0.604949 -0.036652 22 H -0.011222 0.004069 -0.036652 0.604905 Mulliken atomic charges: 1 1 C -0.265253 2 C -0.267963 3 C -0.087213 4 C -0.267932 5 C -0.265213 6 C -0.082993 7 H 0.125069 8 H 0.125079 9 H 0.132854 10 H 0.132843 11 H 0.121965 12 H 0.132821 13 H 0.132848 14 H 0.125062 15 H 0.125049 16 H 0.100525 17 C -0.265347 18 C -0.268053 19 H 0.125082 20 H 0.125071 21 H 0.132852 22 H 0.132847 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015106 2 C -0.002266 3 C 0.034752 4 C -0.002263 5 C -0.015102 6 C 0.017533 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.015194 18 C -0.002354 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.102717 2 C 0.100179 3 C 0.111025 4 C 0.100227 5 C 0.102770 6 C 0.116469 7 H -0.060209 8 H -0.060178 9 H -0.053093 10 H -0.053056 11 H -0.068777 12 H -0.053126 13 H -0.053070 14 H -0.060190 15 H -0.060256 16 H -0.087560 17 C 0.102722 18 C 0.100189 19 H -0.060209 20 H -0.060300 21 H -0.053188 22 H -0.053087 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017670 2 C -0.005970 3 C 0.042248 4 C -0.005969 5 C -0.017676 6 C 0.028909 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.017787 18 C -0.006086 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 837.0187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3701 Y= 0.0000 Z= -0.0004 Tot= 0.3701 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.5859 YY= -51.4096 ZZ= -51.4119 XY= 0.0000 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1168 YY= 0.0595 ZZ= 0.0573 XY= 0.0000 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0662 YYY= -0.4487 ZZZ= -3.0078 XYY= 0.6757 XXY= 0.0028 XXZ= 0.0035 XZZ= 0.6784 YZZ= 0.4438 YYZ= 3.0029 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -395.8225 YYYY= -377.4954 ZZZZ= -377.4710 XXXY= 0.0011 XXXZ= 0.0031 YYYX= 0.0337 YYYZ= 0.0027 ZZZX= 0.1426 ZZZY= -0.0025 XXYY= -129.6541 XXZZ= -129.6542 YYZZ= -125.8321 XXYZ= 0.0011 YYXZ= -0.1426 ZZXY= -0.0340 N-N= 4.110507832326D+02 E-N=-1.546116404908D+03 KE= 3.101410597678D+02 Exact polarizability: 77.054 0.000 77.014 0.000 0.003 77.005 Approx polarizability: 105.280 -0.001 107.973 -0.002 0.005 107.962 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000429957 0.000020231 -0.000107073 2 6 0.000834921 0.000247001 -0.000206865 3 6 -0.000542506 -0.000162409 0.000122783 4 6 0.000579455 0.000036677 0.000266558 5 6 -0.000167225 0.000058463 0.000026508 6 6 0.001030244 -0.000159058 0.000124082 7 1 0.000060670 0.000149966 0.000167246 8 1 0.000054618 -0.000042486 -0.000207589 9 1 -0.000207156 -0.000111390 -0.000053920 10 1 -0.000190428 -0.000018974 0.000133809 11 1 -0.000463742 -0.000004341 -0.000014774 12 1 -0.000213091 -0.000094968 -0.000070702 13 1 -0.000197914 0.000127618 -0.000087148 14 1 0.000058006 -0.000196186 0.000026495 15 1 0.000075601 0.000211850 0.000079291 16 1 -0.000403508 -0.000004114 -0.000014484 17 6 -0.000454302 -0.000031066 -0.000043845 18 6 0.000855732 -0.000226970 -0.000184500 19 1 0.000063931 -0.000116039 0.000166441 20 1 0.000076029 0.000105768 -0.000218274 21 1 -0.000214855 0.000043319 0.000119235 22 1 -0.000204523 0.000167109 -0.000023274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001030244 RMS 0.000274146 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 411.0507832326 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 148 RedAO= T NBF= 148 NBsUse= 148 1.00D-06 NBFU= 148 The nuclear repulsion energy is now 411.0507832326 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -313.290071106 A.U. after 8 cycles Convg = 0.8572D-08 -V/T = 2.0102 S**2 = 0.0000 Range of M.O.s used for correlation: 1 148 NBasis= 148 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 148 NOA= 31 NOB= 31 NVA= 117 NVB= 117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 77.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17706 -10.17703 -10.17445 -10.17427 -10.17147 Alpha occ. eigenvalues -- -10.17129 -10.16899 -10.16882 -0.84458 -0.74342 Alpha occ. eigenvalues -- -0.72905 -0.72602 -0.60179 -0.59885 -0.57850 Alpha occ. eigenvalues -- -0.49235 -0.47919 -0.46529 -0.46334 -0.39618 Alpha occ. eigenvalues -- -0.37408 -0.37256 -0.36860 -0.36528 -0.36277 Alpha occ. eigenvalues -- -0.34667 -0.34527 -0.31214 -0.28137 -0.27658 Alpha occ. eigenvalues -- -0.27650 Alpha virt. eigenvalues -- 0.06871 0.11201 0.11696 0.13562 0.14496 Alpha virt. eigenvalues -- 0.14995 0.16379 0.17602 0.17722 0.18348 Alpha virt. eigenvalues -- 0.18686 0.19416 0.21400 0.21528 0.21598 Alpha virt. eigenvalues -- 0.21741 0.24012 0.25440 0.25722 0.27421 Alpha virt. eigenvalues -- 0.33596 0.35472 0.35591 0.51005 0.51141 Alpha virt. eigenvalues -- 0.52855 0.53100 0.54387 0.62877 0.63502 Alpha virt. eigenvalues -- 0.63749 0.64795 0.64970 0.65590 0.67032 Alpha virt. eigenvalues -- 0.70989 0.71393 0.71518 0.73325 0.73511 Alpha virt. eigenvalues -- 0.80301 0.81361 0.81574 0.86082 0.86794 Alpha virt. eigenvalues -- 0.87145 0.87620 0.88130 0.88512 0.90391 Alpha virt. eigenvalues -- 0.93306 0.94616 0.94834 0.95035 0.95927 Alpha virt. eigenvalues -- 0.97871 0.98224 0.98314 1.03626 1.03665 Alpha virt. eigenvalues -- 1.15935 1.33052 1.33210 1.41223 1.41459 Alpha virt. eigenvalues -- 1.45323 1.45431 1.52690 1.65419 1.67639 Alpha virt. eigenvalues -- 1.67696 1.68055 1.68075 1.75013 1.75209 Alpha virt. eigenvalues -- 1.88569 1.90537 1.90643 1.96653 1.96881 Alpha virt. eigenvalues -- 2.00003 2.01293 2.01516 2.01694 2.05543 Alpha virt. eigenvalues -- 2.05750 2.12223 2.14277 2.14679 2.22561 Alpha virt. eigenvalues -- 2.22656 2.23577 2.37276 2.37395 2.41021 Alpha virt. eigenvalues -- 2.41238 2.42680 2.44539 2.45150 2.45328 Alpha virt. eigenvalues -- 2.51135 2.68079 2.68083 2.68218 2.69739 Alpha virt. eigenvalues -- 2.69838 2.75343 2.83344 2.83542 4.14261 Alpha virt. eigenvalues -- 4.26869 4.27184 4.41479 4.53331 4.59990 Alpha virt. eigenvalues -- 4.60310 4.93188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.068305 0.349583 -0.045052 -0.018175 -0.044720 0.389518 2 C 0.349583 5.068296 0.389521 -0.044717 -0.018185 -0.045050 3 C -0.045052 0.389521 4.857588 0.390386 -0.045043 0.009150 4 C -0.018175 -0.044717 0.390386 5.063281 0.350093 -0.045054 5 C -0.044720 -0.018185 -0.045043 0.350093 5.063264 0.390392 6 C 0.389518 -0.045050 0.009150 -0.045054 0.390392 4.857590 7 H 0.364218 -0.032936 0.001974 0.000642 -0.005996 -0.033827 8 H 0.366163 -0.032490 0.001949 -0.000009 0.005614 -0.033301 9 H -0.032937 0.364212 -0.033788 -0.005983 0.000635 0.001994 10 H -0.032488 0.366171 -0.033341 0.005616 -0.000009 0.001930 11 H 0.005853 -0.042695 0.373430 -0.042013 0.005831 -0.000238 12 H 0.000676 -0.006140 -0.034291 0.365023 -0.033032 0.002032 13 H -0.000008 0.005581 -0.033225 0.369006 -0.032017 0.001942 14 H 0.005583 -0.000008 0.001925 -0.032013 0.369011 -0.033260 15 H -0.006136 0.000670 0.002049 -0.033036 0.365025 -0.034257 16 H -0.042695 0.005853 -0.000238 0.005831 -0.042012 0.373430 17 C -0.044701 -0.018026 -0.045033 -0.017905 -0.044707 0.390897 18 C -0.018037 -0.044705 0.390900 -0.044706 -0.017890 -0.045025 19 H 0.005552 -0.000006 0.001987 0.000631 -0.005826 -0.033540 20 H -0.006065 0.000674 0.002028 -0.000002 0.005568 -0.034191 21 H 0.000668 -0.006063 -0.034158 0.005566 -0.000003 0.002044 22 H -0.000006 0.005554 -0.033574 -0.005830 0.000636 0.001971 7 8 9 10 11 12 1 C 0.364218 0.366163 -0.032937 -0.032488 0.005853 0.000676 2 C -0.032936 -0.032490 0.364212 0.366171 -0.042695 -0.006140 3 C 0.001974 0.001949 -0.033788 -0.033341 0.373430 -0.034291 4 C 0.000642 -0.000009 -0.005983 0.005616 -0.042013 0.365023 5 C -0.005996 0.005614 0.000635 -0.000009 0.005831 -0.033032 6 C -0.033827 -0.033301 0.001994 0.001930 -0.000238 0.002032 7 H 0.623456 -0.038557 -0.011570 0.004171 -0.000153 -0.000197 8 H -0.038557 0.614171 0.004162 -0.011349 -0.000151 0.000011 9 H -0.011570 0.004162 0.623428 -0.038555 -0.002783 0.005304 10 H 0.004171 -0.011349 -0.038555 0.614188 -0.002763 -0.000018 11 H -0.000153 -0.000151 -0.002783 -0.002763 0.641707 -0.002784 12 H -0.000197 0.000011 0.005304 -0.000018 -0.002784 0.620489 13 H 0.000011 0.000013 -0.000020 -0.000206 -0.002783 -0.037410 14 H -0.000019 -0.000206 0.000012 0.000013 -0.000148 0.004060 15 H 0.005308 -0.000019 -0.000195 0.000011 -0.000153 -0.011464 16 H -0.002768 -0.002778 -0.000153 -0.000151 -0.000004 -0.000153 17 C 0.005619 -0.005795 -0.000006 0.000610 0.005809 -0.000003 18 C -0.000006 0.000603 0.005618 -0.005808 -0.041399 0.005597 19 H -0.000208 -0.000016 0.000013 0.000011 -0.000148 0.000011 20 H -0.000014 0.005163 0.000011 -0.000191 -0.000151 0.000013 21 H 0.000011 -0.000189 -0.000014 0.005168 -0.002794 -0.000212 22 H 0.000013 0.000011 -0.000208 -0.000015 -0.002779 -0.000010 13 14 15 16 17 18 1 C -0.000008 0.005583 -0.006136 -0.042695 -0.044701 -0.018037 2 C 0.005581 -0.000008 0.000670 0.005853 -0.018026 -0.044705 3 C -0.033225 0.001925 0.002049 -0.000238 -0.045033 0.390900 4 C 0.369006 -0.032013 -0.033036 0.005831 -0.017905 -0.044706 5 C -0.032017 0.369011 0.365025 -0.042012 -0.044707 -0.017890 6 C 0.001942 -0.033260 -0.034257 0.373430 0.390897 -0.045025 7 H 0.000011 -0.000019 0.005308 -0.002768 0.005619 -0.000006 8 H 0.000013 -0.000206 -0.000019 -0.002778 -0.005795 0.000603 9 H -0.000020 0.000012 -0.000195 -0.000153 -0.000006 0.005618 10 H -0.000206 0.000013 0.000011 -0.000151 0.000610 -0.005808 11 H -0.002783 -0.000148 -0.000153 -0.000004 0.005809 -0.041399 12 H -0.037410 0.004060 -0.011464 -0.000153 -0.000003 0.005597 13 H 0.600554 -0.010960 0.004053 -0.000148 0.000603 -0.005714 14 H -0.010960 0.600574 -0.037406 -0.002771 -0.005720 0.000608 15 H 0.004053 -0.037406 0.620437 -0.002796 0.005596 -0.000003 16 H -0.000148 -0.002771 -0.002796 0.641701 -0.041399 0.005808 17 C 0.000603 -0.005720 0.005596 -0.041399 5.059438 0.350494 18 C -0.005714 0.000608 -0.000003 0.005808 0.350494 5.059433 19 H -0.000181 0.004993 -0.000010 -0.002790 0.369578 -0.032095 20 H 0.000011 -0.000010 -0.000212 -0.002782 0.367514 -0.032660 21 H -0.000011 0.000011 0.000013 -0.000150 -0.032664 0.367515 22 H 0.004992 -0.000183 0.000011 -0.000148 -0.032091 0.369579 19 20 21 22 1 C 0.005552 -0.006065 0.000668 -0.000006 2 C -0.000006 0.000674 -0.006063 0.005554 3 C 0.001987 0.002028 -0.034158 -0.033574 4 C 0.000631 -0.000002 0.005566 -0.005830 5 C -0.005826 0.005568 -0.000003 0.000636 6 C -0.033540 -0.034191 0.002044 0.001971 7 H -0.000208 -0.000014 0.000011 0.000013 8 H -0.000016 0.005163 -0.000189 0.000011 9 H 0.000013 0.000011 -0.000014 -0.000208 10 H 0.000011 -0.000191 0.005168 -0.000015 11 H -0.000148 -0.000151 -0.002794 -0.002779 12 H 0.000011 0.000013 -0.000212 -0.000010 13 H -0.000181 0.000011 -0.000011 0.004992 14 H 0.004993 -0.000010 0.000011 -0.000183 15 H -0.000010 -0.000212 0.000013 0.000011 16 H -0.002790 -0.002782 -0.000150 -0.000148 17 C 0.369578 0.367514 -0.032664 -0.032091 18 C -0.032095 -0.032660 0.367515 0.369579 19 H 0.598073 -0.036464 0.003966 -0.010871 20 H -0.036464 0.608870 -0.011156 0.003972 21 H 0.003966 -0.011156 0.608822 -0.036463 22 H -0.010871 0.003972 -0.036463 0.598113 Mulliken atomic charges: 1 1 C -0.265098 2 C -0.265094 3 C -0.085144 4 C -0.266633 5 C -0.266629 6 C -0.085147 7 H 0.120826 8 H 0.126999 9 H 0.120826 10 H 0.127005 11 H 0.111309 12 H 0.122498 13 H 0.135916 14 H 0.135915 15 H 0.122516 16 H 0.111314 17 C -0.268108 18 C -0.268106 19 H 0.137341 20 H 0.130074 21 H 0.130093 22 H 0.137326 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017272 2 C -0.017263 3 C 0.026165 4 C -0.008219 5 C -0.008197 6 C 0.026167 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.000693 18 C -0.000688 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.103798 2 C 0.103793 3 C 0.113667 4 C 0.101404 5 C 0.101403 6 C 0.113661 7 H -0.063593 8 H -0.058866 9 H -0.063607 10 H -0.058847 11 H -0.078103 12 H -0.061549 13 H -0.051295 14 H -0.051287 15 H -0.061547 16 H -0.078099 17 C 0.099294 18 C 0.099286 19 H -0.049571 20 H -0.055185 21 H -0.055182 22 H -0.049573 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018662 2 C -0.018661 3 C 0.035564 4 C -0.011441 5 C -0.011431 6 C 0.035562 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.005463 18 C -0.005469 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 837.0188 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3698 Z= -0.0007 Tot= 0.3698 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.5837 YY= -51.4072 ZZ= -51.4166 XY= 0.0000 XZ= 0.0000 YZ= -0.0309 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1146 YY= 0.0619 ZZ= 0.0526 XY= 0.0000 XZ= 0.0000 YZ= -0.0309 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.4841 ZZZ= -3.0098 XYY= -0.0018 XXY= -0.7147 XXZ= 0.0027 XZZ= 0.0018 YZZ= -0.2342 YYZ= 3.0020 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -395.7909 YYYY= -377.5740 ZZZZ= -377.5339 XXXY= 0.0009 XXXZ= 0.0029 YYYX= 0.0122 YYYZ= 0.3847 ZZZX= -0.0021 ZZZY= -0.4023 XXYY= -129.6437 XXZZ= -129.6670 YYZZ= -125.7770 XXYZ= -0.0955 YYXZ= 0.0017 ZZXY= -0.0126 N-N= 4.110507832326D+02 E-N=-1.546116369978D+03 KE= 3.101410430692D+02 Exact polarizability: 77.050 0.000 77.000 0.000 0.125 77.024 Approx polarizability: 105.270 -0.001 107.954 -0.001 0.200 107.993 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000559093 -0.000027603 -0.000214003 2 6 0.000559810 -0.000018074 -0.000201209 3 6 -0.000771175 -0.000362311 0.000126821 4 6 0.000371995 -0.000199714 0.000134791 5 6 -0.000364960 -0.000189540 0.000137564 6 6 0.000767069 -0.000359258 0.000129430 7 1 0.000034594 0.000277539 0.000250134 8 1 0.000104740 -0.000087109 -0.000140587 9 1 -0.000040847 0.000278773 0.000247986 10 1 -0.000101395 -0.000090030 -0.000139284 11 1 -0.000049271 0.000000631 -0.000015231 12 1 -0.000067095 0.000223689 0.000160839 13 1 -0.000213563 0.000158208 -0.000172999 14 1 0.000213562 0.000156320 -0.000176169 15 1 0.000069236 0.000221567 0.000162651 16 1 0.000049130 0.000000689 -0.000014958 17 6 -0.000708894 -0.000293126 -0.000062565 18 6 0.000706006 -0.000283346 -0.000070454 19 1 0.000233860 0.000291004 -0.000091301 20 1 0.000159236 0.000006713 0.000018107 21 1 -0.000158823 0.000003385 0.000019352 22 1 -0.000234120 0.000291591 -0.000088916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771175 RMS 0.000270309 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 411.0507832326 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 148 RedAO= T NBF= 148 NBsUse= 148 1.00D-06 NBFU= 148 The nuclear repulsion energy is now 411.0507832326 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -313.290071153 A.U. after 8 cycles Convg = 0.9200D-08 -V/T = 2.0102 S**2 = 0.0000 Range of M.O.s used for correlation: 1 148 NBasis= 148 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 148 NOA= 31 NOB= 31 NVA= 117 NVB= 117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 77.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17706 -10.17703 -10.17432 -10.17414 -10.17177 Alpha occ. eigenvalues -- -10.17160 -10.16881 -10.16864 -0.84458 -0.74342 Alpha occ. eigenvalues -- -0.72901 -0.72606 -0.60176 -0.59889 -0.57850 Alpha occ. eigenvalues -- -0.49235 -0.47919 -0.46524 -0.46338 -0.39618 Alpha occ. eigenvalues -- -0.37403 -0.37260 -0.36861 -0.36525 -0.36280 Alpha occ. eigenvalues -- -0.34658 -0.34536 -0.31214 -0.28137 -0.27656 Alpha occ. eigenvalues -- -0.27651 Alpha virt. eigenvalues -- 0.06871 0.11203 0.11693 0.13562 0.14495 Alpha virt. eigenvalues -- 0.14995 0.16380 0.17601 0.17722 0.18348 Alpha virt. eigenvalues -- 0.18686 0.19417 0.21393 0.21536 0.21603 Alpha virt. eigenvalues -- 0.21736 0.24012 0.25435 0.25728 0.27421 Alpha virt. eigenvalues -- 0.33596 0.35461 0.35603 0.51003 0.51142 Alpha virt. eigenvalues -- 0.52862 0.53093 0.54388 0.62877 0.63511 Alpha virt. eigenvalues -- 0.63741 0.64793 0.64971 0.65590 0.67031 Alpha virt. eigenvalues -- 0.70990 0.71387 0.71523 0.73321 0.73515 Alpha virt. eigenvalues -- 0.80301 0.81358 0.81577 0.86085 0.86785 Alpha virt. eigenvalues -- 0.87152 0.87620 0.88128 0.88513 0.90391 Alpha virt. eigenvalues -- 0.93305 0.94624 0.94834 0.95025 0.95930 Alpha virt. eigenvalues -- 0.97866 0.98224 0.98318 1.03619 1.03672 Alpha virt. eigenvalues -- 1.15935 1.33057 1.33205 1.41227 1.41456 Alpha virt. eigenvalues -- 1.45323 1.45431 1.52690 1.65420 1.67633 Alpha virt. eigenvalues -- 1.67701 1.68056 1.68074 1.75002 1.75219 Alpha virt. eigenvalues -- 1.88569 1.90523 1.90657 1.96639 1.96895 Alpha virt. eigenvalues -- 2.00003 2.01293 2.01523 2.01688 2.05546 Alpha virt. eigenvalues -- 2.05748 2.12222 2.14277 2.14680 2.22563 Alpha virt. eigenvalues -- 2.22653 2.23577 2.37275 2.37395 2.41023 Alpha virt. eigenvalues -- 2.41236 2.42680 2.44539 2.45136 2.45340 Alpha virt. eigenvalues -- 2.51136 2.68080 2.68082 2.68216 2.69736 Alpha virt. eigenvalues -- 2.69841 2.75344 2.83336 2.83550 4.14260 Alpha virt. eigenvalues -- 4.26862 4.27191 4.41479 4.53331 4.59987 Alpha virt. eigenvalues -- 4.60313 4.93188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.059108 0.350522 -0.045064 -0.017934 -0.044696 0.390967 2 C 0.350522 5.059108 0.390969 -0.044691 -0.017946 -0.045062 3 C -0.045064 0.390969 4.857586 0.390309 -0.045043 0.009148 4 C -0.017934 -0.044691 0.390309 5.063771 0.350043 -0.045053 5 C -0.044696 -0.017946 -0.045043 0.350043 5.063779 0.390312 6 C 0.390967 -0.045062 0.009148 -0.045053 0.390312 4.857589 7 H 0.369497 -0.032117 0.001975 0.000642 -0.005853 -0.033690 8 H 0.367801 -0.032613 0.002045 -0.000003 0.005566 -0.034111 9 H -0.032117 0.369492 -0.033649 -0.005842 0.000635 0.001995 10 H -0.032614 0.367802 -0.034154 0.005567 -0.000002 0.002025 11 H 0.005813 -0.041388 0.373431 -0.042083 0.005833 -0.000238 12 H 0.000606 -0.005707 -0.033235 0.368816 -0.032021 0.001925 13 H -0.000002 0.005597 -0.034242 0.364842 -0.033067 0.002044 14 H 0.005599 -0.000002 0.002026 -0.033063 0.364839 -0.034279 15 H -0.005703 0.000601 0.001942 -0.032025 0.368810 -0.033203 16 H -0.041388 0.005813 -0.000238 0.005833 -0.042085 0.373429 17 C -0.044698 -0.018012 -0.045021 -0.018156 -0.044736 0.389527 18 C -0.018023 -0.044705 0.389529 -0.044734 -0.018144 -0.045014 19 H 0.005611 -0.000006 0.001998 0.000638 -0.006007 -0.033783 20 H -0.005780 0.000607 0.001926 -0.000009 0.005612 -0.033309 21 H 0.000602 -0.005778 -0.033278 0.005611 -0.000009 0.001942 22 H -0.000006 0.005613 -0.033816 -0.006011 0.000643 0.001981 7 8 9 10 11 12 1 C 0.369497 0.367801 -0.032117 -0.032614 0.005813 0.000606 2 C -0.032117 -0.032613 0.369492 0.367802 -0.041388 -0.005707 3 C 0.001975 0.002045 -0.033649 -0.034154 0.373431 -0.033235 4 C 0.000642 -0.000003 -0.005842 0.005567 -0.042083 0.368816 5 C -0.005853 0.005566 0.000635 -0.000002 0.005833 -0.032021 6 C -0.033690 -0.034111 0.001995 0.002025 -0.000238 0.001925 7 H 0.598581 -0.036397 -0.010877 0.003967 -0.000148 -0.000183 8 H -0.036397 0.607507 0.003958 -0.011121 -0.000150 0.000011 9 H -0.010877 0.003958 0.598536 -0.036397 -0.002797 0.005000 10 H 0.003967 -0.011121 -0.036397 0.607568 -0.002784 -0.000011 11 H -0.000148 -0.000150 -0.002797 -0.002784 0.641698 -0.002775 12 H -0.000183 0.000011 0.005000 -0.000011 -0.002775 0.601418 13 H 0.000011 0.000013 -0.000010 -0.000211 -0.002790 -0.037526 14 H -0.000010 -0.000211 0.000011 0.000013 -0.000153 0.004072 15 H 0.005004 -0.000011 -0.000182 0.000011 -0.000148 -0.010981 16 H -0.002782 -0.002799 -0.000148 -0.000150 -0.000004 -0.000148 17 C 0.005558 -0.006047 -0.000006 0.000672 0.005846 -0.000009 18 C -0.000005 0.000665 0.005557 -0.006060 -0.042634 0.005587 19 H -0.000209 -0.000013 0.000013 0.000011 -0.000153 0.000012 20 H -0.000015 0.005146 0.000011 -0.000190 -0.000151 0.000013 21 H 0.000011 -0.000188 -0.000015 0.005151 -0.002773 -0.000206 22 H 0.000013 0.000011 -0.000209 -0.000013 -0.002766 -0.000019 13 14 15 16 17 18 1 C -0.000002 0.005599 -0.005703 -0.041388 -0.044698 -0.018023 2 C 0.005597 -0.000002 0.000601 0.005813 -0.018012 -0.044705 3 C -0.034242 0.002026 0.001942 -0.000238 -0.045021 0.389529 4 C 0.364842 -0.033063 -0.032025 0.005833 -0.018156 -0.044734 5 C -0.033067 0.364839 0.368810 -0.042085 -0.044736 -0.018144 6 C 0.002044 -0.034279 -0.033203 0.373429 0.389527 -0.045014 7 H 0.000011 -0.000010 0.005004 -0.002782 0.005558 -0.000005 8 H 0.000013 -0.000211 -0.000011 -0.002799 -0.006047 0.000665 9 H -0.000010 0.000011 -0.000182 -0.000148 -0.000006 0.005557 10 H -0.000211 0.000013 0.000011 -0.000150 0.000672 -0.006060 11 H -0.002790 -0.000153 -0.000148 -0.000004 0.005846 -0.042634 12 H -0.037526 0.004072 -0.010981 -0.000148 -0.000009 0.005587 13 H 0.621318 -0.011493 0.004064 -0.000153 0.000668 -0.006141 14 H -0.011493 0.621373 -0.037527 -0.002777 -0.006148 0.000674 15 H 0.004064 -0.037527 0.601404 -0.002788 0.005586 -0.000009 16 H -0.000153 -0.002777 -0.002788 0.641704 -0.042634 0.005846 17 C 0.000668 -0.006148 0.005586 -0.042634 5.068118 0.349611 18 C -0.006141 0.000674 -0.000009 0.005846 0.349611 5.068123 19 H -0.000196 0.005314 -0.000020 -0.002778 0.364154 -0.032983 20 H 0.000011 -0.000018 -0.000206 -0.002762 0.366407 -0.032429 21 H -0.000019 0.000011 0.000012 -0.000151 -0.032434 0.366402 22 H 0.005313 -0.000198 0.000011 -0.000153 -0.032978 0.364154 19 20 21 22 1 C 0.005611 -0.005780 0.000602 -0.000006 2 C -0.000006 0.000607 -0.005778 0.005613 3 C 0.001998 0.001926 -0.033278 -0.033816 4 C 0.000638 -0.000009 0.005611 -0.006011 5 C -0.006007 0.005612 -0.000009 0.000643 6 C -0.033783 -0.033309 0.001942 0.001981 7 H -0.000209 -0.000015 0.000011 0.000013 8 H -0.000013 0.005146 -0.000188 0.000011 9 H 0.000013 0.000011 -0.000015 -0.000209 10 H 0.000011 -0.000190 0.005151 -0.000013 11 H -0.000153 -0.000151 -0.002773 -0.002766 12 H 0.000012 0.000013 -0.000206 -0.000019 13 H -0.000196 0.000011 -0.000019 0.005313 14 H 0.005314 -0.000018 0.000011 -0.000198 15 H -0.000020 -0.000206 0.000012 0.000011 16 H -0.002778 -0.002762 -0.000151 -0.000153 17 C 0.364154 0.366407 -0.032434 -0.032978 18 C -0.032983 -0.032429 0.366402 0.364154 19 H 0.623780 -0.038504 0.004159 -0.011581 20 H -0.038504 0.612951 -0.011315 0.004166 21 H 0.004159 -0.011315 0.612938 -0.038505 22 H -0.011581 0.004166 -0.038505 0.623811 Mulliken atomic charges: 1 1 C -0.268102 2 C -0.268097 3 C -0.085142 4 C -0.266469 5 C -0.266461 6 C -0.085144 7 H 0.137028 8 H 0.130944 9 H 0.137041 10 H 0.130921 11 H 0.111315 12 H 0.135363 13 H 0.121969 14 H 0.121947 15 H 0.135357 16 H 0.111312 17 C -0.265269 18 C -0.265267 19 H 0.120546 20 H 0.127837 21 H 0.127832 22 H 0.120538 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000130 2 C -0.000135 3 C 0.026173 4 C -0.009136 5 C -0.009157 6 C 0.026168 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.016886 18 C -0.016896 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.099149 2 C 0.099148 3 C 0.113680 4 C 0.101651 5 C 0.101660 6 C 0.113677 7 H -0.049759 8 H -0.054365 9 H -0.049761 10 H -0.054371 11 H -0.078098 12 H -0.051832 13 H -0.061996 14 H -0.062007 15 H -0.051850 16 H -0.078101 17 C 0.103674 18 C 0.103670 19 H -0.063778 20 H -0.058300 21 H -0.058315 22 H -0.063774 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004975 2 C -0.004984 3 C 0.035581 4 C -0.012177 5 C -0.012196 6 C 0.035575 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.018405 18 C -0.018419 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 837.0189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3700 Z= -0.0007 Tot= 0.3700 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.5836 YY= -51.4166 ZZ= -51.4074 XY= 0.0000 XZ= 0.0000 YZ= 0.0310 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1144 YY= 0.0526 ZZ= 0.0618 XY= 0.0000 XZ= 0.0000 YZ= 0.0310 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5868 ZZZ= -3.0096 XYY= -0.0011 XXY= 0.7205 XXZ= 0.0028 XZZ= 0.0011 YZZ= 1.1224 YYZ= 3.0021 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -395.7901 YYYY= -377.4666 ZZZZ= -377.4126 XXXY= 0.0007 XXXZ= 0.0026 YYYX= 0.0128 YYYZ= -0.3801 ZZZX= -0.0020 ZZZY= 0.3981 XXYY= -129.6723 XXZZ= -129.6384 YYZZ= -125.8924 XXYZ= 0.0975 YYXZ= 0.0019 ZZXY= -0.0129 N-N= 4.110507832326D+02 E-N=-1.546116358783D+03 KE= 3.101410463942D+02 Exact polarizability: 77.050 0.000 77.036 0.000 -0.119 76.988 Approx polarizability: 105.270 0.000 108.012 -0.001 -0.191 107.935 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000687857 0.000279247 -0.000121101 2 6 0.000688693 0.000288950 -0.000108514 3 6 -0.000771026 0.000036419 0.000126792 4 6 0.000364818 0.000286364 0.000146326 5 6 -0.000358162 0.000296613 0.000149321 6 6 0.000766967 0.000039502 0.000129362 7 1 0.000226702 -0.000219546 -0.000131050 8 1 0.000148191 0.000031129 0.000068276 9 1 -0.000233561 -0.000219280 -0.000132364 10 1 -0.000144220 0.000028618 0.000068212 11 1 -0.000049471 -0.000008774 -0.000015139 12 1 -0.000222780 -0.000097162 -0.000152339 13 1 -0.000044707 -0.000234746 0.000119190 14 1 0.000044687 -0.000238375 0.000115580 15 1 0.000225478 -0.000097621 -0.000150276 16 1 0.000049011 -0.000008724 -0.000014999 17 6 -0.000586600 0.000033351 -0.000165999 18 6 0.000584015 0.000043077 -0.000174491 19 1 0.000034048 -0.000261714 0.000235168 20 1 0.000136379 0.000143372 -0.000115465 21 1 -0.000135195 0.000139900 -0.000115221 22 1 -0.000035409 -0.000260599 0.000238733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771026 RMS 0.000262121 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 411.0507832326 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 148 RedAO= T NBF= 148 NBsUse= 148 1.00D-06 NBFU= 148 The nuclear repulsion energy is now 411.0507832326 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -313.290071339 A.U. after 8 cycles Convg = 0.8065D-08 -V/T = 2.0102 S**2 = 0.0000 Range of M.O.s used for correlation: 1 148 NBasis= 148 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 148 NOA= 31 NOB= 31 NVA= 117 NVB= 117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 77.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17706 -10.17703 -10.17478 -10.17461 -10.17018 Alpha occ. eigenvalues -- -10.17001 -10.16994 -10.16976 -0.84458 -0.74342 Alpha occ. eigenvalues -- -0.72902 -0.72604 -0.60179 -0.59886 -0.57850 Alpha occ. eigenvalues -- -0.49235 -0.47919 -0.46531 -0.46331 -0.39618 Alpha occ. eigenvalues -- -0.37410 -0.37254 -0.36860 -0.36525 -0.36279 Alpha occ. eigenvalues -- -0.34666 -0.34529 -0.31214 -0.28137 -0.27657 Alpha occ. eigenvalues -- -0.27651 Alpha virt. eigenvalues -- 0.06871 0.11193 0.11704 0.13562 0.14500 Alpha virt. eigenvalues -- 0.14993 0.16377 0.17601 0.17723 0.18348 Alpha virt. eigenvalues -- 0.18687 0.19415 0.21402 0.21526 0.21591 Alpha virt. eigenvalues -- 0.21749 0.24010 0.25456 0.25708 0.27422 Alpha virt. eigenvalues -- 0.33596 0.35467 0.35596 0.51005 0.51140 Alpha virt. eigenvalues -- 0.52854 0.53101 0.54387 0.62877 0.63496 Alpha virt. eigenvalues -- 0.63755 0.64792 0.64973 0.65588 0.67032 Alpha virt. eigenvalues -- 0.70990 0.71395 0.71516 0.73323 0.73512 Alpha virt. eigenvalues -- 0.80301 0.81361 0.81574 0.86072 0.86832 Alpha virt. eigenvalues -- 0.87116 0.87621 0.88132 0.88510 0.90391 Alpha virt. eigenvalues -- 0.93307 0.94597 0.94833 0.95062 0.95918 Alpha virt. eigenvalues -- 0.97880 0.98224 0.98306 1.03628 1.03663 Alpha virt. eigenvalues -- 1.15934 1.33053 1.33208 1.41223 1.41460 Alpha virt. eigenvalues -- 1.45323 1.45431 1.52690 1.65420 1.67650 Alpha virt. eigenvalues -- 1.67684 1.68064 1.68066 1.75010 1.75211 Alpha virt. eigenvalues -- 1.88569 1.90531 1.90649 1.96648 1.96886 Alpha virt. eigenvalues -- 2.00003 2.01295 2.01506 2.01703 2.05543 Alpha virt. eigenvalues -- 2.05750 2.12223 2.14277 2.14680 2.22566 Alpha virt. eigenvalues -- 2.22650 2.23577 2.37276 2.37394 2.41019 Alpha virt. eigenvalues -- 2.41240 2.42680 2.44539 2.45139 2.45338 Alpha virt. eigenvalues -- 2.51134 2.68081 2.68085 2.68213 2.69739 Alpha virt. eigenvalues -- 2.69838 2.75343 2.83345 2.83542 4.14261 Alpha virt. eigenvalues -- 4.26867 4.27186 4.41479 4.53331 4.59988 Alpha virt. eigenvalues -- 4.60312 4.93188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061243 0.350317 -0.045066 -0.018131 -0.044718 0.390695 2 C 0.350317 5.061230 0.390699 -0.044711 -0.018141 -0.045065 3 C -0.045066 0.390699 4.857586 0.389398 -0.045027 0.009149 4 C -0.018131 -0.044711 0.389398 5.068869 0.349500 -0.045037 5 C -0.044718 -0.018141 -0.045027 0.349500 5.068861 0.389403 6 C 0.390695 -0.045065 0.009149 -0.045037 0.389403 4.857588 7 H 0.366072 -0.032899 0.002034 0.000680 -0.006131 -0.034318 8 H 0.369543 -0.032003 0.001964 -0.000008 0.005569 -0.033328 9 H -0.032899 0.366070 -0.034277 -0.006118 0.000673 0.002054 10 H -0.032002 0.369548 -0.033370 0.005570 -0.000007 0.001944 11 H 0.005822 -0.041706 0.373428 -0.042781 0.005855 -0.000238 12 H 0.000624 -0.005898 -0.033591 0.364870 -0.032744 0.001953 13 H -0.000008 0.005620 -0.033513 0.365092 -0.032710 0.001962 14 H 0.005622 -0.000007 0.001945 -0.032706 0.365096 -0.033548 15 H -0.005894 0.000618 0.001970 -0.032750 0.364867 -0.033559 16 H -0.041706 0.005822 -0.000238 0.005856 -0.042780 0.373432 17 C -0.044684 -0.017878 -0.045034 -0.018094 -0.044728 0.390710 18 C -0.017891 -0.044690 0.390712 -0.044728 -0.018081 -0.045027 19 H 0.005571 -0.000003 0.002052 0.000672 -0.006114 -0.034210 20 H -0.005762 0.000622 0.001948 -0.000007 0.005566 -0.033412 21 H 0.000617 -0.005761 -0.033380 0.005565 -0.000007 0.001964 22 H -0.000002 0.005573 -0.034245 -0.006118 0.000677 0.002035 7 8 9 10 11 12 1 C 0.366072 0.369543 -0.032899 -0.032002 0.005822 0.000624 2 C -0.032899 -0.032003 0.366070 0.369548 -0.041706 -0.005898 3 C 0.002034 0.001964 -0.034277 -0.033370 0.373428 -0.033591 4 C 0.000680 -0.000008 -0.006118 0.005570 -0.042781 0.364870 5 C -0.006131 0.005569 0.000673 -0.000007 0.005855 -0.032744 6 C -0.034318 -0.033328 0.002054 0.001944 -0.000238 0.001953 7 H 0.615712 -0.036915 -0.011327 0.004016 -0.000152 -0.000195 8 H -0.036915 0.598051 0.004006 -0.010895 -0.000148 0.000011 9 H -0.011327 0.004006 0.615657 -0.036913 -0.002799 0.005249 10 H 0.004016 -0.010895 -0.036913 0.598089 -0.002774 -0.000018 11 H -0.000152 -0.000148 -0.002799 -0.002774 0.641714 -0.002770 12 H -0.000195 0.000011 0.005249 -0.000018 -0.002770 0.620303 13 H 0.000011 0.000013 -0.000017 -0.000207 -0.002776 -0.038694 14 H -0.000016 -0.000207 0.000011 0.000013 -0.000152 0.004182 15 H 0.005253 -0.000018 -0.000193 0.000011 -0.000152 -0.011494 16 H -0.002783 -0.002789 -0.000152 -0.000148 -0.000004 -0.000153 17 C 0.005581 -0.005748 -0.000002 0.000620 0.005815 -0.000008 18 C -0.000002 0.000613 0.005580 -0.005761 -0.041621 0.005623 19 H -0.000212 -0.000010 0.000013 0.000011 -0.000151 0.000011 20 H -0.000010 0.004976 0.000011 -0.000182 -0.000148 0.000013 21 H 0.000011 -0.000181 -0.000010 0.004981 -0.002785 -0.000207 22 H 0.000013 0.000011 -0.000212 -0.000009 -0.002782 -0.000016 13 14 15 16 17 18 1 C -0.000008 0.005622 -0.005894 -0.041706 -0.044684 -0.017891 2 C 0.005620 -0.000007 0.000618 0.005822 -0.017878 -0.044690 3 C -0.033513 0.001945 0.001970 -0.000238 -0.045034 0.390712 4 C 0.365092 -0.032706 -0.032750 0.005856 -0.018094 -0.044728 5 C -0.032710 0.365096 0.364867 -0.042780 -0.044728 -0.018081 6 C 0.001962 -0.033548 -0.033559 0.373432 0.390710 -0.045027 7 H 0.000011 -0.000016 0.005253 -0.002783 0.005581 -0.000002 8 H 0.000013 -0.000207 -0.000018 -0.002789 -0.005748 0.000613 9 H -0.000017 0.000011 -0.000193 -0.000152 -0.000002 0.005580 10 H -0.000207 0.000013 0.000011 -0.000148 0.000620 -0.005761 11 H -0.002776 -0.000152 -0.000152 -0.000004 0.005815 -0.041621 12 H -0.038694 0.004182 -0.011494 -0.000153 -0.000008 0.005623 13 H 0.619293 -0.011472 0.004175 -0.000152 0.000615 -0.005882 14 H -0.011472 0.619309 -0.038691 -0.002764 -0.005888 0.000621 15 H 0.004175 -0.038691 0.620277 -0.002782 0.005622 -0.000008 16 H -0.000152 -0.002764 -0.002782 0.641694 -0.041619 0.005814 17 C 0.000615 -0.005888 0.005622 -0.041619 5.060901 0.350353 18 C -0.005882 0.000621 -0.000008 0.005814 0.350353 5.060913 19 H -0.000192 0.005235 -0.000016 -0.002794 0.366357 -0.032869 20 H 0.000011 -0.000017 -0.000207 -0.002773 0.369580 -0.032005 21 H -0.000018 0.000011 0.000013 -0.000148 -0.032009 0.369575 22 H 0.005234 -0.000194 0.000011 -0.000152 -0.032864 0.366352 19 20 21 22 1 C 0.005571 -0.005762 0.000617 -0.000002 2 C -0.000003 0.000622 -0.005761 0.005573 3 C 0.002052 0.001948 -0.033380 -0.034245 4 C 0.000672 -0.000007 0.005565 -0.006118 5 C -0.006114 0.005566 -0.000007 0.000677 6 C -0.034210 -0.033412 0.001964 0.002035 7 H -0.000212 -0.000010 0.000011 0.000013 8 H -0.000010 0.004976 -0.000181 0.000011 9 H 0.000013 0.000011 -0.000010 -0.000212 10 H 0.000011 -0.000182 0.004981 -0.000009 11 H -0.000151 -0.000148 -0.002785 -0.002782 12 H 0.000011 0.000013 -0.000207 -0.000016 13 H -0.000192 0.000011 -0.000018 0.005234 14 H 0.005235 -0.000017 0.000011 -0.000194 15 H -0.000016 -0.000207 0.000013 0.000011 16 H -0.002794 -0.002773 -0.000148 -0.000152 17 C 0.366357 0.369580 -0.032009 -0.032864 18 C -0.032869 -0.032005 0.369575 0.366352 19 H 0.614347 -0.036820 0.003999 -0.011295 20 H -0.036820 0.597868 -0.010886 0.004006 21 H 0.003999 -0.010886 0.597850 -0.036822 22 H -0.011295 0.004006 -0.036822 0.614410 Mulliken atomic charges: 1 1 C -0.267362 2 C -0.267357 3 C -0.085142 4 C -0.264882 5 C -0.264878 6 C -0.085146 7 H 0.125577 8 H 0.137492 9 H 0.125594 10 H 0.137484 11 H 0.111305 12 H 0.122948 13 H 0.123615 14 H 0.123618 15 H 0.122949 16 H 0.111318 17 C -0.267598 18 C -0.267593 19 H 0.126417 20 H 0.137627 21 H 0.137627 22 H 0.126388 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004293 2 C -0.004279 3 C 0.026163 4 C -0.018320 5 C -0.018311 6 C 0.026172 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.003553 18 C -0.003579 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.100290 2 C 0.100283 3 C 0.113668 4 C 0.104126 5 C 0.104129 6 C 0.113660 7 H -0.058839 8 H -0.049748 9 H -0.058837 10 H -0.049741 11 H -0.078107 12 H -0.062089 13 H -0.061542 14 H -0.061531 15 H -0.062100 16 H -0.078095 17 C 0.100074 18 C 0.100073 19 H -0.058137 20 H -0.049688 21 H -0.049701 22 H -0.058151 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008297 2 C -0.008295 3 C 0.035562 4 C -0.019504 5 C -0.019501 6 C 0.035565 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.007751 18 C -0.007779 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 837.0189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3700 Tot= 0.3700 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.5837 YY= -51.4406 ZZ= -51.3832 XY= 0.0000 XZ= 0.0000 YZ= -0.0045 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1146 YY= 0.0286 ZZ= 0.0860 XY= 0.0000 XZ= 0.0000 YZ= -0.0045 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.4493 ZZZ= -5.0405 XYY= -0.0015 XXY= 0.0026 XXZ= -0.7131 XZZ= 0.0015 YZZ= 0.4438 YYZ= 2.3252 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -395.7910 YYYY= -377.9036 ZZZZ= -377.8659 XXXY= 0.0008 XXXZ= 0.0026 YYYX= 0.0126 YYYZ= -0.0556 ZZZX= -0.0018 ZZZY= 0.0531 XXYY= -129.7495 XXZZ= -129.5614 YYZZ= -125.4464 XXYZ= -0.0132 YYXZ= 0.0017 ZZXY= -0.0128 N-N= 4.110507832326D+02 E-N=-1.546116367942D+03 KE= 3.101410438230D+02 Exact polarizability: 77.050 0.000 77.136 0.000 0.021 76.888 Approx polarizability: 105.270 -0.001 108.170 -0.001 0.034 107.777 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000656531 0.000082061 -0.000376838 2 6 0.000657168 0.000091390 -0.000363988 3 6 -0.000771446 -0.000161992 -0.000081846 4 6 0.000296214 0.000036150 0.000015476 5 6 -0.000289444 0.000046527 0.000018593 6 6 0.000767309 -0.000158931 -0.000079214 7 1 0.000090776 0.000134280 0.000060990 8 1 0.000227116 -0.000058299 0.000263238 9 1 -0.000097487 0.000134598 0.000058726 10 1 -0.000223342 -0.000060346 0.000264042 11 1 -0.000049095 -0.000004218 -0.000009141 12 1 -0.000074446 0.000291771 0.000100081 13 1 -0.000066556 -0.000254977 0.000030833 14 1 0.000067149 -0.000257379 0.000026779 15 1 0.000076235 0.000290326 0.000102364 16 1 0.000049309 -0.000004229 -0.000008949 17 6 -0.000686423 -0.000082369 -0.000313533 18 6 0.000683796 -0.000072593 -0.000321560 19 1 0.000104165 -0.000062189 0.000045343 20 1 0.000249427 0.000067665 0.000259772 21 1 -0.000249256 0.000064796 0.000259925 22 1 -0.000104637 -0.000062044 0.000048907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771446 RMS 0.000266510 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 148 basis functions, 280 primitive gaussians, 148 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 411.0507832326 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 148 RedAO= T NBF= 148 NBsUse= 148 1.00D-06 NBFU= 148 The nuclear repulsion energy is now 411.0507832326 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -313.290070893 A.U. after 8 cycles Convg = 0.8980D-08 -V/T = 2.0102 S**2 = 0.0000 Range of M.O.s used for correlation: 1 148 NBasis= 148 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 148 NOA= 31 NOB= 31 NVA= 117 NVB= 117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 77.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17706 -10.17703 -10.17337 -10.17319 -10.17308 Alpha occ. eigenvalues -- -10.17290 -10.16846 -10.16828 -0.84458 -0.74342 Alpha occ. eigenvalues -- -0.72903 -0.72604 -0.60176 -0.59889 -0.57850 Alpha occ. eigenvalues -- -0.49235 -0.47919 -0.46522 -0.46341 -0.39619 Alpha occ. eigenvalues -- -0.37401 -0.37261 -0.36861 -0.36527 -0.36277 Alpha occ. eigenvalues -- -0.34659 -0.34535 -0.31215 -0.28137 -0.27656 Alpha occ. eigenvalues -- -0.27651 Alpha virt. eigenvalues -- 0.06871 0.11212 0.11685 0.13562 0.14492 Alpha virt. eigenvalues -- 0.14998 0.16382 0.17602 0.17720 0.18348 Alpha virt. eigenvalues -- 0.18686 0.19418 0.21391 0.21538 0.21613 Alpha virt. eigenvalues -- 0.21726 0.24014 0.25421 0.25740 0.27421 Alpha virt. eigenvalues -- 0.33596 0.35464 0.35599 0.51002 0.51143 Alpha virt. eigenvalues -- 0.52862 0.53092 0.54387 0.62877 0.63518 Alpha virt. eigenvalues -- 0.63733 0.64796 0.64967 0.65592 0.67032 Alpha virt. eigenvalues -- 0.70990 0.71385 0.71525 0.73322 0.73514 Alpha virt. eigenvalues -- 0.80301 0.81358 0.81578 0.86096 0.86752 Alpha virt. eigenvalues -- 0.87175 0.87618 0.88126 0.88516 0.90391 Alpha virt. eigenvalues -- 0.93303 0.94648 0.94836 0.94994 0.95938 Alpha virt. eigenvalues -- 0.97857 0.98224 0.98326 1.03617 1.03674 Alpha virt. eigenvalues -- 1.15935 1.33055 1.33207 1.41227 1.41455 Alpha virt. eigenvalues -- 1.45323 1.45431 1.52690 1.65419 1.67626 Alpha virt. eigenvalues -- 1.67708 1.68062 1.68069 1.75004 1.75217 Alpha virt. eigenvalues -- 1.88569 1.90528 1.90652 1.96645 1.96889 Alpha virt. eigenvalues -- 2.00003 2.01293 2.01532 2.01679 2.05546 Alpha virt. eigenvalues -- 2.05748 2.12222 2.14277 2.14680 2.22557 Alpha virt. eigenvalues -- 2.22659 2.23577 2.37275 2.37396 2.41025 Alpha virt. eigenvalues -- 2.41234 2.42680 2.44539 2.45148 2.45329 Alpha virt. eigenvalues -- 2.51136 2.68076 2.68082 2.68222 2.69737 Alpha virt. eigenvalues -- 2.69839 2.75344 2.83335 2.83551 4.14260 Alpha virt. eigenvalues -- 4.26864 4.27189 4.41479 4.53331 4.59989 Alpha virt. eigenvalues -- 4.60311 4.93188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065961 0.349835 -0.045061 -0.017976 -0.044699 0.389950 2 C 0.349835 5.065965 0.389950 -0.044696 -0.017988 -0.045059 3 C -0.045061 0.389950 4.857588 0.391024 -0.045041 0.009149 4 C -0.017976 -0.044696 0.391024 5.058540 0.350555 -0.045050 5 C -0.044699 -0.017988 -0.045041 0.350555 5.058539 0.391029 6 C 0.389950 -0.045059 0.009149 -0.045050 0.391029 4.857592 7 H 0.367839 -0.032160 0.001917 0.000604 -0.005720 -0.033221 8 H 0.364222 -0.033099 0.002032 -0.000004 0.005608 -0.034077 9 H -0.032161 0.367830 -0.033181 -0.005708 0.000597 0.001936 10 H -0.033098 0.364226 -0.034118 0.005610 -0.000004 0.002012 11 H 0.005842 -0.042379 0.373432 -0.041312 0.005810 -0.000238 12 H 0.000656 -0.005939 -0.033920 0.368949 -0.032305 0.002002 13 H -0.000003 0.005559 -0.033941 0.368783 -0.032370 0.002022 14 H 0.005562 -0.000003 0.002004 -0.032367 0.368781 -0.033979 15 H -0.005936 0.000650 0.002019 -0.032307 0.368946 -0.033886 16 H -0.042379 0.005843 -0.000238 0.005811 -0.041313 0.373428 17 C -0.044714 -0.018164 -0.045028 -0.017964 -0.044715 0.389827 18 C -0.018174 -0.044719 0.389831 -0.044713 -0.017951 -0.045019 19 H 0.005594 -0.000010 0.001935 0.000596 -0.005719 -0.033135 20 H -0.006091 0.000660 0.002006 -0.000004 0.005611 -0.034078 21 H 0.000655 -0.006089 -0.034046 0.005609 -0.000004 0.002022 22 H -0.000009 0.005596 -0.033167 -0.005723 0.000602 0.001918 7 8 9 10 11 12 1 C 0.367839 0.364222 -0.032161 -0.033098 0.005842 0.000656 2 C -0.032160 -0.033099 0.367830 0.364226 -0.042379 -0.005939 3 C 0.001917 0.002032 -0.033181 -0.034118 0.373432 -0.033920 4 C 0.000604 -0.000004 -0.005708 0.005610 -0.041312 0.368949 5 C -0.005720 0.005608 0.000597 -0.000004 0.005810 -0.032305 6 C -0.033221 -0.034077 0.001936 0.002012 -0.000238 0.002002 7 H 0.606070 -0.038024 -0.011111 0.004121 -0.000149 -0.000186 8 H -0.038024 0.623888 0.004112 -0.011584 -0.000154 0.000011 9 H -0.011111 0.004112 0.606050 -0.038025 -0.002783 0.005054 10 H 0.004121 -0.011584 -0.038025 0.623930 -0.002771 -0.000011 11 H -0.000149 -0.000154 -0.002783 -0.002771 0.641692 -0.002789 12 H -0.000186 0.000011 0.005054 -0.000011 -0.002789 0.601629 13 H 0.000011 0.000013 -0.000013 -0.000211 -0.002796 -0.036268 14 H -0.000012 -0.000211 0.000011 0.000013 -0.000149 0.003953 15 H 0.005057 -0.000011 -0.000184 0.000011 -0.000149 -0.010953 16 H -0.002768 -0.002787 -0.000149 -0.000154 -0.000004 -0.000149 17 C 0.005598 -0.006103 -0.000010 0.000664 0.005839 -0.000004 18 C -0.000009 0.000657 0.005597 -0.006117 -0.042415 0.005561 19 H -0.000205 -0.000020 0.000012 0.000011 -0.000149 0.000011 20 H -0.000020 0.005337 0.000011 -0.000199 -0.000154 0.000013 21 H 0.000011 -0.000197 -0.000020 0.005342 -0.002780 -0.000210 22 H 0.000013 0.000011 -0.000205 -0.000019 -0.002765 -0.000013 13 14 15 16 17 18 1 C -0.000003 0.005562 -0.005936 -0.042379 -0.044714 -0.018174 2 C 0.005559 -0.000003 0.000650 0.005843 -0.018164 -0.044719 3 C -0.033941 0.002004 0.002019 -0.000238 -0.045028 0.389831 4 C 0.368783 -0.032367 -0.032307 0.005811 -0.017964 -0.044713 5 C -0.032370 0.368781 0.368946 -0.041313 -0.044715 -0.017951 6 C 0.002022 -0.033979 -0.033886 0.373428 0.389827 -0.045019 7 H 0.000011 -0.000012 0.005057 -0.002768 0.005598 -0.000009 8 H 0.000013 -0.000211 -0.000011 -0.002787 -0.006103 0.000657 9 H -0.000013 0.000011 -0.000184 -0.000149 -0.000010 0.005597 10 H -0.000211 0.000013 0.000011 -0.000154 0.000664 -0.006117 11 H -0.002796 -0.000149 -0.000149 -0.000004 0.005839 -0.042415 12 H -0.036268 0.003953 -0.010953 -0.000149 -0.000004 0.005561 13 H 0.602544 -0.010980 0.003945 -0.000149 0.000654 -0.005964 14 H -0.010980 0.602602 -0.036268 -0.002784 -0.005970 0.000659 15 H 0.003945 -0.036268 0.601591 -0.002801 0.005560 -0.000004 16 H -0.000149 -0.002784 -0.002801 0.641711 -0.042416 0.005839 17 C 0.000654 -0.005970 0.005560 -0.042416 5.066508 0.349786 18 C -0.005964 0.000659 -0.000004 0.005839 0.349786 5.066494 19 H -0.000185 0.005070 -0.000013 -0.002777 0.367595 -0.032214 20 H 0.000011 -0.000011 -0.000210 -0.002769 0.364119 -0.033082 21 H -0.000011 0.000011 0.000013 -0.000154 -0.033087 0.364121 22 H 0.005069 -0.000186 0.000011 -0.000150 -0.032210 0.367601 19 20 21 22 1 C 0.005594 -0.006091 0.000655 -0.000009 2 C -0.000010 0.000660 -0.006089 0.005596 3 C 0.001935 0.002006 -0.034046 -0.033167 4 C 0.000596 -0.000004 0.005609 -0.005723 5 C -0.005719 0.005611 -0.000004 0.000602 6 C -0.033135 -0.034078 0.002022 0.001918 7 H -0.000205 -0.000020 0.000011 0.000013 8 H -0.000020 0.005337 -0.000197 0.000011 9 H 0.000012 0.000011 -0.000020 -0.000205 10 H 0.000011 -0.000199 0.005342 -0.000019 11 H -0.000149 -0.000154 -0.002780 -0.002765 12 H 0.000011 0.000013 -0.000210 -0.000013 13 H -0.000185 0.000011 -0.000011 0.005069 14 H 0.005070 -0.000011 0.000011 -0.000186 15 H -0.000013 -0.000210 0.000013 0.000011 16 H -0.002777 -0.002769 -0.000154 -0.000150 17 C 0.367595 0.364119 -0.033087 -0.032210 18 C -0.032214 -0.033082 0.364121 0.367601 19 H 0.607217 -0.038138 0.004124 -0.011147 20 H -0.038138 0.624246 -0.011595 0.004131 21 H 0.004124 -0.011595 0.624202 -0.038135 22 H -0.011147 0.004131 -0.038135 0.607226 Mulliken atomic charges: 1 1 C -0.265815 2 C -0.265811 3 C -0.085144 4 C -0.268258 5 C -0.268251 6 C -0.085144 7 H 0.132345 8 H 0.120380 9 H 0.132339 10 H 0.120371 11 H 0.111319 12 H 0.134909 13 H 0.134282 14 H 0.134256 15 H 0.134920 16 H 0.111307 17 C -0.265763 18 C -0.265763 19 H 0.131545 20 H 0.120205 21 H 0.120219 22 H 0.131552 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013091 2 C -0.013101 3 C 0.026175 4 C 0.000933 5 C 0.000925 6 C 0.026163 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.014013 18 C -0.013992 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.102671 2 C 0.102671 3 C 0.113678 4 C 0.098906 5 C 0.098911 6 C 0.113677 7 H -0.054453 8 H -0.063549 9 H -0.054470 10 H -0.063542 11 H -0.078094 12 H -0.051297 13 H -0.051738 14 H -0.051752 15 H -0.051302 16 H -0.078105 17 C 0.102903 18 C 0.102893 19 H -0.055144 20 H -0.063869 21 H -0.063868 22 H -0.055128 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015331 2 C -0.015341 3 C 0.035584 4 C -0.004129 5 C -0.004142 6 C 0.035572 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.016110 18 C -0.016103 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 837.0189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3698 Tot= 0.3698 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.5836 YY= -51.3787 ZZ= -51.4452 XY= 0.0000 XZ= 0.0000 YZ= 0.0046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1144 YY= 0.0905 ZZ= 0.0240 XY= 0.0000 XZ= 0.0000 YZ= 0.0046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.4492 ZZZ= -0.9704 XYY= -0.0014 XXY= 0.0028 XXZ= 0.7217 XZZ= 0.0014 YZZ= 0.4440 YYZ= 3.6817 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -395.7900 YYYY= -377.0853 ZZZZ= -377.1208 XXXY= 0.0009 XXXZ= 0.0029 YYYX= 0.0124 YYYZ= 0.0620 ZZZX= -0.0023 ZZZY= -0.0589 XXYY= -129.5563 XXZZ= -129.7541 YYZZ= -126.2287 XXYZ= 0.0152 YYXZ= 0.0019 ZZXY= -0.0126 N-N= 4.110507832326D+02 E-N=-1.546116360504D+03 KE= 3.101410454790D+02 Exact polarizability: 77.050 0.000 76.892 0.000 -0.015 77.132 Approx polarizability: 105.270 0.000 107.779 -0.002 -0.024 108.168 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000590546 0.000173916 0.000062516 2 6 0.000591472 0.000183908 0.000075074 3 6 -0.000770746 -0.000161202 0.000316749 4 6 0.000440360 0.000047641 0.000275126 5 6 -0.000433456 0.000057564 0.000277785 6 6 0.000766739 -0.000158072 0.000319292 7 1 0.000175092 -0.000098507 0.000055538 8 1 0.000022209 0.000001837 -0.000357517 9 1 -0.000181507 -0.000097369 0.000054333 10 1 -0.000018664 -0.000001546 -0.000357108 11 1 -0.000049648 -0.000004339 -0.000018387 12 1 -0.000214121 -0.000170050 -0.000082435 13 1 -0.000191365 0.000186298 -0.000078230 14 1 0.000190778 0.000183250 -0.000081013 15 1 0.000217155 -0.000171142 -0.000080816 16 1 0.000048830 -0.000004225 -0.000018183 17 6 -0.000609183 -0.000186499 0.000106435 18 6 0.000606291 -0.000176699 0.000098045 19 1 0.000168682 0.000115830 0.000095838 20 1 0.000041958 0.000082991 -0.000381335 21 1 -0.000040522 0.000079057 -0.000379937 22 1 -0.000169809 0.000117360 0.000098230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000770746 RMS 0.000265489 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 6.6893865545D-06 Isotropic polarizability= 77.02 Bohr**3. 1 2 3 1 0.770477D+02 2 -0.779867D-04 0.770131D+02 3 -0.131482D-03 0.311302D-02 0.770056D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 3.7904100624D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 52 D= 5.8172730655D-04 Max difference in off-diagonal hyperpolarizabilities= 1.0879649635D-03 ZYY Final packed hyperpolarizability: K= 1 block: 1 1 0.519099D-04 K= 2 block: 1 2 1 0.225448D-01 2 -0.266653D-01 -0.956314D+01 K= 3 block: 1 2 3 1 0.364008D-01 2 -0.130764D-01 0.645432D+02 3 0.266607D-01 0.953437D+01 -0.645456D+02 Full mass-weighted force constant matrix: Low frequencies --- -10.4803 -0.0006 0.0002 0.0005 9.6496 26.3420 Low frequencies --- 54.3278 271.0617 280.2217 Diagonal vibrational polarizability: 0.7105279 0.7528299 0.7535229 Diagonal vibrational hyperpolarizability: -0.0008612 1.8897984 12.6910076 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 49.2553 271.0425 280.2122 Red. masses -- 1.7233 1.6597 1.6797 Frc consts -- 0.0025 0.0718 0.0777 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 0.0001 0.1405 0.1456 Depolar (P) -- 0.7499 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.10 -0.01 0.05 0.10 0.08 0.01 0.02 2 6 0.00 -0.05 -0.10 -0.01 -0.05 -0.10 0.08 -0.01 -0.02 3 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.01 4 6 0.00 0.10 0.01 -0.06 -0.08 0.00 -0.05 0.09 0.01 5 6 0.00 -0.10 -0.01 -0.06 0.08 0.00 -0.05 -0.09 -0.01 6 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 7 1 0.12 0.00 0.26 0.12 -0.04 0.34 0.11 0.00 0.05 8 1 -0.12 0.22 0.15 -0.15 0.30 0.17 0.06 0.07 0.03 9 1 0.12 0.00 -0.26 0.12 0.04 -0.34 0.11 0.00 -0.05 10 1 -0.12 -0.22 -0.15 -0.16 -0.30 -0.17 0.06 -0.07 -0.03 11 1 0.00 0.00 0.00 0.00 0.05 0.07 0.00 -0.07 0.05 12 1 -0.12 0.23 -0.10 0.03 -0.21 0.13 -0.16 0.23 -0.12 13 1 0.11 0.22 0.13 -0.16 -0.19 -0.13 0.05 0.22 0.16 14 1 0.11 -0.22 -0.13 -0.16 0.19 0.13 0.05 -0.22 -0.16 15 1 -0.12 -0.23 0.10 0.03 0.21 -0.13 -0.16 -0.23 0.12 16 1 0.00 0.00 0.00 0.00 -0.05 -0.07 0.00 0.07 -0.05 17 6 0.00 0.05 -0.09 0.07 -0.03 0.03 -0.03 -0.06 0.10 18 6 0.00 -0.05 0.09 0.07 0.03 -0.03 -0.03 0.06 -0.10 19 1 -0.11 0.03 -0.24 0.13 -0.01 0.12 0.11 0.00 0.34 20 1 0.12 0.21 -0.12 0.03 -0.13 0.05 -0.17 -0.30 0.14 21 1 0.12 -0.21 0.13 0.03 0.13 -0.05 -0.17 0.30 -0.14 22 1 -0.11 -0.03 0.24 0.13 0.01 -0.12 0.11 0.00 -0.34 4 5 6 A A A Frequencies -- 372.6829 376.9331 508.7119 Red. masses -- 2.1800 2.2077 3.5962 Frc consts -- 0.1784 0.1848 0.5483 IR Inten -- 0.0376 0.0442 0.0000 Raman Activ -- 0.1651 0.1798 1.4038 Depolar (P) -- 0.7499 0.7499 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.13 -0.01 -0.10 0.03 -0.05 0.03 -0.04 2 6 0.00 0.05 0.13 0.01 -0.10 0.03 -0.05 -0.03 0.04 3 6 0.00 -0.05 -0.08 0.00 -0.08 0.05 0.00 0.04 0.17 4 6 0.00 0.09 -0.08 0.00 0.11 0.07 0.17 0.00 0.16 5 6 0.00 0.09 -0.08 0.00 0.11 0.07 0.17 0.00 -0.16 6 6 0.00 -0.05 -0.08 0.00 -0.08 0.05 0.00 -0.04 -0.17 7 1 0.01 -0.09 0.36 0.00 -0.07 -0.01 -0.02 -0.10 0.19 8 1 -0.01 0.32 0.15 0.01 -0.14 0.02 -0.04 0.31 -0.02 9 1 -0.01 -0.09 0.36 0.00 -0.08 -0.01 -0.02 0.10 -0.19 10 1 0.01 0.32 0.15 -0.01 -0.14 0.02 -0.04 -0.31 0.02 11 1 0.00 -0.07 -0.09 0.00 -0.09 0.07 0.00 -0.02 -0.07 12 1 -0.01 0.18 -0.21 0.00 0.23 -0.11 0.11 -0.03 0.25 13 1 0.00 0.17 0.08 0.01 0.21 0.25 0.11 -0.05 0.13 14 1 0.00 0.17 0.08 -0.01 0.21 0.25 0.11 0.05 -0.13 15 1 0.01 0.19 -0.21 0.00 0.23 -0.11 0.11 0.04 -0.25 16 1 0.00 -0.07 -0.09 0.00 -0.09 0.07 0.00 0.01 0.07 17 6 0.01 -0.11 -0.01 0.00 0.04 -0.13 -0.13 -0.09 -0.07 18 6 -0.01 -0.11 -0.01 0.00 0.04 -0.13 -0.13 0.09 0.07 19 1 0.00 -0.06 0.09 0.00 -0.07 -0.36 -0.07 -0.03 0.10 20 1 0.00 -0.21 -0.01 0.00 0.29 -0.12 -0.09 -0.31 -0.09 21 1 0.00 -0.21 -0.01 0.00 0.29 -0.12 -0.09 0.30 0.09 22 1 0.00 -0.06 0.09 0.00 -0.07 -0.36 -0.07 0.03 -0.10 7 8 9 A A A Frequencies -- 510.5234 639.0286 794.2168 Red. masses -- 3.5509 6.7579 4.7372 Frc consts -- 0.5453 1.6259 1.7605 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 1.4055 1.5990 24.2190 Depolar (P) -- 0.7500 0.1613 0.0014 Depolar (U) -- 0.8571 0.2779 0.0029 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.14 0.07 -0.05 -0.20 0.10 -0.11 0.13 -0.06 2 6 0.17 0.14 -0.07 0.05 -0.20 0.10 0.11 0.13 -0.06 3 6 0.00 0.17 -0.04 0.33 0.00 0.00 0.27 0.00 0.00 4 6 -0.04 0.02 -0.04 0.05 0.01 -0.22 0.11 -0.01 0.15 5 6 -0.04 -0.02 0.04 -0.05 0.01 -0.22 -0.11 -0.01 0.15 6 6 0.00 -0.17 0.04 -0.33 0.00 0.00 -0.27 0.00 0.00 7 1 0.11 -0.21 0.13 0.08 -0.11 0.05 -0.06 0.18 -0.10 8 1 0.11 -0.09 0.10 0.08 -0.10 0.06 -0.04 0.17 -0.09 9 1 0.11 0.21 -0.13 -0.08 -0.11 0.05 0.06 0.18 -0.10 10 1 0.11 0.09 -0.09 -0.08 -0.10 0.06 0.04 0.17 -0.09 11 1 0.00 -0.07 0.01 0.33 0.00 0.00 0.28 0.00 0.00 12 1 -0.01 -0.14 0.18 -0.08 0.00 -0.12 0.04 -0.01 0.19 13 1 -0.04 -0.11 -0.29 -0.08 0.01 -0.12 0.05 0.00 0.21 14 1 -0.04 0.11 0.29 0.08 0.01 -0.12 -0.05 0.00 0.20 15 1 -0.01 0.14 -0.17 0.08 0.00 -0.12 -0.04 -0.01 0.19 16 1 0.00 0.07 -0.01 -0.33 0.00 0.00 -0.28 0.00 0.00 17 6 -0.12 -0.10 -0.05 -0.05 0.19 0.12 -0.11 -0.12 -0.08 18 6 -0.12 0.10 0.05 0.05 0.19 0.12 0.11 -0.12 -0.08 19 1 -0.09 -0.21 -0.24 0.09 0.10 0.06 -0.04 -0.16 -0.10 20 1 -0.07 0.08 -0.07 0.08 0.10 0.07 -0.05 -0.18 -0.11 21 1 -0.07 -0.08 0.07 -0.09 0.10 0.07 0.05 -0.18 -0.11 22 1 -0.09 0.21 0.24 -0.08 0.10 0.06 0.04 -0.16 -0.10 10 11 12 A A A Frequencies -- 803.2089 803.6647 832.8210 Red. masses -- 1.1862 2.5534 1.4946 Frc consts -- 0.4509 0.9717 0.6108 IR Inten -- 0.0093 0.2146 0.7630 Raman Activ -- 0.0201 0.0003 2.6245 Depolar (P) -- 0.3220 0.4426 0.7498 Depolar (U) -- 0.4871 0.6137 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.06 -0.03 -0.11 0.05 0.00 0.04 0.07 2 6 0.00 -0.03 -0.05 -0.03 0.10 -0.06 0.00 0.04 0.07 3 6 -0.01 0.00 0.00 0.16 0.00 0.00 0.00 0.02 0.03 4 6 0.00 0.05 0.00 -0.03 0.00 0.12 -0.03 0.05 -0.06 5 6 0.00 0.05 0.02 -0.03 0.01 -0.12 0.03 0.05 -0.06 6 6 -0.01 0.00 0.00 0.15 0.00 0.00 0.00 0.02 0.03 7 1 0.20 -0.10 0.21 -0.12 -0.20 0.13 -0.25 0.12 -0.24 8 1 -0.18 0.27 0.03 -0.18 -0.14 0.10 0.25 -0.26 -0.04 9 1 -0.17 -0.12 0.23 -0.18 0.17 -0.06 0.25 0.12 -0.24 10 1 0.20 0.24 0.05 -0.12 0.23 -0.09 -0.25 -0.26 -0.04 11 1 -0.01 0.00 0.00 0.15 0.00 0.00 0.00 0.03 0.06 12 1 0.17 -0.14 0.16 -0.12 -0.03 0.24 0.09 -0.10 0.08 13 1 -0.14 -0.12 -0.20 -0.18 -0.03 0.18 -0.19 -0.08 -0.18 14 1 0.16 -0.12 -0.16 -0.12 -0.01 -0.24 0.19 -0.08 -0.18 15 1 -0.15 -0.14 0.19 -0.18 -0.01 -0.18 -0.09 -0.10 0.08 16 1 -0.01 0.00 0.00 0.15 0.00 0.00 0.00 0.03 0.06 17 6 0.00 -0.03 0.04 -0.03 0.10 0.07 -0.03 -0.08 0.01 18 6 0.00 -0.02 0.05 -0.03 -0.11 -0.06 0.03 -0.08 0.01 19 1 -0.15 -0.09 -0.22 -0.18 0.16 0.08 -0.20 -0.10 -0.18 20 1 0.17 0.21 -0.02 -0.12 0.21 0.11 0.10 0.13 -0.04 21 1 -0.15 0.24 0.00 -0.18 -0.14 -0.12 -0.10 0.13 -0.04 22 1 0.17 -0.07 -0.20 -0.12 -0.19 -0.15 0.20 -0.10 -0.18 13 14 15 A A A Frequencies -- 836.9613 881.0495 881.3082 Red. masses -- 1.5191 2.1623 2.2070 Frc consts -- 0.6270 0.9889 1.0100 IR Inten -- 0.6721 1.3182 1.2774 Raman Activ -- 2.7048 0.5443 0.5884 Depolar (P) -- 0.7500 0.7491 0.7498 Depolar (U) -- 0.8571 0.8566 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 0.04 0.14 -0.04 0.04 -0.07 0.04 0.01 2 6 -0.04 -0.07 0.04 -0.14 -0.04 0.04 0.07 0.04 0.01 3 6 0.00 0.04 -0.02 0.00 0.05 -0.08 0.00 -0.08 -0.05 4 6 0.02 0.07 0.04 0.13 -0.02 0.05 0.08 0.03 0.04 5 6 -0.02 0.07 0.04 -0.13 -0.02 0.05 -0.08 0.03 0.04 6 6 0.00 0.04 -0.02 0.00 0.05 -0.08 0.00 -0.08 -0.05 7 1 0.06 -0.05 0.02 0.06 -0.03 -0.04 -0.25 0.03 -0.09 8 1 0.07 -0.05 0.03 0.24 -0.06 0.00 0.09 -0.06 -0.06 9 1 -0.06 -0.05 0.02 -0.06 -0.03 -0.04 0.25 0.02 -0.09 10 1 -0.07 -0.05 0.03 -0.23 -0.06 0.00 -0.09 -0.06 -0.06 11 1 0.00 0.07 -0.04 0.00 0.25 -0.37 0.00 -0.37 -0.26 12 1 0.26 -0.16 0.22 0.03 0.06 0.00 0.26 -0.08 0.07 13 1 -0.20 -0.14 -0.19 0.25 0.04 0.07 -0.08 -0.09 -0.04 14 1 0.20 -0.14 -0.19 -0.25 0.04 0.07 0.08 -0.09 -0.04 15 1 -0.26 -0.16 0.22 -0.03 0.06 0.00 -0.26 -0.08 0.07 16 1 0.00 0.07 -0.04 0.00 0.25 -0.37 0.00 -0.37 -0.26 17 6 -0.02 0.00 -0.08 0.00 -0.02 0.03 0.16 0.05 0.04 18 6 0.02 0.00 -0.08 0.00 -0.02 0.03 -0.16 0.05 0.04 19 1 0.19 0.06 0.21 -0.21 0.00 -0.12 0.16 0.04 0.01 20 1 -0.25 -0.27 0.00 0.20 0.11 -0.05 0.18 0.03 0.03 21 1 0.25 -0.27 0.00 -0.20 0.11 -0.05 -0.18 0.03 0.03 22 1 -0.19 0.06 0.21 0.21 0.00 -0.12 -0.16 0.04 0.01 16 17 18 A A A Frequencies -- 935.6481 970.4746 971.5237 Red. masses -- 1.4479 2.0089 2.0090 Frc consts -- 0.7468 1.1147 1.1172 IR Inten -- 0.0000 0.0005 0.0005 Raman Activ -- 0.0001 0.8641 0.8926 Depolar (P) -- 0.6150 0.7500 0.7500 Depolar (U) -- 0.7616 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.07 0.00 0.02 0.08 0.01 0.12 -0.05 2 6 0.00 -0.04 -0.07 0.00 -0.02 -0.08 0.01 -0.12 0.05 3 6 0.00 0.00 0.00 0.00 -0.06 -0.09 -0.01 0.09 -0.06 4 6 0.00 0.08 0.00 -0.01 -0.05 0.10 -0.01 0.06 0.08 5 6 0.00 -0.08 0.00 -0.01 0.05 -0.10 -0.01 -0.06 -0.08 6 6 0.00 0.00 0.00 -0.01 0.06 0.09 -0.01 -0.09 0.06 7 1 -0.01 0.20 -0.20 0.01 0.15 -0.14 0.13 0.20 -0.10 8 1 0.01 -0.28 0.05 -0.04 -0.26 0.07 0.12 0.13 -0.09 9 1 -0.01 -0.20 0.20 0.01 -0.15 0.14 0.13 -0.20 0.10 10 1 0.01 0.28 -0.05 -0.04 0.26 -0.07 0.12 -0.13 0.09 11 1 0.00 0.00 0.00 0.00 -0.20 -0.28 -0.01 0.28 -0.20 12 1 0.01 -0.10 0.26 -0.08 0.04 0.01 -0.10 -0.05 0.31 13 1 -0.01 -0.07 -0.27 -0.11 0.01 0.30 -0.05 -0.05 -0.07 14 1 -0.01 0.07 0.27 -0.11 -0.01 -0.30 -0.05 0.05 0.07 15 1 0.01 0.10 -0.26 -0.08 -0.04 -0.01 -0.10 0.05 -0.31 16 1 0.00 0.00 0.00 -0.01 0.20 0.28 -0.01 -0.28 0.20 17 6 0.00 0.04 -0.07 0.01 -0.11 -0.04 0.00 0.01 0.08 18 6 0.00 -0.04 0.07 0.01 0.11 0.04 0.00 -0.01 -0.08 19 1 0.01 0.18 0.22 0.13 -0.22 -0.15 -0.02 -0.09 -0.12 20 1 -0.01 -0.27 -0.08 0.11 -0.06 -0.07 -0.07 0.27 0.12 21 1 -0.01 0.27 0.08 0.11 0.06 0.07 -0.07 -0.27 -0.12 22 1 0.01 -0.18 -0.22 0.13 0.22 0.15 -0.02 0.09 0.12 19 20 21 A A A Frequencies -- 997.9578 1040.7565 1073.4176 Red. masses -- 5.8108 2.1809 2.4481 Frc consts -- 3.4097 1.3918 1.6620 IR Inten -- 0.7186 0.0000 0.0175 Raman Activ -- 0.0008 17.5906 8.4317 Depolar (P) -- 0.7500 0.5849 0.7499 Depolar (U) -- 0.8571 0.7381 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 -0.08 0.12 0.02 -0.01 -0.08 -0.05 0.03 2 6 -0.09 -0.16 0.08 -0.12 0.02 -0.01 0.08 -0.05 0.03 3 6 0.32 0.00 -0.01 0.08 0.00 0.00 0.00 0.13 0.07 4 6 -0.09 0.01 -0.16 -0.12 0.00 0.02 0.06 0.01 -0.04 5 6 -0.09 -0.01 0.16 0.12 0.00 0.02 -0.06 0.01 -0.04 6 6 0.32 0.00 0.01 -0.08 0.00 0.00 0.00 0.13 0.07 7 1 -0.13 0.12 -0.04 0.24 0.11 -0.07 0.14 0.07 0.01 8 1 -0.13 0.08 -0.07 0.24 0.12 -0.04 -0.32 -0.17 0.12 9 1 -0.13 -0.12 0.04 -0.24 0.11 -0.07 -0.14 0.07 0.01 10 1 -0.13 -0.07 0.07 -0.24 0.12 -0.04 0.32 -0.17 0.12 11 1 0.32 0.00 -0.02 0.07 0.00 0.00 0.00 0.06 0.02 12 1 -0.14 -0.02 -0.09 -0.24 -0.02 0.13 -0.20 0.03 0.10 13 1 -0.14 0.03 -0.09 -0.23 0.01 0.12 0.32 0.04 -0.19 14 1 -0.14 -0.03 0.09 0.23 0.01 0.12 -0.32 0.04 -0.19 15 1 -0.14 0.02 0.09 0.24 -0.02 0.13 0.20 0.04 0.10 16 1 0.32 0.00 0.02 -0.07 0.00 0.00 0.00 0.06 0.02 17 6 -0.09 -0.15 -0.09 0.13 -0.02 -0.01 0.14 -0.08 -0.05 18 6 -0.09 0.15 0.09 -0.13 -0.02 -0.01 -0.14 -0.08 -0.05 19 1 -0.13 -0.12 -0.05 0.25 -0.10 -0.08 0.11 -0.07 -0.06 20 1 -0.13 -0.07 -0.08 0.24 -0.11 -0.06 0.17 -0.11 -0.07 21 1 -0.13 0.07 0.08 -0.24 -0.11 -0.06 -0.17 -0.11 -0.07 22 1 -0.13 0.12 0.05 -0.25 -0.10 -0.08 -0.11 -0.07 -0.06 22 23 24 A A A Frequencies -- 1074.0276 1126.7592 1127.9053 Red. masses -- 2.4533 1.6377 1.6354 Frc consts -- 1.6674 1.2251 1.2258 IR Inten -- 0.0209 0.0000 0.0000 Raman Activ -- 8.4614 6.4474 6.3879 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.07 -0.03 0.00 0.05 0.10 -0.02 0.01 0.00 2 6 -0.11 0.07 -0.03 0.00 -0.05 -0.10 -0.02 -0.01 0.00 3 6 0.00 -0.07 0.13 0.00 0.04 0.07 0.00 -0.07 0.05 4 6 0.13 0.00 -0.09 0.02 -0.07 0.01 0.01 0.10 0.01 5 6 -0.13 0.00 -0.09 0.02 0.07 -0.01 0.01 -0.10 -0.01 6 6 0.00 -0.07 0.13 0.00 -0.04 -0.07 0.00 0.07 -0.05 7 1 0.28 0.17 -0.07 -0.09 0.18 -0.17 -0.12 -0.04 0.01 8 1 -0.05 0.01 0.03 0.11 -0.24 0.04 -0.11 -0.07 0.03 9 1 -0.28 0.17 -0.07 -0.09 -0.18 0.17 -0.12 0.04 -0.01 10 1 0.05 0.01 0.03 0.11 0.24 -0.04 -0.11 0.07 -0.03 11 1 0.00 -0.02 0.05 0.00 0.24 0.39 0.00 -0.38 0.24 12 1 0.25 0.00 -0.17 0.04 0.05 -0.18 0.15 -0.07 0.16 13 1 0.02 -0.02 -0.04 0.15 0.04 0.09 -0.01 -0.05 -0.23 14 1 -0.02 -0.02 -0.04 0.15 -0.04 -0.09 -0.01 0.05 0.23 15 1 -0.25 0.00 -0.17 0.04 -0.05 0.18 0.15 0.07 -0.16 16 1 0.00 -0.02 0.05 0.00 -0.24 -0.39 0.00 0.38 -0.24 17 6 0.02 -0.01 0.00 -0.02 -0.04 0.04 0.01 -0.05 0.09 18 6 -0.02 -0.01 0.00 -0.02 0.04 -0.04 0.01 0.05 -0.09 19 1 0.30 -0.17 -0.07 -0.15 -0.03 -0.05 -0.04 -0.16 -0.18 20 1 -0.27 0.11 0.12 -0.07 0.15 0.06 0.14 0.19 0.05 21 1 0.27 0.11 0.12 -0.07 -0.15 -0.06 0.14 -0.20 -0.05 22 1 -0.30 -0.17 -0.07 -0.15 0.03 0.05 -0.04 0.16 0.18 25 26 27 A A A Frequencies -- 1148.7289 1175.4126 1176.5573 Red. masses -- 1.0263 1.0262 1.0259 Frc consts -- 0.7979 0.8353 0.8367 IR Inten -- 0.0001 0.0091 0.0086 Raman Activ -- 0.0003 0.4845 0.4759 Depolar (P) -- 0.5165 0.7500 0.7500 Depolar (U) -- 0.6812 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.02 -0.01 2 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.02 -0.01 3 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 4 6 0.00 0.02 0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.01 5 6 0.00 0.02 0.00 -0.01 -0.01 0.01 0.01 -0.01 -0.01 6 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 7 1 -0.22 -0.16 0.08 -0.15 -0.10 0.05 -0.21 -0.11 0.06 8 1 0.23 0.16 -0.09 0.09 0.06 -0.04 -0.24 -0.14 0.07 9 1 0.22 -0.16 0.08 0.15 -0.10 0.05 0.21 -0.11 0.06 10 1 -0.23 0.16 -0.09 -0.09 0.06 -0.04 0.24 -0.14 0.07 11 1 0.00 0.00 0.00 0.00 0.26 0.38 0.00 0.38 -0.26 12 1 -0.23 0.00 0.18 0.25 0.01 -0.17 -0.04 -0.01 0.02 13 1 0.23 0.02 -0.18 0.11 0.00 -0.06 -0.23 -0.01 0.16 14 1 -0.23 0.02 -0.18 -0.11 0.00 -0.06 0.23 -0.01 0.16 15 1 0.23 0.00 0.18 -0.25 0.01 -0.17 0.05 -0.01 0.02 16 1 0.00 0.00 0.00 0.00 0.26 0.38 0.00 0.38 -0.26 17 6 0.00 -0.01 0.01 0.01 0.02 0.01 0.00 0.00 0.01 18 6 0.00 -0.01 0.01 -0.01 0.02 0.01 0.00 0.00 0.01 19 1 0.22 -0.15 -0.09 0.17 -0.08 -0.06 0.20 -0.12 -0.07 20 1 -0.23 0.15 0.10 0.25 -0.14 -0.09 -0.02 0.02 0.02 21 1 0.23 0.15 0.10 -0.25 -0.14 -0.09 0.02 0.02 0.02 22 1 -0.22 -0.15 -0.09 -0.17 -0.08 -0.06 -0.20 -0.12 -0.07 28 29 30 A A A Frequencies -- 1271.0815 1272.1431 1275.7795 Red. masses -- 1.1935 1.1881 1.1324 Frc consts -- 1.1361 1.1328 1.0860 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 23.5867 22.5421 0.9503 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.05 0.00 -0.04 -0.01 0.00 -0.01 -0.03 2 6 0.00 0.01 0.05 0.00 0.04 0.01 0.00 0.01 0.03 3 6 0.00 0.00 -0.04 0.00 -0.04 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.04 0.00 0.05 0.00 0.00 -0.05 0.00 5 6 0.00 0.00 -0.04 0.00 -0.05 0.00 0.00 0.05 0.00 6 6 0.00 0.00 0.04 0.00 0.04 0.00 0.00 -0.01 0.00 7 1 0.28 0.09 -0.01 0.24 0.07 -0.02 0.22 0.08 -0.02 8 1 -0.34 -0.07 0.07 -0.12 -0.03 0.04 -0.25 -0.07 0.05 9 1 0.28 -0.09 0.01 0.25 -0.07 0.02 0.22 -0.08 0.02 10 1 -0.34 0.07 -0.07 -0.12 0.03 -0.04 -0.25 0.07 -0.05 11 1 0.00 0.02 0.35 0.00 0.34 -0.02 0.00 -0.07 0.00 12 1 0.09 0.00 -0.02 0.26 -0.02 -0.08 -0.33 0.02 0.11 13 1 0.05 0.00 -0.01 -0.27 -0.03 0.08 0.33 0.03 -0.10 14 1 0.05 0.00 0.01 -0.27 0.03 -0.08 0.33 -0.03 0.10 15 1 0.09 0.00 0.02 0.26 0.02 0.08 -0.33 -0.02 -0.11 16 1 0.00 -0.02 -0.35 0.00 -0.34 0.02 0.00 0.07 0.00 17 6 0.00 0.01 -0.05 0.00 -0.05 0.02 0.00 -0.01 0.04 18 6 0.00 -0.01 0.05 0.00 0.05 -0.02 0.00 0.01 -0.04 19 1 0.21 -0.07 -0.01 -0.30 0.08 0.03 -0.22 0.07 0.03 20 1 -0.30 0.06 0.06 0.19 -0.04 -0.05 0.25 -0.06 -0.06 21 1 -0.30 -0.06 -0.06 0.19 0.04 0.05 0.25 0.06 0.06 22 1 0.22 0.07 0.01 -0.30 -0.08 -0.03 -0.22 -0.07 -0.03 31 32 33 A A A Frequencies -- 1313.4605 1314.1988 1353.7027 Red. masses -- 1.5370 1.5381 1.3670 Frc consts -- 1.5623 1.5651 1.4759 IR Inten -- 2.6912 2.7064 0.0001 Raman Activ -- 4.8952 4.8727 0.4103 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.01 -0.02 0.01 0.05 0.06 0.05 -0.02 2 6 -0.07 0.04 -0.01 0.02 0.01 0.05 0.06 -0.05 0.02 3 6 0.00 -0.10 0.02 0.00 -0.02 -0.10 0.00 -0.01 0.00 4 6 0.02 0.05 -0.01 -0.07 0.01 0.04 0.01 0.00 -0.01 5 6 -0.02 0.05 -0.01 0.07 0.01 0.04 0.01 0.00 0.01 6 6 0.00 -0.10 0.02 0.00 -0.02 -0.10 0.00 0.01 0.00 7 1 -0.09 -0.05 0.02 0.26 0.25 -0.14 -0.23 -0.14 0.09 8 1 -0.22 -0.18 0.09 -0.16 -0.18 0.08 -0.23 -0.17 0.07 9 1 0.09 -0.05 0.02 -0.26 0.24 -0.14 -0.23 0.14 -0.09 10 1 0.22 -0.18 0.09 0.16 -0.18 0.08 -0.23 0.17 -0.07 11 1 0.00 -0.06 0.01 0.00 -0.01 -0.05 0.00 0.26 0.06 12 1 -0.25 -0.02 0.28 0.11 0.00 -0.07 -0.02 0.00 0.01 13 1 0.18 0.00 -0.22 0.21 0.00 -0.18 -0.06 0.00 0.05 14 1 -0.18 0.00 -0.22 -0.21 0.00 -0.18 -0.06 0.00 -0.05 15 1 0.25 -0.02 0.28 -0.11 0.00 -0.07 -0.02 0.00 -0.01 16 1 0.00 -0.05 0.01 0.00 -0.02 -0.05 0.00 -0.26 -0.06 17 6 -0.05 0.05 -0.01 -0.05 0.01 0.05 -0.07 0.06 0.03 18 6 0.05 0.05 -0.01 0.05 0.01 0.05 -0.07 -0.06 -0.03 19 1 -0.03 0.06 0.04 0.28 -0.23 -0.16 0.27 -0.16 -0.12 20 1 0.27 -0.23 -0.14 -0.05 0.08 0.05 0.28 -0.19 -0.10 21 1 -0.27 -0.23 -0.14 0.05 0.08 0.05 0.28 0.19 0.10 22 1 0.03 0.06 0.05 -0.28 -0.23 -0.16 0.27 0.16 0.12 34 35 36 A A A Frequencies -- 1354.6628 1367.9527 1368.0251 Red. masses -- 1.3545 1.6200 1.6058 Frc consts -- 1.4645 1.7862 1.7707 IR Inten -- 0.0003 0.0000 0.0004 Raman Activ -- 0.4484 0.5567 0.4972 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.02 0.00 0.02 0.00 0.00 0.05 -0.03 2 6 -0.05 0.04 -0.02 0.00 -0.02 0.00 0.00 -0.05 0.03 3 6 0.00 0.00 -0.02 0.00 0.10 0.11 0.00 0.11 -0.10 4 6 0.07 0.00 -0.07 0.00 0.00 -0.05 0.00 -0.01 0.04 5 6 0.07 0.00 0.07 0.00 0.00 0.05 0.00 0.01 -0.04 6 6 0.00 0.00 0.02 0.00 -0.10 -0.11 0.00 -0.11 0.10 7 1 0.19 0.13 -0.08 0.22 0.16 -0.09 -0.10 -0.03 0.04 8 1 0.18 0.12 -0.05 -0.23 -0.16 0.07 0.03 0.03 -0.04 9 1 0.19 -0.13 0.08 0.22 -0.16 0.09 -0.10 0.04 -0.04 10 1 0.18 -0.12 0.05 -0.23 0.16 -0.07 0.03 -0.03 0.04 11 1 0.00 -0.04 0.29 0.00 -0.30 -0.31 0.00 -0.33 0.30 12 1 -0.29 -0.03 0.22 0.12 0.00 -0.12 0.20 0.03 -0.14 13 1 -0.28 0.00 0.21 -0.21 0.02 0.15 -0.13 -0.02 0.12 14 1 -0.28 0.00 -0.21 -0.21 -0.02 -0.15 -0.13 0.02 -0.12 15 1 -0.29 0.03 -0.22 0.12 0.00 0.12 0.20 -0.03 0.14 16 1 0.00 0.04 -0.28 0.00 0.30 0.31 0.00 0.33 -0.30 17 6 -0.03 0.02 0.02 0.00 0.05 0.03 0.00 0.02 0.00 18 6 -0.03 -0.02 -0.02 0.00 -0.05 -0.03 0.00 -0.02 0.00 19 1 0.12 -0.08 -0.06 0.11 -0.04 -0.05 -0.22 0.15 0.10 20 1 0.10 -0.06 -0.03 -0.01 0.02 0.04 0.23 -0.16 -0.08 21 1 0.10 0.06 0.03 -0.01 -0.02 -0.04 0.23 0.16 0.08 22 1 0.12 0.08 0.06 0.11 0.04 0.05 -0.22 -0.15 -0.10 37 38 39 A A A Frequencies -- 1379.8737 1395.6392 1403.9678 Red. masses -- 1.5999 1.4896 1.4103 Frc consts -- 1.7948 1.7095 1.6379 IR Inten -- 0.0016 3.1505 0.7058 Raman Activ -- 5.3082 0.0008 2.4283 Depolar (P) -- 0.7443 0.7500 0.7500 Depolar (U) -- 0.8534 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.01 0.06 0.05 -0.02 -0.02 0.01 0.02 2 6 -0.08 0.03 -0.01 0.06 -0.05 0.02 0.02 0.01 0.02 3 6 0.08 0.00 0.00 -0.05 0.00 0.00 0.00 -0.07 -0.08 4 6 -0.08 0.00 0.03 0.06 0.00 -0.05 0.05 0.01 -0.01 5 6 0.08 0.00 0.03 0.06 0.00 0.05 -0.05 0.01 -0.01 6 6 -0.08 0.00 0.00 -0.05 0.00 0.00 0.00 -0.07 -0.08 7 1 -0.22 -0.15 0.06 -0.24 -0.13 0.07 0.12 0.13 -0.08 8 1 -0.23 -0.14 0.09 -0.24 -0.13 0.07 -0.03 -0.04 0.01 9 1 0.22 -0.15 0.06 -0.24 0.13 -0.07 -0.12 0.13 -0.08 10 1 0.23 -0.14 0.09 -0.23 0.13 -0.07 0.03 -0.04 0.01 11 1 0.08 0.00 0.01 -0.06 0.00 0.00 0.00 0.34 0.36 12 1 0.22 -0.01 -0.16 -0.24 0.00 0.15 -0.17 -0.03 0.21 13 1 0.23 0.02 -0.16 -0.25 -0.01 0.15 -0.05 0.00 0.07 14 1 -0.22 0.02 -0.16 -0.25 0.01 -0.16 0.05 0.00 0.07 15 1 -0.22 -0.01 -0.16 -0.24 0.00 -0.15 0.17 -0.03 0.21 16 1 -0.08 0.00 0.01 -0.06 0.00 0.00 0.00 0.34 0.36 17 6 0.08 -0.02 -0.01 0.06 -0.04 -0.03 0.06 -0.01 0.00 18 6 -0.08 -0.02 -0.01 0.06 0.04 0.03 -0.06 -0.01 0.00 19 1 -0.22 0.15 0.08 -0.24 0.13 0.08 -0.13 0.13 0.10 20 1 -0.23 0.13 0.10 -0.23 0.12 0.08 -0.16 0.19 0.10 21 1 0.23 0.13 0.10 -0.23 -0.12 -0.08 0.16 0.19 0.10 22 1 0.22 0.15 0.08 -0.24 -0.13 -0.08 0.13 0.13 0.10 40 41 42 A A A Frequencies -- 1404.6871 1511.7362 1513.4841 Red. masses -- 1.4072 1.0759 1.0760 Frc consts -- 1.6359 1.4487 1.4521 IR Inten -- 0.6838 0.0108 0.0000 Raman Activ -- 2.4575 22.2023 22.4608 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.00 -0.03 0.03 -0.02 0.00 0.00 0.00 2 6 0.06 -0.01 0.00 -0.03 -0.03 0.02 0.00 0.00 0.00 3 6 0.00 -0.08 0.07 0.00 -0.01 0.00 0.00 0.00 -0.01 4 6 -0.05 0.01 0.01 0.01 0.00 0.01 -0.03 0.00 -0.03 5 6 0.05 0.01 0.01 0.01 0.00 -0.01 -0.03 0.00 0.03 6 6 0.00 -0.08 0.07 0.00 0.01 0.00 0.00 0.00 0.01 7 1 0.13 0.14 -0.09 0.22 -0.12 0.37 -0.02 0.00 -0.01 8 1 0.17 0.20 -0.08 0.21 -0.36 -0.12 0.01 0.01 0.00 9 1 -0.13 0.14 -0.09 0.22 0.12 -0.37 -0.02 0.00 0.01 10 1 -0.17 0.20 -0.08 0.21 0.36 0.12 0.01 -0.01 0.00 11 1 0.00 0.36 -0.34 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.06 0.01 -0.07 -0.09 0.10 -0.08 0.17 -0.24 0.21 13 1 0.17 -0.01 -0.21 -0.07 -0.09 -0.10 0.18 0.21 0.23 14 1 -0.17 -0.01 -0.21 -0.07 0.09 0.10 0.18 -0.21 -0.23 15 1 -0.06 0.01 -0.07 -0.09 -0.10 0.08 0.17 0.24 -0.21 16 1 0.00 0.36 -0.34 0.00 -0.01 0.00 0.00 0.00 -0.01 17 6 0.02 0.01 -0.02 0.01 0.01 0.01 0.03 0.02 0.01 18 6 -0.02 0.01 -0.02 0.01 -0.01 -0.01 0.03 -0.02 -0.01 19 1 -0.11 0.11 0.09 -0.08 -0.03 -0.15 -0.18 -0.06 -0.29 20 1 0.04 -0.04 -0.02 -0.10 -0.14 0.04 -0.16 -0.30 0.06 21 1 -0.04 -0.04 -0.02 -0.10 0.15 -0.04 -0.16 0.30 -0.06 22 1 0.11 0.11 0.09 -0.08 0.04 0.15 -0.18 0.06 0.29 43 44 45 A A A Frequencies -- 1527.3697 1531.0069 1533.4643 Red. masses -- 1.0802 1.0968 1.0976 Frc consts -- 1.4847 1.5147 1.5208 IR Inten -- 0.6781 5.2109 5.2983 Raman Activ -- 0.3565 12.4719 12.4836 Depolar (P) -- 0.7500 0.7434 0.7499 Depolar (U) -- 0.8571 0.8528 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.03 0.04 -0.02 0.00 0.00 0.00 2 6 0.01 0.02 -0.01 0.03 0.04 -0.02 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 4 6 0.02 0.00 0.03 -0.01 0.00 -0.02 -0.03 0.00 -0.04 5 6 0.02 0.00 -0.03 0.01 0.00 -0.02 0.03 0.00 -0.04 6 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 7 1 -0.10 0.07 -0.20 0.22 -0.11 0.37 0.00 0.00 0.00 8 1 -0.10 0.20 0.06 0.22 -0.35 -0.13 0.00 0.01 0.00 9 1 -0.10 -0.07 0.20 -0.22 -0.11 0.37 0.00 0.00 0.00 10 1 -0.10 -0.20 -0.06 -0.22 -0.35 -0.13 0.00 0.01 0.00 11 1 0.01 0.00 0.00 0.00 0.04 -0.02 0.00 -0.02 -0.04 12 1 -0.14 0.20 -0.19 0.09 -0.11 0.10 0.18 -0.23 0.20 13 1 -0.13 -0.18 -0.21 0.09 0.10 0.10 0.18 0.21 0.22 14 1 -0.14 0.18 0.21 -0.09 0.10 0.10 -0.18 0.21 0.22 15 1 -0.14 -0.20 0.19 -0.09 -0.11 0.10 -0.18 -0.23 0.20 16 1 0.01 0.00 0.00 0.00 0.04 -0.02 0.00 -0.02 -0.04 17 6 0.02 0.02 0.02 0.01 0.01 0.01 -0.03 -0.03 -0.02 18 6 0.02 -0.02 -0.02 -0.01 0.01 0.01 0.03 -0.03 -0.02 19 1 -0.14 -0.06 -0.27 -0.09 -0.02 -0.14 0.17 0.06 0.30 20 1 -0.14 -0.27 0.06 -0.08 -0.14 0.03 0.18 0.29 -0.07 21 1 -0.14 0.28 -0.06 0.08 -0.14 0.03 -0.18 0.29 -0.07 22 1 -0.14 0.06 0.28 0.09 -0.02 -0.14 -0.17 0.06 0.30 46 47 48 A A A Frequencies -- 1553.7280 3031.2239 3033.2164 Red. masses -- 1.0939 1.0654 1.0596 Frc consts -- 1.5559 5.7674 5.7439 IR Inten -- 0.0685 20.0957 0.0354 Raman Activ -- 4.7443 0.2746 43.4758 Depolar (P) -- 0.0177 0.7499 0.7500 Depolar (U) -- 0.0348 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.02 -0.02 0.01 0.02 -0.03 0.01 2 6 -0.01 -0.02 0.01 0.02 0.02 -0.01 0.02 0.03 -0.01 3 6 -0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.00 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.01 5 6 0.02 0.00 -0.03 0.01 0.00 -0.02 -0.01 0.00 0.01 6 6 0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 0.07 -0.21 -0.09 0.22 0.14 -0.12 0.29 0.19 8 1 -0.10 0.21 0.06 -0.09 0.01 -0.26 -0.13 0.01 -0.36 9 1 0.10 0.07 -0.21 -0.09 -0.22 -0.14 -0.12 -0.29 -0.19 10 1 0.10 0.20 0.06 -0.09 -0.01 0.26 -0.13 -0.01 0.36 11 1 -0.02 0.00 0.00 0.34 0.00 0.00 -0.02 0.00 0.00 12 1 0.14 -0.20 0.19 -0.07 -0.18 -0.11 0.04 0.09 0.06 13 1 0.14 0.18 0.20 -0.08 0.19 -0.10 0.02 -0.06 0.03 14 1 -0.14 0.18 0.20 -0.08 -0.19 0.10 0.02 0.06 -0.03 15 1 -0.14 -0.20 0.18 -0.07 0.18 0.11 0.04 -0.09 -0.06 16 1 0.02 0.00 0.00 0.34 0.00 0.00 -0.02 0.00 0.00 17 6 0.02 0.03 0.02 0.01 0.02 0.01 -0.02 -0.02 -0.02 18 6 -0.02 0.03 0.02 0.01 -0.02 -0.01 -0.02 0.02 0.02 19 1 -0.14 -0.06 -0.27 -0.08 -0.21 0.11 0.10 0.25 -0.13 20 1 -0.14 -0.27 0.06 -0.08 0.01 -0.24 0.11 -0.02 0.32 21 1 0.14 -0.27 0.06 -0.08 -0.01 0.24 0.11 0.02 -0.32 22 1 0.14 -0.06 -0.27 -0.08 0.21 -0.11 0.10 -0.25 0.13 49 50 51 A A A Frequencies -- 3033.6964 3039.3350 3045.8229 Red. masses -- 1.0595 1.0727 1.0606 Frc consts -- 5.7453 5.8381 5.7969 IR Inten -- 0.0308 0.0340 86.5375 Raman Activ -- 44.1238 197.3714 0.1292 Depolar (P) -- 0.7500 0.5020 0.7216 Depolar (U) -- 0.8571 0.6685 0.8383 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.02 0.03 -0.01 2 6 0.01 0.01 0.00 0.01 0.01 -0.01 0.02 0.03 -0.01 3 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.00 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.01 5 6 -0.02 0.00 0.03 -0.01 0.00 0.02 0.01 0.00 -0.01 6 6 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 0.11 0.07 0.07 -0.16 -0.11 0.14 -0.32 -0.21 8 1 -0.03 0.00 -0.09 0.07 -0.01 0.19 0.14 -0.01 0.38 9 1 -0.05 -0.11 -0.07 -0.07 -0.16 -0.11 -0.14 -0.32 -0.21 10 1 -0.03 0.00 0.09 -0.07 -0.01 0.19 -0.14 -0.01 0.38 11 1 -0.02 0.00 0.00 0.52 0.00 0.00 -0.01 0.00 0.00 12 1 0.13 0.32 0.20 -0.06 -0.15 -0.10 0.07 0.16 0.10 13 1 0.14 -0.35 0.18 -0.07 0.16 -0.08 0.06 -0.14 0.07 14 1 0.14 0.35 -0.18 0.07 0.16 -0.08 -0.06 -0.14 0.07 15 1 0.14 -0.32 -0.20 0.06 -0.15 -0.10 -0.07 0.16 0.10 16 1 -0.02 0.00 0.00 -0.52 0.00 0.00 0.01 0.00 0.00 17 6 0.01 0.02 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 18 6 0.01 -0.02 -0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 19 1 -0.09 -0.22 0.12 0.06 0.16 -0.08 -0.07 -0.18 0.09 20 1 -0.08 0.01 -0.23 0.06 -0.01 0.18 -0.08 0.01 -0.23 21 1 -0.08 -0.01 0.23 -0.06 -0.01 0.18 0.08 0.01 -0.23 22 1 -0.09 0.22 -0.12 -0.06 0.16 -0.08 0.07 -0.18 0.09 52 53 54 A A A Frequencies -- 3046.2004 3054.8546 3060.1322 Red. masses -- 1.0606 1.0798 1.1074 Frc consts -- 5.7983 5.9370 6.1097 IR Inten -- 87.1240 198.0705 0.0202 Raman Activ -- 0.0700 0.0083 0.6764 Depolar (P) -- 0.7498 0.7482 0.7309 Depolar (U) -- 0.8570 0.8560 0.8445 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.02 -0.04 2 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.02 0.04 3 6 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 -0.03 0.00 5 6 -0.02 0.00 0.03 -0.01 0.00 0.01 0.00 0.03 0.00 6 6 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.03 0.02 0.04 -0.11 -0.07 -0.11 0.25 0.16 8 1 0.00 0.00 -0.01 0.05 -0.01 0.13 0.11 -0.02 0.29 9 1 0.01 0.03 0.02 0.04 0.11 0.07 -0.11 -0.25 -0.15 10 1 0.00 0.00 -0.01 0.05 0.01 -0.13 0.11 0.02 -0.29 11 1 0.00 0.00 0.00 0.61 0.00 0.00 0.01 0.00 0.00 12 1 -0.12 -0.28 -0.18 0.04 0.11 0.07 0.09 0.20 0.13 13 1 -0.13 0.31 -0.16 0.05 -0.12 0.07 -0.09 0.21 -0.11 14 1 0.13 0.31 -0.16 0.05 0.12 -0.07 -0.09 -0.21 0.11 15 1 0.12 -0.28 -0.18 0.05 -0.11 -0.07 0.09 -0.20 -0.13 16 1 0.00 0.00 0.00 0.61 0.00 0.00 0.00 0.00 0.00 17 6 0.02 0.02 0.01 -0.01 -0.01 -0.01 0.00 -0.02 0.03 18 6 -0.02 0.02 0.01 -0.01 0.01 0.01 0.00 0.02 -0.03 19 1 -0.12 -0.29 0.15 0.04 0.11 -0.06 0.10 0.25 -0.12 20 1 -0.11 0.02 -0.31 0.05 -0.01 0.14 -0.10 0.01 -0.27 21 1 0.11 0.02 -0.31 0.05 0.01 -0.14 -0.10 -0.01 0.26 22 1 0.12 -0.29 0.15 0.04 -0.11 0.06 0.11 -0.25 0.12 55 56 57 A A A Frequencies -- 3063.1728 3063.4786 3065.0683 Red. masses -- 1.1058 1.1058 1.0753 Frc consts -- 6.1134 6.1142 5.9518 IR Inten -- 0.0358 0.0079 0.0044 Raman Activ -- 69.6887 70.1268 490.6177 Depolar (P) -- 0.7499 0.7500 0.0108 Depolar (U) -- 0.8571 0.8571 0.0215 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.04 0.00 0.01 0.01 0.01 -0.02 0.01 2 6 0.00 -0.02 -0.04 0.00 -0.01 -0.01 -0.01 -0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 -0.06 0.00 -0.01 0.00 -0.02 5 6 0.00 0.01 0.00 0.00 0.06 0.00 0.01 0.00 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 7 1 0.12 -0.29 -0.17 0.05 -0.12 -0.07 -0.07 0.17 0.11 8 1 -0.13 0.03 -0.34 -0.04 0.01 -0.10 -0.07 0.01 -0.20 9 1 0.12 0.29 0.17 0.05 0.12 0.07 0.07 0.17 0.11 10 1 -0.13 -0.03 0.35 -0.04 -0.01 0.10 0.07 0.01 -0.19 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.47 0.00 0.00 12 1 0.03 0.07 0.05 0.15 0.33 0.22 0.07 0.17 0.11 13 1 -0.02 0.04 -0.02 -0.15 0.35 -0.19 0.07 -0.18 0.09 14 1 -0.02 -0.04 0.02 -0.15 -0.35 0.19 -0.07 -0.18 0.09 15 1 0.03 -0.07 -0.05 0.15 -0.33 -0.22 -0.07 0.17 0.11 16 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 17 6 0.00 -0.02 0.04 0.00 0.02 -0.02 0.01 0.01 0.01 18 6 0.00 0.02 -0.04 0.00 -0.02 0.02 -0.01 0.01 0.01 19 1 0.11 0.27 -0.13 -0.09 -0.21 0.10 -0.07 -0.18 0.09 20 1 -0.12 0.01 -0.32 0.07 0.00 0.20 -0.07 0.01 -0.21 21 1 -0.12 -0.01 0.32 0.07 0.00 -0.20 0.07 0.01 -0.20 22 1 0.11 -0.27 0.13 -0.09 0.21 -0.10 0.07 -0.18 0.09 58 59 60 A A A Frequencies -- 3081.5357 3088.7335 3088.9438 Red. masses -- 1.1058 1.1046 1.1046 Frc consts -- 6.1866 6.2091 6.2099 IR Inten -- 0.1175 108.8306 109.3095 Raman Activ -- 0.1519 133.3084 133.4432 Depolar (P) -- 0.5004 0.7500 0.7500 Depolar (U) -- 0.6670 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.04 0.00 -0.02 -0.05 0.00 0.00 0.00 2 6 0.00 -0.02 -0.04 0.00 -0.02 -0.05 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 5 6 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.11 0.24 0.15 -0.14 0.32 0.19 -0.01 0.02 0.01 8 1 0.11 -0.02 0.28 0.14 -0.03 0.37 -0.01 0.00 -0.01 9 1 0.11 0.24 0.15 0.14 0.32 0.19 0.01 0.02 0.01 10 1 -0.11 -0.02 0.28 -0.14 -0.03 0.37 0.01 0.00 -0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.10 -0.22 -0.15 0.08 0.17 0.12 0.12 0.27 0.18 13 1 0.10 -0.23 0.12 -0.07 0.16 -0.09 -0.13 0.30 -0.16 14 1 -0.10 -0.23 0.12 0.07 0.16 -0.08 0.13 0.30 -0.16 15 1 0.10 -0.22 -0.15 -0.08 0.17 0.12 -0.12 0.27 0.18 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.02 0.03 0.00 0.01 -0.02 0.00 -0.03 0.04 18 6 0.00 -0.02 0.03 0.00 0.01 -0.02 0.00 -0.03 0.04 19 1 0.10 0.24 -0.12 -0.07 -0.17 0.08 0.13 0.30 -0.14 20 1 -0.10 0.01 -0.26 0.08 0.00 0.21 -0.12 0.01 -0.32 21 1 0.10 0.01 -0.26 -0.08 0.00 0.21 0.12 0.01 -0.31 22 1 -0.10 0.24 -0.12 0.07 -0.17 0.08 -0.13 0.30 -0.15 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 110.10955 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 744.40751 773.66874 773.72712 X 1.00000 -0.00003 -0.00012 Y 0.00004 0.99980 0.01983 Z 0.00012 -0.01983 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11635 0.11195 0.11194 Rotational constants (GHZ): 2.42440 2.33271 2.33253 Zero-point vibrational energy 544912.0 (Joules/Mol) 130.23709 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.87 389.97 403.16 536.21 542.32 (Kelvin) 731.92 734.53 919.42 1142.70 1155.64 1156.29 1198.24 1204.20 1267.63 1268.00 1346.19 1396.29 1397.80 1435.84 1497.41 1544.41 1545.28 1621.15 1622.80 1652.76 1691.15 1692.80 1828.80 1830.33 1835.56 1889.77 1890.84 1947.67 1949.06 1968.18 1968.28 1985.33 2008.01 2019.99 2021.03 2175.05 2177.56 2197.54 2202.77 2206.31 2235.47 4361.25 4364.12 4364.81 4372.92 4382.25 4382.80 4395.25 4402.84 4407.22 4407.66 4409.94 4433.64 4443.99 4444.30 Zero-point correction= 0.207546 (Hartree/Particle) Thermal correction to Energy= 0.214356 Thermal correction to Enthalpy= 0.215300 Thermal correction to Gibbs Free Energy= 0.176393 Sum of electronic and zero-point Energies= -313.082388 Sum of electronic and thermal Energies= -313.075578 Sum of electronic and thermal Enthalpies= -313.074634 Sum of electronic and thermal Free Energies= -313.113540 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 134.510 27.906 81.886 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.005 Rotational 0.889 2.981 27.590 Vibrational 132.733 21.945 14.290 Vibration 1 0.595 1.978 4.847 Vibration 2 0.675 1.727 1.590 Vibration 3 0.680 1.710 1.532 Vibration 4 0.744 1.528 1.069 Vibration 5 0.747 1.519 1.051 Vibration 6 0.864 1.231 0.637 Vibration 7 0.866 1.227 0.632 Q Log10(Q) Ln(Q) Total Bot 0.732647D-81 -81.135105 -186.820484 Total V=0 0.213418D+15 14.329232 32.994276 Vib (Bot) 0.675117D-94 -94.170621 -216.835868 Vib (Bot) 1 0.419727D+01 0.622967 1.434434 Vib (Bot) 2 0.712651D+00 -0.147123 -0.338764 Vib (Bot) 3 0.686053D+00 -0.163643 -0.376801 Vib (Bot) 4 0.487613D+00 -0.311925 -0.718234 Vib (Bot) 5 0.480702D+00 -0.318124 -0.732509 Vib (Bot) 6 0.320571D+00 -0.494076 -1.137653 Vib (Bot) 7 0.318912D+00 -0.496330 -1.142841 Vib (V=0) 0.196660D+02 1.293716 2.978891 Vib (V=0) 1 0.472695D+01 0.674581 1.553279 Vib (V=0) 2 0.137056D+01 0.136897 0.315218 Vib (V=0) 3 0.134892D+01 0.129987 0.299306 Vib (V=0) 4 0.119840D+01 0.078603 0.180989 Vib (V=0) 5 0.119359D+01 0.076857 0.176970 Vib (V=0) 6 0.109394D+01 0.038994 0.089786 Vib (V=0) 7 0.109305D+01 0.038639 0.088969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.454143D+08 7.657193 17.631338 Rotational 0.238959D+06 5.378323 12.384047 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189260 0.000086096 -0.000626737 2 6 -0.000192157 0.000070782 0.000627427 3 6 0.000200256 -0.000034600 -0.000774502 4 6 0.000028549 -0.000148396 0.000371591 5 6 0.000020902 -0.000155833 -0.000364652 6 6 0.000198533 -0.000037843 0.000770491 7 1 0.000010464 -0.000057808 0.000133914 8 1 0.000010309 0.000044710 0.000127648 9 1 0.000009053 -0.000056696 -0.000140438 10 1 0.000013020 0.000045324 -0.000124013 11 1 -0.000002904 0.000014770 -0.000049810 12 1 -0.000049825 -0.000027824 -0.000146708 13 1 0.000014000 0.000040244 -0.000131161 14 1 0.000014849 0.000044590 0.000131131 15 1 -0.000047842 -0.000028885 0.000149136 16 1 -0.000002869 0.000014591 0.000049500 17 6 0.000068867 0.000159020 -0.000650994 18 6 0.000056297 0.000162230 0.000648161 19 1 0.000007422 -0.000073994 0.000137316 20 1 -0.000089556 0.000007910 0.000148832 21 1 -0.000086166 0.000008706 -0.000148061 22 1 0.000008057 -0.000077097 -0.000138069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774502 RMS 0.000235256 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000189( 1) 0.000086( 23) -0.000627( 45) 2 C -0.000192( 2) 0.000071( 24) 0.000627( 46) 3 C 0.000200( 3) -0.000035( 25) -0.000775( 47) 4 C 0.000029( 4) -0.000148( 26) 0.000372( 48) 5 C 0.000021( 5) -0.000156( 27) -0.000365( 49) 6 C 0.000199( 6) -0.000038( 28) 0.000770( 50) 7 H 0.000010( 7) -0.000058( 29) 0.000134( 51) 8 H 0.000010( 8) 0.000045( 30) 0.000128( 52) 9 H 0.000009( 9) -0.000057( 31) -0.000140( 53) 10 H 0.000013( 10) 0.000045( 32) -0.000124( 54) 11 H -0.000003( 11) 0.000015( 33) -0.000050( 55) 12 H -0.000050( 12) -0.000028( 34) -0.000147( 56) 13 H 0.000014( 13) 0.000040( 35) -0.000131( 57) 14 H 0.000015( 14) 0.000045( 36) 0.000131( 58) 15 H -0.000048( 15) -0.000029( 37) 0.000149( 59) 16 H -0.000003( 16) 0.000015( 38) 0.000049( 60) 17 C 0.000069( 17) 0.000159( 39) -0.000651( 61) 18 C 0.000056( 18) 0.000162( 40) 0.000648( 62) 19 H 0.000007( 19) -0.000074( 41) 0.000137( 63) 20 H -0.000090( 20) 0.000008( 42) 0.000149( 64) 21 H -0.000086( 21) 0.000009( 43) -0.000148( 65) 22 H 0.000008( 22) -0.000077( 44) -0.000138( 66) ------------------------------------------------------------------------ Internal Forces: Max 0.000774502 RMS 0.000235256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00016 0.00450 0.00482 0.01036 0.01068 Eigenvalues --- 0.03481 0.03498 0.03740 0.04071 0.04086 Eigenvalues --- 0.04843 0.04922 0.04936 0.04947 0.05002 Eigenvalues --- 0.05012 0.05342 0.05854 0.05858 0.05868 Eigenvalues --- 0.06304 0.06565 0.06574 0.08071 0.08097 Eigenvalues --- 0.10170 0.11100 0.12336 0.12522 0.12539 Eigenvalues --- 0.15067 0.15100 0.16171 0.16201 0.18412 Eigenvalues --- 0.20214 0.24106 0.24138 0.33437 0.33726 Eigenvalues --- 0.33748 0.47661 0.50027 0.50116 0.59463 Eigenvalues --- 0.59579 0.68056 0.73214 0.75626 0.75794 Eigenvalues --- 0.76649 0.77917 0.78054 0.80121 0.80146 Eigenvalues --- 0.86339 0.87127 0.87687 0.91007 0.91023 Angle between quadratic step and forces= 68.11 degrees. Linear search not attempted -- first point. TrRot= 0.000084 -0.000006 -0.000001 -0.000006 -0.000001 -0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.74249 -0.00019 0.00000 -0.00038 -0.00029 -2.74278 Y1 -0.00141 0.00009 0.00000 0.00165 0.00168 0.00027 Z1 -1.47246 -0.00063 0.00000 -0.00075 -0.00075 -1.47321 X2 -2.74250 -0.00019 0.00000 -0.00037 -0.00029 -2.74279 Y2 0.00005 0.00007 0.00000 -0.00059 -0.00056 -0.00050 Z2 1.47246 0.00063 0.00000 0.00070 0.00070 1.47316 X3 -0.00023 0.00020 0.00000 0.00078 0.00087 0.00064 Y3 -0.00097 -0.00003 0.00000 -0.00026 -0.00027 -0.00124 Z3 2.45806 -0.00077 0.00000 -0.00219 -0.00219 2.45587 X4 1.37089 0.00003 0.00000 0.00110 0.00115 1.37204 Y4 -2.37555 -0.00015 0.00000 -0.00067 -0.00070 -2.37625 Z4 1.47180 0.00037 0.00000 0.00017 0.00017 1.47197 X5 1.37264 0.00002 0.00000 -0.00056 -0.00051 1.37213 Y5 -2.37369 -0.00016 0.00000 -0.00168 -0.00170 -2.37539 Z5 -1.47327 -0.00036 0.00000 0.00003 0.00003 -1.47324 X6 -0.00022 0.00020 0.00000 0.00079 0.00088 0.00066 Y6 0.00047 -0.00004 0.00000 -0.00034 -0.00035 0.00012 Z6 -2.45806 0.00077 0.00000 0.00218 0.00218 -2.45588 X7 -3.74285 0.00001 0.00000 -0.00156 -0.00149 -3.74435 Y7 -1.66246 -0.00006 0.00000 0.00219 0.00223 -1.66023 Z7 -2.20761 0.00013 0.00000 -0.00002 -0.00003 -2.20764 X8 -3.74580 0.00001 0.00000 0.00164 0.00174 -3.74405 Y8 1.65738 0.00004 0.00000 0.00385 0.00389 1.66127 Z8 -2.20845 0.00013 0.00000 0.00194 0.00193 -2.20652 X9 -3.74539 0.00001 0.00000 0.00093 0.00099 -3.74439 Y9 -1.65871 -0.00006 0.00000 -0.00272 -0.00268 -1.66138 Z9 2.20933 -0.00014 0.00000 -0.00263 -0.00263 2.20670 X10 -3.74326 0.00001 0.00000 -0.00088 -0.00078 -3.74404 Y10 1.66115 0.00005 0.00000 -0.00107 -0.00103 1.66011 Z10 2.20672 -0.00012 0.00000 0.00063 0.00063 2.20735 X11 -0.00022 0.00000 0.00000 0.00088 0.00096 0.00074 Y11 -0.00188 0.00001 0.00000 -0.00018 -0.00019 -0.00207 Z11 4.53199 -0.00005 0.00000 -0.00214 -0.00214 4.52985 X12 0.43361 -0.00005 0.00000 0.00134 0.00137 0.43498 Y12 -4.07339 -0.00003 0.00000 -0.00088 -0.00090 -4.07429 Z12 2.20597 -0.00015 0.00000 -0.00037 -0.00037 2.20560 X13 3.30896 0.00001 0.00000 0.00191 0.00196 3.31092 Y13 -2.41394 0.00004 0.00000 0.00102 0.00098 -2.41297 Z13 2.20839 -0.00013 0.00000 -0.00231 -0.00231 2.20608 X14 3.31163 0.00001 0.00000 -0.00062 -0.00056 3.31107 Y14 -2.40872 0.00004 0.00000 -0.00277 -0.00282 -2.41154 Z14 -2.20763 0.00013 0.00000 0.00039 0.00039 -2.20723 X15 0.43833 -0.00005 0.00000 -0.00313 -0.00310 0.43523 Y15 -4.07174 -0.00003 0.00000 -0.00130 -0.00131 -4.07305 Z15 -2.21070 0.00015 0.00000 0.00277 0.00277 -2.20793 X16 -0.00021 0.00000 0.00000 0.00093 0.00102 0.00080 Y16 0.00087 0.00001 0.00000 -0.00043 -0.00044 0.00044 Z16 -4.53199 0.00005 0.00000 0.00213 0.00213 -4.52986 X17 1.37007 0.00007 0.00000 0.00076 0.00087 1.37094 Y17 2.37624 0.00016 0.00000 0.00042 0.00040 2.37664 Z17 -1.47187 -0.00065 0.00000 -0.00073 -0.00073 -1.47260 X18 1.37174 0.00006 0.00000 -0.00084 -0.00073 1.37101 Y18 2.37442 0.00016 0.00000 0.00137 0.00135 2.37577 Z18 1.47334 0.00065 0.00000 0.00058 0.00058 1.47392 X19 3.30814 0.00001 0.00000 0.00150 0.00162 3.30976 Y19 2.41678 -0.00007 0.00000 -0.00069 -0.00074 2.41604 Z19 -2.20847 0.00014 0.00000 0.00182 0.00182 -2.20665 X20 0.43128 -0.00009 0.00000 -0.00047 -0.00033 0.43095 Y20 4.07355 0.00001 0.00000 -0.00002 -0.00003 4.07352 Z20 -2.20546 0.00015 0.00000 0.00020 0.00020 -2.20526 X21 0.43573 -0.00009 0.00000 -0.00469 -0.00456 0.43117 Y21 4.07189 0.00001 0.00000 0.00039 0.00037 4.07227 Z21 2.21007 -0.00015 0.00000 -0.00242 -0.00242 2.20765 X22 3.31068 0.00001 0.00000 -0.00092 -0.00081 3.30987 Y22 2.41179 -0.00008 0.00000 0.00286 0.00281 2.41460 Z22 2.20784 -0.00014 0.00000 0.00004 0.00004 2.20789 Item Value Threshold Converged? 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Job cpu time: 0 days 2 hours 3 minutes 6.0 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 16:47:23 2010.