Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6772. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA2\endo_DA_try3_TS_orbitals.chk Default route: MaxDisk=10GB ---------------------------------------------- # freq ram1 geom=connectivity pop=full gfprint ---------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=700000,71=2,116=1,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.84616 -0.69865 1.43604 H 0.34908 -1.25446 2.24559 C 0.8461 0.6986 1.43608 H 0.349 1.25433 2.24568 C 1.3035 -1.35723 0.29687 H 1.15344 -2.44425 0.1916 C 1.30342 1.35728 0.29695 H 1.15331 2.44429 0.19173 C 2.40175 -0.76142 -0.51586 H 3.37634 -1.12952 -0.08829 H 2.35253 -1.14424 -1.56984 C 2.40172 0.76154 -0.51577 H 2.3526 1.14448 -1.56972 H 3.37628 1.12961 -0.08809 C -0.2773 -0.70422 -1.02619 H 0.14222 -1.34889 -1.80265 C -0.27734 0.70427 -1.02616 H 0.14222 1.34899 -1.80256 C -1.46694 -1.13964 -0.24325 C -1.46703 1.13959 -0.24325 O -2.15488 -0.00005 0.21855 O -1.94959 2.21953 0.05783 O -1.94943 -2.21961 0.05785 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846156 -0.698651 1.436041 2 1 0 0.349076 -1.254463 2.245594 3 6 0 0.846101 0.698599 1.436084 4 1 0 0.349001 1.254332 2.245677 5 6 0 1.303503 -1.357231 0.296870 6 1 0 1.153439 -2.444248 0.191597 7 6 0 1.303419 1.357278 0.296952 8 1 0 1.153307 2.444294 0.191734 9 6 0 2.401750 -0.761421 -0.515859 10 1 0 3.376340 -1.129520 -0.088293 11 1 0 2.352527 -1.144240 -1.569841 12 6 0 2.401721 0.761543 -0.515773 13 1 0 2.352600 1.144475 -1.569718 14 1 0 3.376276 1.129610 -0.088090 15 6 0 -0.277305 -0.704225 -1.026186 16 1 0 0.142217 -1.348890 -1.802654 17 6 0 -0.277339 0.704266 -1.026165 18 1 0 0.142221 1.348993 -1.802560 19 6 0 -1.466944 -1.139640 -0.243248 20 6 0 -1.467031 1.139592 -0.243252 21 8 0 -2.154876 -0.000047 0.218549 22 8 0 -1.949594 2.219532 0.057826 23 8 0 -1.949428 -2.219611 0.057846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100633 0.000000 3 C 1.397250 2.171817 0.000000 4 H 2.171823 2.508795 1.100631 0.000000 5 C 1.393055 2.172330 2.394465 3.395465 0.000000 6 H 2.165680 2.506291 3.394215 4.306490 1.102364 7 C 2.394463 3.395463 1.393061 2.172335 2.714509 8 H 3.394222 4.306499 2.165695 2.506312 3.805944 9 C 2.496742 3.475943 2.891675 3.987871 1.490525 10 H 2.985142 3.824522 3.473882 4.504991 2.120580 11 H 3.391611 4.310859 3.834183 4.932083 2.151843 12 C 2.891631 3.987829 2.496730 3.475933 2.521047 13 H 3.834198 4.932101 3.391635 4.310884 3.292915 14 H 3.473761 4.504867 2.985073 3.824450 3.260209 15 C 2.706428 3.376338 3.048397 3.864362 2.162370 16 H 3.377497 4.054630 3.895778 4.817521 2.399303 17 C 3.048421 3.864378 2.706440 3.376363 2.915348 18 H 3.895754 4.817501 3.377465 4.054620 3.616604 19 C 2.892216 3.083091 3.398449 3.901732 2.830980 20 C 3.398528 3.901806 2.892269 3.083165 3.768516 21 O 3.313084 3.457202 3.313059 3.457184 3.715974 22 O 4.269834 4.705194 3.468247 3.316903 4.840766 23 O 3.468145 3.316756 4.269715 4.705068 3.373779 6 7 8 9 10 6 H 0.000000 7 C 3.805942 0.000000 8 H 4.888543 1.102365 0.000000 9 C 2.211488 2.521086 3.512251 0.000000 10 H 2.597718 3.260304 4.218109 1.126116 0.000000 11 H 2.496097 3.292891 4.173590 1.122431 1.800943 12 C 3.512219 1.490533 2.211506 1.522965 2.169964 13 H 4.173626 2.151865 2.496107 2.178412 2.900641 14 H 4.218020 2.120572 2.597747 2.169951 2.259130 15 C 2.560802 2.915334 3.666490 2.727827 3.796004 16 H 2.489863 3.616639 4.403196 2.665793 3.666976 17 C 3.666499 2.162373 2.560805 3.096154 4.194252 18 H 4.403169 2.399249 2.489817 3.348868 4.420550 19 C 2.959307 3.768464 4.460886 3.896685 4.845773 20 C 4.460927 2.831007 2.959329 4.319216 5.350806 21 O 4.113368 3.715949 4.113344 4.677807 5.653690 22 O 5.603352 3.373834 3.113911 5.305600 6.293098 23 O 3.113862 4.840693 5.603293 4.624738 5.438149 11 12 13 14 15 11 H 0.000000 12 C 2.178414 0.000000 13 H 2.288715 1.122430 0.000000 14 H 2.900697 1.126119 1.800932 0.000000 15 C 2.721248 3.096156 3.260294 4.194237 0.000000 16 H 2.231940 3.348933 3.340198 4.420614 1.092929 17 C 3.260177 2.727846 2.721363 3.796025 1.408491 18 H 3.340033 2.665757 2.231999 3.666967 2.234829 19 C 4.043294 4.319183 4.643880 5.350734 1.489234 20 C 4.643786 3.896721 4.043405 4.845802 2.329827 21 O 4.982389 4.677802 4.982486 5.653653 2.360192 22 O 5.698466 4.624791 4.723719 5.438209 3.538360 23 O 4.723622 5.305546 5.698551 6.292988 2.503501 16 17 18 19 20 16 H 0.000000 17 C 2.234818 0.000000 18 H 2.697882 1.092928 0.000000 19 C 2.250540 2.329830 3.348754 0.000000 20 C 3.348724 1.489238 2.250552 2.279232 0.000000 21 O 3.343841 2.360194 3.343867 1.408964 1.408960 22 O 4.535493 2.503498 2.931649 3.406997 1.220568 23 O 2.931654 3.538364 4.535530 1.220568 3.406994 21 22 23 21 O 0.000000 22 O 2.234839 0.000000 23 O 2.234837 4.439142 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -0.846156 0.698651 1.436041 2 1 0 -0.349076 1.254463 2.245594 3 6 0 -0.846101 -0.698599 1.436084 4 1 0 -0.349001 -1.254332 2.245677 5 6 0 -1.303503 1.357231 0.296870 6 1 0 -1.153439 2.444248 0.191597 7 6 0 -1.303419 -1.357278 0.296952 8 1 0 -1.153307 -2.444294 0.191734 9 6 0 -2.401750 0.761421 -0.515859 10 1 0 -3.376340 1.129520 -0.088293 11 1 0 -2.352527 1.144240 -1.569841 12 6 0 -2.401721 -0.761543 -0.515773 13 1 0 -2.352600 -1.144475 -1.569718 14 1 0 -3.376276 -1.129610 -0.088090 15 6 0 0.277305 0.704225 -1.026186 16 1 0 -0.142217 1.348890 -1.802654 17 6 0 0.277339 -0.704266 -1.026165 18 1 0 -0.142221 -1.348993 -1.802560 19 6 0 1.466944 1.139640 -0.243248 20 6 0 1.467031 -1.139592 -0.243252 21 8 0 2.154876 0.000047 0.218549 22 8 0 1.949594 -2.219532 0.057826 23 8 0 1.949428 2.219611 0.057846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577984 0.8580908 0.6509501 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.599003089074 1.320258879819 2.713723262944 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.659657324110 2.370590887986 4.243557781246 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -1.598898435113 -1.320160997150 2.713804842421 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -0.659517085867 -2.370344169827 4.243714949769 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -2.463262779038 2.564795150748 0.561002772514 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -2.179683824423 4.618959714919 0.362066540395 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -2.463104285903 -2.564883255533 0.561157352112 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -2.179433432462 -4.619046931334 0.362325092725 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -4.538649080569 1.438877611756 -0.974831475082 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -6.380358822238 2.134483173904 -0.166849152602 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -4.445632244118 2.162300037747 -2.966568804073 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -4.538595619205 -1.439108600194 -0.974669714525 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -4.445769965837 -2.162744829734 -2.966337161444 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -6.380237292449 -2.134653371148 -0.166465273636 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 0.524029936085 1.330792081749 -1.939210669265 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 -0.268751089660 2.549031774215 -3.406522804776 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 0.524094754627 -1.330870244474 -1.939170399201 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -0.268759194792 -2.549226458011 -3.406345094931 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 43 - 46 2.772122258535 2.153607054409 -0.459672799359 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C20 Shell 20 SP 6 bf 47 - 50 2.772287006374 -2.153516538598 -0.459678789791 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom O21 Shell 21 SP 6 bf 51 - 54 4.072125394032 0.000089137803 0.412997891108 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom O22 Shell 22 SP 6 bf 55 - 58 3.684199107928 -4.194307264843 0.109276080359 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 59 - 62 3.683885032495 4.194456041552 0.109313232375 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6216431591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.515048012765E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.51D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.51D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 1 1 C 1S 0.15969 0.31984 0.01524 0.04305 -0.13542 2 1PX -0.00401 -0.03967 0.00257 -0.00820 0.02623 3 1PY -0.02423 -0.05079 0.00943 -0.00437 0.02792 4 1PZ -0.04881 -0.08107 -0.00689 -0.00718 0.00023 5 2 H 1S 0.04279 0.07927 0.00770 0.01248 -0.04090 6 3 C 1S 0.15969 0.31984 -0.01526 0.04305 -0.13541 7 1PX -0.00402 -0.03968 -0.00256 -0.00820 0.02624 8 1PY 0.02423 0.05078 0.00943 0.00438 -0.02792 9 1PZ -0.04882 -0.08107 0.00689 -0.00718 0.00023 10 4 H 1S 0.04279 0.07927 -0.00770 0.01247 -0.04090 11 5 C 1S 0.16412 0.32432 0.02865 0.04227 -0.06691 12 1PX 0.01292 -0.02511 0.00933 -0.00834 0.04832 13 1PY -0.04562 -0.09020 0.00091 -0.00723 0.02181 14 1PZ 0.00173 0.01981 -0.00137 0.00709 -0.04770 15 6 H 1S 0.04767 0.08509 0.01462 0.01425 -0.00934 16 7 C 1S 0.16411 0.32431 -0.02868 0.04226 -0.06691 17 1PX 0.01292 -0.02511 -0.00933 -0.00834 0.04832 18 1PY 0.04562 0.09020 0.00090 0.00723 -0.02181 19 1PZ 0.00173 0.01981 0.00137 0.00709 -0.04770 20 8 H 1S 0.04767 0.08509 -0.01462 0.01425 -0.00934 21 9 C 1S 0.13038 0.31737 0.00882 0.04588 -0.10833 22 1PX 0.03398 0.05781 0.00423 0.00406 0.00983 23 1PY -0.01793 -0.04587 0.00463 -0.00617 0.01943 24 1PZ 0.01922 0.04784 0.00166 0.00799 -0.02794 25 10 H 1S 0.03755 0.09895 0.00271 0.01603 -0.04617 26 11 H 1S 0.04218 0.09584 0.00402 0.01255 -0.01956 27 12 C 1S 0.13038 0.31737 -0.00885 0.04588 -0.10833 28 1PX 0.03398 0.05781 -0.00423 0.00406 0.00983 29 1PY 0.01793 0.04588 0.00463 0.00617 -0.01943 30 1PZ 0.01922 0.04783 -0.00167 0.00798 -0.02793 31 13 H 1S 0.04217 0.09584 -0.00403 0.01255 -0.01956 32 14 H 1S 0.03755 0.09895 -0.00272 0.01604 -0.04618 33 15 C 1S 0.27778 0.05450 0.06803 -0.09187 0.49034 34 1PX 0.05579 -0.06935 0.03331 -0.02351 0.04160 35 1PY -0.05362 -0.01291 0.04522 0.05777 -0.11867 36 1PZ 0.05678 0.00641 0.02263 -0.00699 -0.00509 37 16 H 1S 0.07382 0.03185 0.02617 -0.01334 0.15279 38 17 C 1S 0.27777 0.05449 -0.06804 -0.09186 0.49034 39 1PX 0.05579 -0.06935 -0.03331 -0.02350 0.04159 40 1PY 0.05363 0.01291 0.04522 -0.05777 0.11867 41 1PZ 0.05678 0.00641 -0.02264 -0.00699 -0.00509 42 18 H 1S 0.07382 0.03185 -0.02617 -0.01334 0.15279 43 19 C 1S 0.36851 -0.16732 0.33429 0.06017 0.08397 44 1PX 0.02041 -0.07763 0.07758 0.04096 -0.17730 45 1PY -0.06970 0.00009 0.17617 0.29544 0.00656 46 1PZ 0.02057 -0.03353 0.04936 0.02625 -0.12624 47 20 C 1S 0.36851 -0.16734 -0.33428 0.06017 0.08396 48 1PX 0.02040 -0.07763 -0.07758 0.04098 -0.17730 49 1PY 0.06970 -0.00008 0.17616 -0.29544 -0.00658 50 1PZ 0.02057 -0.03354 -0.04935 0.02624 -0.12623 51 21 O 1S 0.47891 -0.30212 0.00001 -0.45841 -0.47562 52 1PX -0.12401 0.04807 -0.00001 0.09048 -0.01488 53 1PY 0.00000 0.00001 0.12204 0.00000 0.00000 54 1PZ -0.08049 0.03869 0.00000 0.06069 -0.01316 55 22 O 1S 0.21635 -0.18759 -0.54583 0.51076 -0.06534 56 1PX -0.03652 0.01657 0.07298 -0.06202 -0.02905 57 1PY 0.09321 -0.06584 -0.15915 0.10020 -0.01950 58 1PZ -0.02105 0.01400 0.04515 -0.03821 -0.02206 59 23 O 1S 0.21635 -0.18755 0.54585 0.51075 -0.06534 60 1PX -0.03652 0.01656 -0.07297 -0.06201 -0.02905 61 1PY -0.09321 0.06583 -0.15915 -0.10020 0.01950 62 1PZ -0.02105 0.01400 -0.04515 -0.03821 -0.02206 6 7 8 9 10 O O O O O Eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 1 1 C 1S -0.42172 0.24266 -0.04284 0.32077 -0.20724 2 1PX -0.02539 -0.03660 0.02533 0.01043 -0.07524 3 1PY 0.09731 0.14494 -0.02596 0.18556 0.21846 4 1PZ -0.00610 -0.09303 0.00680 -0.02517 -0.19208 5 2 H 1S -0.14687 0.08763 -0.01447 0.17199 -0.12015 6 3 C 1S -0.42180 -0.24252 0.04284 -0.32077 -0.20724 7 1PX -0.02537 0.03661 -0.02533 -0.01044 -0.07523 8 1PY -0.09726 0.14498 -0.02596 0.18556 -0.21847 9 1PZ -0.00607 0.09302 -0.00679 0.02516 -0.19207 10 4 H 1S -0.14690 -0.08758 0.01447 -0.17200 -0.12015 11 5 C 1S -0.02458 0.48245 -0.07961 0.05916 0.39289 12 1PX -0.12514 -0.01795 0.06530 0.18035 0.01948 13 1PY 0.01753 -0.00555 0.00328 -0.00664 0.10805 14 1PZ -0.16055 0.02124 -0.02528 0.24532 -0.02040 15 6 H 1S -0.00243 0.18220 -0.02049 0.01985 0.22290 16 7 C 1S -0.02474 -0.48244 0.07961 -0.05916 0.39290 17 1PX -0.12513 0.01799 -0.06531 -0.18036 0.01949 18 1PY -0.01755 -0.00555 0.00328 -0.00666 -0.10805 19 1PZ -0.16055 -0.02118 0.02528 -0.24531 -0.02039 20 8 H 1S -0.00249 -0.18220 0.02048 -0.01985 0.22290 21 9 C 1S 0.43058 0.25075 -0.09326 -0.36451 -0.17864 22 1PX -0.02291 0.07079 -0.00284 0.00802 0.16329 23 1PY -0.08280 0.12605 -0.04526 -0.17109 0.16088 24 1PZ -0.03281 0.05421 -0.02078 0.02559 0.09819 25 10 H 1S 0.15310 0.09458 -0.04621 -0.17206 -0.10045 26 11 H 1S 0.16479 0.09439 -0.03007 -0.19093 -0.08803 27 12 C 1S 0.43049 -0.25090 0.09327 0.36452 -0.17864 28 1PX -0.02294 -0.07079 0.00284 -0.00802 0.16330 29 1PY 0.08284 0.12602 -0.04525 -0.17109 -0.16087 30 1PZ -0.03284 -0.05420 0.02078 -0.02557 0.09820 31 13 H 1S 0.16476 -0.09444 0.03008 0.19093 -0.08803 32 14 H 1S 0.15306 -0.09463 0.04621 0.17206 -0.10045 33 15 C 1S 0.00596 0.10856 0.32486 -0.04767 -0.00367 34 1PX -0.01816 -0.02356 0.09827 0.00506 -0.09292 35 1PY -0.00021 0.06039 0.17001 -0.02702 0.03550 36 1PZ -0.02757 0.02662 0.04124 0.02334 0.00842 37 16 H 1S 0.02202 0.06188 0.14651 -0.04844 0.02920 38 17 C 1S 0.00592 -0.10857 -0.32486 0.04767 -0.00367 39 1PX -0.01816 0.02357 -0.09828 -0.00506 -0.09292 40 1PY 0.00023 0.06039 0.17000 -0.02702 -0.03551 41 1PZ -0.02758 -0.02661 -0.04124 -0.02333 0.00842 42 18 H 1S 0.02200 -0.06189 -0.14651 0.04843 0.02920 43 19 C 1S -0.00568 0.03549 0.37208 -0.01324 -0.06593 44 1PX 0.02298 -0.05272 -0.10146 0.00106 0.01364 45 1PY 0.00069 -0.02061 -0.11143 0.00035 0.02225 46 1PZ -0.00347 -0.01639 -0.07079 0.02320 0.02955 47 20 C 1S -0.00569 -0.03549 -0.37207 0.01324 -0.06593 48 1PX 0.02299 0.05271 0.10148 -0.00107 0.01364 49 1PY -0.00069 -0.02061 -0.11142 0.00035 -0.02225 50 1PZ -0.00346 0.01639 0.07078 -0.02320 0.02955 51 21 O 1S 0.04823 -0.00001 0.00000 0.00000 0.08954 52 1PX 0.00679 0.00000 -0.00001 0.00000 0.04822 53 1PY 0.00000 0.00359 0.25374 0.00010 0.00001 54 1PZ -0.00552 0.00000 0.00000 0.00000 0.04021 55 22 O 1S 0.01459 0.07545 0.30069 -0.00465 0.02517 56 1PX 0.00501 0.00995 0.05931 0.00083 0.00561 57 1PY 0.00225 0.00675 -0.09766 0.00154 -0.01802 58 1PZ -0.00273 0.00047 0.04010 -0.01115 0.01307 59 23 O 1S 0.01457 -0.07546 -0.30069 0.00464 0.02516 60 1PX 0.00501 -0.00996 -0.05930 -0.00084 0.00561 61 1PY -0.00224 0.00675 -0.09767 0.00154 0.01801 62 1PZ -0.00273 -0.00046 -0.04011 0.01115 0.01307 11 12 13 14 15 O O O O O Eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 1 1 C 1S 0.03180 -0.04140 0.04318 -0.02454 -0.22413 2 1PX -0.01393 -0.01507 0.11635 -0.13298 -0.04531 3 1PY 0.01778 0.06412 0.06524 -0.17253 -0.10873 4 1PZ 0.00491 -0.03591 0.17733 -0.19754 -0.12102 5 2 H 1S 0.01790 -0.01669 0.15654 -0.20034 -0.21727 6 3 C 1S -0.03180 -0.04140 0.04316 -0.02452 0.22415 7 1PX 0.01393 -0.01506 0.11635 -0.13298 0.04526 8 1PY 0.01779 -0.06413 -0.06521 0.17250 -0.10878 9 1PZ -0.00490 -0.03590 0.17733 -0.19754 0.12110 10 4 H 1S -0.01790 -0.01668 0.15652 -0.20032 0.21732 11 5 C 1S 0.01595 0.07112 -0.00369 -0.02986 0.22684 12 1PX -0.06137 -0.02007 0.05235 -0.03928 0.03970 13 1PY -0.01126 0.04169 0.19059 -0.27461 0.14608 14 1PZ 0.03394 0.03261 -0.05925 -0.00181 -0.11938 15 6 H 1S -0.01109 0.05068 0.13219 -0.19344 0.21886 16 7 C 1S -0.01595 0.07112 -0.00366 -0.02988 -0.22682 17 1PX 0.06137 -0.02006 0.05235 -0.03930 -0.03977 18 1PY -0.01126 -0.04168 -0.19060 0.27462 0.14600 19 1PZ -0.03394 0.03262 -0.05926 -0.00181 0.11943 20 8 H 1S 0.01109 0.05068 0.13220 -0.19346 -0.21881 21 9 C 1S 0.07174 0.01727 0.00272 -0.01916 -0.18661 22 1PX -0.01579 -0.02820 -0.03342 0.14174 0.15531 23 1PY 0.03303 0.02089 0.08748 -0.12470 -0.06105 24 1PZ 0.01638 0.04814 -0.15788 0.11498 0.05921 25 10 H 1S 0.04608 0.03559 0.00221 -0.09341 -0.17433 26 11 H 1S 0.02033 -0.02542 0.12981 -0.10583 -0.13092 27 12 C 1S -0.07174 0.01726 0.00271 -0.01915 0.18661 28 1PX 0.01578 -0.02819 -0.03340 0.14172 -0.15539 29 1PY 0.03304 -0.02088 -0.08750 0.12471 -0.06112 30 1PZ -0.01639 0.04814 -0.15787 0.11497 -0.05912 31 13 H 1S -0.02034 -0.02542 0.12980 -0.10583 0.13089 32 14 H 1S -0.04608 0.03558 0.00219 -0.09339 0.17440 33 15 C 1S -0.27163 -0.20034 0.02893 0.01951 0.05069 34 1PX 0.01413 0.22898 -0.09538 -0.07581 -0.08962 35 1PY -0.15790 0.15601 0.19405 0.04273 0.02622 36 1PZ 0.03573 0.19898 -0.14138 -0.07472 -0.03359 37 16 H 1S -0.18430 -0.16388 0.18370 0.06962 0.07863 38 17 C 1S 0.27164 -0.20032 0.02893 0.01951 -0.05068 39 1PX -0.01414 0.22899 -0.09538 -0.07581 0.08972 40 1PY -0.15790 -0.15600 -0.19406 -0.04274 0.02621 41 1PZ -0.03573 0.19898 -0.14137 -0.07471 0.03346 42 18 H 1S 0.18431 -0.16387 0.18370 0.06961 -0.07859 43 19 C 1S 0.16031 0.34142 0.05975 0.05936 -0.07528 44 1PX 0.26351 -0.08384 0.04791 0.10297 0.08385 45 1PY -0.15027 -0.01901 0.22545 0.18189 -0.14238 46 1PZ 0.18142 -0.04128 0.00937 -0.02018 0.06477 47 20 C 1S -0.16032 0.34141 0.05975 0.05937 0.07527 48 1PX -0.26350 -0.08386 0.04793 0.10298 -0.08373 49 1PY -0.15029 0.01900 -0.22543 -0.18189 -0.14237 50 1PZ -0.18141 -0.04129 0.00938 -0.02018 -0.06497 51 21 O 1S 0.00001 -0.29244 0.12318 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1PX 0.92120 13 1PY 0.99817 14 1PZ 0.91751 15 6 H 1S 0.86128 16 7 C 1S 1.24655 17 1PX 0.92120 18 1PY 0.99816 19 1PZ 0.91751 20 8 H 1S 0.86128 21 9 C 1S 1.21283 22 1PX 0.97702 23 1PY 0.94787 24 1PZ 1.00232 25 10 H 1S 0.90062 26 11 H 1S 0.90990 27 12 C 1S 1.21283 28 1PX 0.97702 29 1PY 0.94787 30 1PZ 1.00232 31 13 H 1S 0.90990 32 14 H 1S 0.90062 33 15 C 1S 1.24874 34 1PX 0.97694 35 1PY 0.95411 36 1PZ 1.02711 37 16 H 1S 0.82673 38 17 C 1S 1.24874 39 1PX 0.97692 40 1PY 0.95411 41 1PZ 1.02711 42 18 H 1S 0.82673 43 19 C 1S 1.23845 44 1PX 0.82392 45 1PY 0.83881 46 1PZ 0.77771 47 20 C 1S 1.23845 48 1PX 0.82393 49 1PY 0.83881 50 1PZ 0.77770 51 21 O 1S 1.88316 52 1PX 1.50355 53 1PY 1.18981 54 1PZ 1.68214 55 22 O 1S 1.91056 56 1PX 1.60600 57 1PY 1.25603 58 1PZ 1.49268 59 23 O 1S 1.91056 60 1PX 1.60603 61 1PY 1.25599 62 1PZ 1.49268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150353 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847285 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150354 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847285 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083418 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861279 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.083420 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861275 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140037 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900620 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909897 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140042 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909897 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900624 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206893 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826733 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206893 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826732 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678885 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678885 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258663 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265266 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265264 Mulliken charges: 1 1 C -0.150353 2 H 0.152715 3 C -0.150354 4 H 0.152715 5 C -0.083418 6 H 0.138721 7 C -0.083420 8 H 0.138725 9 C -0.140037 10 H 0.099380 11 H 0.090103 12 C -0.140042 13 H 0.090103 14 H 0.099376 15 C -0.206893 16 H 0.173267 17 C -0.206893 18 H 0.173268 19 C 0.321115 20 C 0.321115 21 O -0.258663 22 O -0.265266 23 O -0.265264 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002361 3 C 0.002361 5 C 0.055303 7 C 0.055304 9 C 0.049446 12 C 0.049438 15 C -0.033626 17 C -0.033625 19 C 0.321115 20 C 0.321115 21 O -0.258663 22 O -0.265266 23 O -0.265264 APT charges: 1 1 C -0.188995 2 H 0.147451 3 C -0.188988 4 H 0.147451 5 C -0.066506 6 H 0.098167 7 C -0.066501 8 H 0.098170 9 C -0.041900 10 H 0.050502 11 H 0.036083 12 C -0.041906 13 H 0.036085 14 H 0.050497 15 C -0.150693 16 H 0.116791 17 C -0.150709 18 H 0.116794 19 C 1.115000 20 C 1.115017 21 O -0.809754 22 O -0.711035 23 O -0.711024 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041544 3 C -0.041537 5 C 0.031661 7 C 0.031669 9 C 0.044686 12 C 0.044676 15 C -0.033901 17 C -0.033914 19 C 1.115000 20 C 1.115017 21 O -0.809754 22 O -0.711035 23 O -0.711024 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8572 Y= -0.0002 Z= -1.9277 Tot= 6.1662 N-N= 4.686216431591D+02 E-N=-8.394467379530D+02 KE=-4.711704012250D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.552760 -1.375343 2 O -1.458859 -1.329350 3 O -1.441145 -1.216358 4 O -1.366463 -1.144874 5 O -1.229859 -1.107351 6 O -1.193198 -1.116116 7 O -1.183028 -1.103149 8 O -0.969993 -0.881479 9 O -0.892939 -0.838910 10 O -0.870344 -0.818084 11 O -0.832184 -0.756423 12 O -0.810486 -0.750106 13 O -0.680802 -0.643566 14 O -0.660681 -0.628241 15 O -0.648518 -0.641992 16 O -0.643668 -0.595299 17 O -0.629220 -0.596534 18 O -0.600270 -0.573477 19 O -0.585629 -0.525010 20 O -0.571618 -0.501759 21 O -0.552367 -0.517265 22 O -0.546171 -0.515957 23 O -0.540529 -0.510719 24 O -0.529752 -0.515294 25 O -0.525063 -0.510250 26 O -0.480014 -0.467949 27 O -0.472916 -0.496350 28 O -0.458319 -0.447349 29 O -0.452964 -0.426350 30 O -0.445665 -0.441761 31 O -0.429011 -0.393958 32 O -0.423339 -0.394597 33 O -0.368432 -0.388059 34 O -0.345053 -0.389241 35 V -0.035699 -0.295900 36 V -0.020144 -0.298246 37 V 0.028717 -0.261585 38 V 0.056023 -0.225882 39 V 0.068499 -0.247487 40 V 0.069143 -0.244416 41 V 0.093908 -0.254604 42 V 0.106600 -0.209065 43 V 0.114133 -0.243350 44 V 0.116291 -0.246624 45 V 0.117534 -0.282052 46 V 0.128173 -0.301964 47 V 0.134128 -0.287897 48 V 0.138220 -0.203860 49 V 0.141649 -0.218979 50 V 0.143222 -0.266463 51 V 0.146257 -0.265039 52 V 0.150754 -0.270582 53 V 0.152054 -0.239426 54 V 0.155404 -0.249329 55 V 0.158260 -0.245567 56 V 0.161968 -0.216413 57 V 0.175014 -0.214908 58 V 0.183428 -0.171005 59 V 0.191505 -0.191138 60 V 0.197715 -0.109579 61 V 0.229120 -0.078742 62 V 0.232482 -0.087478 Total kinetic energy from orbitals=-4.711704012250D+01 Exact polarizability: 98.590 -0.002 121.594 -0.851 0.000 82.628 Approx polarizability: 66.326 -0.002 116.028 -0.817 0.000 72.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.4328 -1.3066 -0.9125 -0.2520 -0.0104 0.6251 Low frequencies --- 1.7918 62.4432 111.7427 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5136987 23.5695193 8.9852094 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 -- -806.4328 62.4432 111.7427 Red. masses -- 6.7020 4.3328 6.8013 Frc consts -- 2.5680 0.0100 0.0500 IR Inten -- 71.5598 1.5331 3.4385 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 2 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 3 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 4 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 5 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 6 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 7 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 8 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 9 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 10 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 11 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.06 0.00 0.06 12 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 13 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.06 0.00 0.06 14 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 15 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 16 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 17 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 18 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 19 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 20 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 21 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 22 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 -0.20 -0.01 0.15 23 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.20 0.01 0.15 4 5 6 A A A Frequencies -- 113.6089 166.3827 188.0440 Red. masses -- 7.1832 15.5200 2.2253 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2328 0.9926 0.4173 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 -0.04 0.05 0.00 -0.01 -0.02 0.08 0.00 2 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 0.09 -0.02 3 6 -0.07 0.08 0.04 0.05 0.00 -0.01 0.02 0.08 0.00 4 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 0.09 0.02 5 6 0.11 0.07 -0.06 0.02 0.00 -0.01 -0.09 0.05 0.03 6 1 0.24 0.05 -0.13 0.01 0.00 -0.01 -0.11 0.05 -0.03 7 6 -0.11 0.07 0.06 0.02 0.00 -0.01 0.09 0.05 -0.03 8 1 -0.24 0.05 0.13 0.01 0.00 -0.01 0.11 0.05 0.03 9 6 0.02 0.14 0.02 0.01 0.00 0.02 -0.13 -0.01 0.12 10 1 0.07 0.16 0.12 0.01 0.00 0.04 -0.11 -0.24 0.37 11 1 -0.06 0.16 0.02 -0.01 0.00 0.02 -0.38 0.17 0.18 12 6 -0.02 0.14 -0.02 0.01 0.00 0.02 0.13 -0.01 -0.12 13 1 0.06 0.16 -0.02 -0.01 0.00 0.02 0.38 0.17 -0.18 14 1 -0.07 0.16 -0.12 0.01 0.00 0.04 0.11 -0.24 -0.37 15 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 16 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 -0.06 -0.02 0.04 17 6 0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 18 1 0.02 -0.26 0.12 0.04 0.00 -0.04 0.06 -0.02 -0.04 19 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 -0.01 -0.03 0.00 20 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 0.01 -0.03 0.00 21 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 -0.03 0.00 22 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 -0.01 -0.04 0.01 23 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 0.01 -0.04 -0.01 7 8 9 A A A Frequencies -- 221.7805 241.4416 340.3415 Red. masses -- 4.0734 3.2215 3.0428 Frc consts -- 0.1180 0.1106 0.2077 IR Inten -- 4.6949 0.6167 0.4188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 -0.15 0.00 0.05 2 1 -0.24 0.00 0.26 0.24 0.00 -0.17 -0.31 0.00 0.14 3 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 -0.15 0.00 0.05 4 1 -0.24 0.00 0.26 -0.24 0.00 0.17 -0.31 0.00 0.14 5 6 0.10 0.00 0.09 0.16 -0.08 -0.15 0.08 -0.03 -0.07 6 1 0.14 0.00 0.11 0.16 -0.08 -0.20 0.21 -0.06 -0.15 7 6 0.10 0.00 0.09 -0.16 -0.08 0.15 0.08 0.03 -0.07 8 1 0.14 0.00 0.11 -0.16 -0.08 0.20 0.21 0.06 -0.15 9 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 -0.07 0.00 0.11 10 1 0.15 -0.01 -0.22 0.09 -0.13 0.35 0.03 0.00 0.33 11 1 0.36 0.00 -0.06 -0.28 0.01 0.08 -0.28 0.01 0.11 12 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 -0.07 0.00 0.11 13 1 0.36 0.00 -0.06 0.28 0.01 -0.08 -0.28 -0.01 0.11 14 1 0.15 0.01 -0.22 -0.09 -0.13 -0.35 0.03 0.00 0.33 15 6 -0.02 0.00 -0.07 0.00 0.07 0.01 0.09 0.00 -0.14 16 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 0.07 0.00 -0.13 17 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 0.09 0.00 -0.14 18 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 0.07 0.00 -0.13 19 6 -0.05 0.00 -0.05 0.03 0.05 0.02 0.04 0.00 -0.06 20 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 0.04 0.00 -0.06 21 8 -0.07 0.00 -0.02 0.00 0.03 0.00 -0.03 0.00 0.03 22 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 0.03 0.02 0.04 23 8 -0.10 0.02 -0.05 0.05 0.03 0.04 0.03 -0.02 0.04 10 11 12 A A A Frequencies -- 392.2907 447.5199 492.3868 Red. masses -- 10.8456 7.7057 2.1132 Frc consts -- 0.9834 0.9093 0.3019 IR Inten -- 18.4984 0.2211 0.3115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 -0.03 0.02 0.00 0.17 -0.01 -0.08 2 1 -0.07 0.00 -0.01 -0.10 0.06 0.02 0.53 -0.06 -0.26 3 6 -0.04 0.00 -0.03 0.03 0.02 0.00 -0.17 -0.01 0.08 4 1 -0.07 0.00 -0.01 0.10 0.06 -0.02 -0.53 -0.06 0.26 5 6 0.03 -0.01 -0.06 0.06 0.00 -0.07 -0.09 0.03 0.06 6 1 0.10 -0.02 -0.12 0.02 0.02 -0.02 -0.13 0.03 0.06 7 6 0.03 0.01 -0.06 -0.06 0.00 0.07 0.09 0.03 -0.06 8 1 0.10 0.02 -0.12 -0.02 0.02 0.02 0.13 0.03 -0.06 9 6 -0.05 0.00 0.05 0.00 0.04 -0.03 -0.01 -0.01 -0.01 10 1 0.01 0.00 0.18 0.02 0.08 -0.01 -0.09 -0.01 -0.19 11 1 -0.17 0.01 0.05 -0.03 0.01 -0.04 0.14 -0.04 -0.02 12 6 -0.05 0.00 0.05 0.00 0.04 0.03 0.01 -0.01 0.01 13 1 -0.17 -0.01 0.05 0.03 0.01 0.04 -0.14 -0.04 0.02 14 1 0.01 0.00 0.18 -0.02 0.08 0.01 0.09 -0.01 0.19 15 6 0.17 -0.02 0.10 -0.20 0.02 0.32 0.00 0.01 0.02 16 1 0.20 0.01 0.11 -0.09 0.18 0.37 -0.03 0.05 0.07 17 6 0.17 0.02 0.10 0.20 0.02 -0.32 0.00 0.01 -0.02 18 1 0.20 -0.01 0.11 0.09 0.18 -0.37 0.03 0.05 -0.07 19 6 0.14 -0.01 0.11 -0.13 -0.08 0.29 0.00 -0.01 0.02 20 6 0.14 0.01 0.11 0.13 -0.08 -0.29 0.00 -0.01 -0.02 21 8 0.25 0.00 0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 22 8 -0.32 -0.28 -0.22 0.03 0.01 0.16 0.01 0.00 0.02 23 8 -0.32 0.28 -0.22 -0.03 0.01 -0.16 -0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 549.6569 583.2023 600.5859 Red. masses -- 6.4140 5.5390 5.4332 Frc consts -- 1.1417 1.1100 1.1547 IR Inten -- 11.8660 0.8280 0.7992 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.06 0.10 0.18 0.17 -0.11 0.02 -0.19 2 1 -0.05 0.02 0.12 0.09 0.04 0.26 -0.15 -0.19 -0.01 3 6 -0.01 0.06 -0.06 -0.10 0.18 -0.17 -0.11 -0.02 -0.19 4 1 0.05 0.02 -0.12 -0.09 0.04 -0.26 -0.15 0.19 -0.01 5 6 0.04 0.02 0.04 0.09 0.06 0.12 0.05 0.31 -0.02 6 1 -0.03 0.02 -0.02 -0.06 0.06 -0.06 0.07 0.30 0.00 7 6 -0.04 0.02 -0.04 -0.09 0.06 -0.12 0.05 -0.31 -0.02 8 1 0.03 0.02 0.02 0.06 0.06 0.06 0.07 -0.30 0.00 9 6 0.06 -0.09 0.06 0.18 -0.20 0.12 0.15 0.03 0.11 10 1 0.08 -0.10 0.12 0.19 -0.14 0.08 0.16 -0.13 0.28 11 1 0.05 -0.05 0.07 0.28 -0.17 0.12 -0.11 -0.03 0.08 12 6 -0.06 -0.09 -0.06 -0.18 -0.20 -0.12 0.15 -0.03 0.11 13 1 -0.05 -0.05 -0.07 -0.28 -0.17 -0.12 -0.11 0.03 0.08 14 1 -0.08 -0.10 -0.12 -0.19 -0.14 -0.08 0.16 0.13 0.28 15 6 0.19 0.13 0.01 -0.06 -0.05 0.02 -0.04 -0.01 0.05 16 1 0.32 0.33 0.11 -0.12 -0.09 0.01 -0.06 0.00 0.06 17 6 -0.19 0.13 -0.01 0.06 -0.05 -0.02 -0.04 0.01 0.05 18 1 -0.32 0.33 -0.11 0.12 -0.09 -0.01 -0.06 0.00 0.06 19 6 0.23 -0.13 0.04 -0.09 0.04 0.00 -0.07 0.00 0.08 20 6 -0.23 -0.13 -0.04 0.09 0.04 0.00 -0.07 0.00 0.08 21 8 0.00 -0.20 0.00 0.00 0.06 0.00 0.01 0.00 -0.06 22 8 0.19 0.09 0.09 -0.05 -0.03 -0.02 0.02 0.01 -0.02 23 8 -0.19 0.09 -0.09 0.05 -0.03 0.02 0.02 -0.01 -0.02 16 17 18 A A A Frequencies -- 677.8540 698.3415 732.3203 Red. masses -- 7.2715 12.1319 5.9007 Frc consts -- 1.9685 3.4859 1.8645 IR Inten -- 6.6267 1.3995 5.9360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.05 0.00 0.00 -0.01 -0.01 0.00 0.01 2 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.01 3 6 -0.01 0.01 -0.05 0.00 0.00 -0.01 0.01 0.00 -0.01 4 1 -0.02 0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 -0.01 5 6 -0.03 0.11 0.02 0.00 0.02 0.00 -0.03 -0.01 0.02 6 1 -0.21 0.15 0.18 0.00 0.02 0.02 0.15 -0.05 -0.12 7 6 -0.03 -0.11 0.02 0.00 -0.02 0.00 0.03 -0.01 -0.02 8 1 -0.21 -0.15 0.18 0.00 -0.02 0.02 -0.15 -0.05 0.12 9 6 0.02 0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.02 10 1 -0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 11 1 0.03 -0.04 0.00 0.01 0.00 0.00 0.02 0.03 0.03 12 6 0.02 -0.01 0.02 0.01 0.00 0.00 0.01 0.00 -0.02 13 1 0.03 0.04 0.00 0.01 0.00 0.00 -0.02 0.03 -0.03 14 1 -0.02 0.01 -0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 15 6 -0.05 0.03 0.11 -0.11 -0.03 -0.04 0.22 -0.17 -0.11 16 1 -0.31 -0.09 0.15 0.01 0.25 0.13 0.41 -0.19 -0.20 17 6 -0.05 -0.03 0.11 -0.11 0.03 -0.04 -0.22 -0.17 0.11 18 1 -0.31 0.09 0.15 0.01 -0.25 0.13 -0.41 -0.19 0.20 19 6 0.26 0.04 -0.36 0.06 -0.39 -0.06 -0.09 0.05 0.31 20 6 0.26 -0.04 -0.36 0.06 0.39 -0.06 0.09 0.05 -0.31 21 8 -0.13 0.00 0.18 0.33 0.00 0.26 0.00 0.02 0.00 22 8 -0.05 -0.06 0.09 -0.13 0.37 -0.06 -0.09 0.10 0.03 23 8 -0.05 0.06 0.09 -0.13 -0.37 -0.06 0.09 0.10 -0.03 19 20 21 A A A Frequencies -- 773.3454 800.3266 801.8297 Red. masses -- 6.3594 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2955 0.9457 62.5389 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 2 1 -0.04 -0.03 0.01 -0.12 -0.02 0.07 0.40 -0.06 -0.22 3 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 4 1 0.04 -0.03 -0.01 -0.12 0.02 0.07 0.40 0.06 -0.22 5 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 6 1 -0.13 0.05 0.12 -0.06 0.05 0.03 0.39 -0.08 -0.27 7 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 8 1 0.13 0.05 -0.12 -0.06 -0.05 0.03 0.39 0.08 -0.27 9 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 10 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 11 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 12 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 13 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 14 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 15 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 16 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.07 -0.01 0.06 17 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 18 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.07 0.01 0.06 19 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 21 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6801 895.8333 974.0053 Red. masses -- 1.5251 1.1396 1.5954 Frc consts -- 0.6954 0.5388 0.8918 IR Inten -- 1.6589 15.7522 0.1907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.08 -0.05 -0.01 0.04 0.10 0.04 0.03 2 1 0.17 0.01 -0.01 0.35 -0.05 -0.18 -0.22 0.05 0.21 3 6 0.01 0.04 -0.08 -0.05 0.01 0.04 -0.10 0.04 -0.03 4 1 -0.17 0.01 0.01 0.35 0.05 -0.18 0.22 0.05 -0.21 5 6 -0.02 -0.08 0.02 -0.02 0.02 0.01 0.01 -0.08 -0.01 6 1 0.45 -0.18 -0.37 -0.21 0.06 0.19 -0.32 -0.01 0.14 7 6 0.02 -0.08 -0.02 -0.02 -0.02 0.01 -0.01 -0.08 0.01 8 1 -0.45 -0.18 0.37 -0.21 -0.06 0.19 0.32 -0.01 -0.14 9 6 -0.07 0.02 0.01 0.02 0.00 -0.01 -0.07 0.03 0.01 10 1 -0.15 0.02 -0.20 0.01 -0.11 0.09 -0.12 0.03 -0.14 11 1 0.12 0.02 0.01 -0.06 0.09 0.03 0.09 0.07 0.02 12 6 0.07 0.02 -0.01 0.02 0.00 -0.01 0.07 0.03 -0.01 13 1 -0.12 0.02 -0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02 14 1 0.15 0.02 0.19 0.01 0.11 0.09 0.12 0.03 0.14 15 6 -0.01 0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 0.01 16 1 0.02 0.06 0.00 0.35 -0.09 -0.31 0.30 -0.15 -0.31 17 6 0.01 0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01 18 1 -0.01 0.06 0.00 0.35 0.09 -0.31 -0.30 -0.15 0.31 19 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 20 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 22 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 980.7599 982.9060 995.1572 Red. masses -- 1.3121 1.4264 1.9000 Frc consts -- 0.7436 0.8119 1.1086 IR Inten -- 1.7844 6.1704 0.0642 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.11 -0.02 -0.07 -0.04 -0.06 -0.08 2 1 -0.19 0.01 0.14 -0.49 0.03 0.26 -0.10 -0.08 -0.02 3 6 0.05 0.00 0.00 -0.11 -0.02 0.07 0.04 -0.06 0.08 4 1 -0.19 -0.01 0.15 0.49 0.03 -0.26 0.10 -0.08 0.02 5 6 -0.06 0.04 0.05 -0.02 0.02 0.01 0.00 0.12 0.00 6 1 0.38 -0.05 -0.23 0.20 -0.03 -0.14 0.26 0.06 -0.14 7 6 -0.06 -0.04 0.05 0.02 0.02 -0.01 0.00 0.12 0.00 8 1 0.38 0.05 -0.23 -0.20 -0.03 0.14 -0.26 0.06 0.14 9 6 -0.01 0.03 -0.03 -0.02 0.00 0.01 0.00 -0.04 0.08 10 1 -0.07 -0.16 0.01 -0.04 -0.01 -0.06 -0.11 -0.13 -0.14 11 1 -0.05 0.18 0.03 0.02 -0.03 0.00 0.24 -0.06 0.08 12 6 -0.01 -0.03 -0.03 0.02 -0.01 -0.01 0.00 -0.04 -0.08 13 1 -0.05 -0.18 0.03 -0.02 -0.03 0.00 -0.24 -0.06 -0.08 14 1 -0.07 0.16 0.01 0.04 -0.01 0.06 0.11 -0.13 0.14 15 6 -0.01 0.00 0.03 0.03 0.00 -0.02 -0.06 0.01 0.04 16 1 0.24 -0.18 -0.27 -0.22 0.11 0.22 0.33 -0.15 -0.31 17 6 -0.01 0.00 0.03 -0.03 0.00 0.02 0.06 0.01 -0.04 18 1 0.24 0.18 -0.27 0.22 0.11 -0.22 -0.33 -0.15 0.31 19 6 0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 20 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.01 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7398 1060.3987 1071.3679 Red. masses -- 2.1778 1.6520 1.9842 Frc consts -- 1.4383 1.0945 1.3419 IR Inten -- 1.7676 2.3218 7.1399 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 -0.05 0.00 -0.04 0.02 0.00 0.00 2 1 0.09 -0.16 0.08 -0.03 0.20 -0.18 -0.03 0.02 0.02 3 6 0.01 0.02 0.02 0.05 0.00 0.04 -0.02 0.00 0.00 4 1 0.09 0.16 0.08 0.03 0.20 0.18 0.03 0.02 -0.02 5 6 0.07 0.07 0.02 0.04 -0.04 -0.04 -0.04 -0.01 0.02 6 1 0.25 0.09 0.45 -0.22 0.01 0.08 0.04 -0.03 -0.04 7 6 0.07 -0.07 0.02 -0.04 -0.04 0.04 0.04 -0.01 -0.02 8 1 0.25 -0.09 0.45 0.21 0.01 -0.08 -0.04 -0.03 0.04 9 6 -0.10 0.14 -0.07 -0.01 0.01 0.12 0.03 0.00 -0.04 10 1 -0.08 0.17 -0.08 -0.11 0.07 -0.20 0.09 0.00 0.15 11 1 -0.08 0.18 -0.04 0.40 0.13 0.16 -0.11 0.04 -0.02 12 6 -0.10 -0.14 -0.07 0.01 0.01 -0.12 -0.03 0.00 0.04 13 1 -0.08 -0.18 -0.04 -0.40 0.13 -0.16 0.11 0.04 0.02 14 1 -0.08 -0.17 -0.08 0.11 0.08 0.20 -0.09 0.00 -0.15 15 6 -0.03 0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 0.09 16 1 -0.05 0.20 0.11 -0.06 0.19 0.22 0.56 0.30 0.08 17 6 -0.03 -0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 -0.09 18 1 -0.05 -0.20 0.11 0.06 0.19 -0.22 -0.56 0.30 -0.08 19 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.05 20 6 0.01 -0.01 0.02 0.01 -0.01 0.01 0.03 -0.03 0.05 21 8 0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 22 8 0.01 -0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 23 8 0.01 0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0577 1099.5369 1099.7040 Red. masses -- 1.6009 2.3279 1.7799 Frc consts -- 1.1290 1.6582 1.2682 IR Inten -- 5.1867 7.7829 13.9623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 2 1 -0.02 0.03 -0.01 0.00 -0.01 0.00 -0.14 0.34 -0.19 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 4 1 -0.02 -0.03 -0.01 0.00 0.02 0.01 0.14 0.34 0.19 5 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 0.03 6 1 0.03 -0.03 -0.16 0.03 0.00 0.05 0.05 -0.11 -0.16 7 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 -0.03 8 1 0.03 0.03 -0.16 0.03 0.00 0.05 -0.05 -0.11 0.16 9 6 0.03 -0.03 0.02 -0.01 0.02 0.00 0.10 0.01 0.02 10 1 -0.05 -0.19 -0.01 0.01 0.03 0.03 0.23 0.18 0.22 11 1 0.06 0.05 0.05 0.01 0.03 0.01 0.08 0.25 0.10 12 6 0.03 0.03 0.02 -0.01 -0.02 -0.01 -0.10 0.01 -0.02 13 1 0.06 -0.05 0.05 0.01 -0.03 0.00 -0.08 0.25 -0.10 14 1 -0.05 0.19 -0.01 0.01 -0.03 0.03 -0.23 0.18 -0.22 15 6 -0.11 0.03 -0.06 0.12 0.01 0.10 -0.04 0.02 0.01 16 1 0.27 0.55 0.16 0.43 0.42 0.28 0.01 -0.12 -0.14 17 6 -0.11 -0.03 -0.06 0.12 -0.01 0.10 0.04 0.02 -0.01 18 1 0.27 -0.55 0.16 0.43 -0.42 0.28 -0.02 -0.12 0.14 19 6 0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 0.01 0.00 20 6 0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 0.01 0.00 21 8 0.03 0.00 0.02 -0.16 0.00 -0.10 0.00 -0.06 0.00 22 8 0.02 -0.05 0.02 -0.04 0.06 -0.02 0.00 0.02 0.00 23 8 0.02 0.05 0.02 -0.04 -0.06 -0.02 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1165.4617 1170.7364 1182.0121 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6761 1.5636 0.7490 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 -0.04 2 1 0.03 0.01 0.05 0.01 -0.05 0.02 -0.13 0.38 -0.25 3 6 0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 -0.04 4 1 0.03 -0.01 0.05 -0.01 -0.05 -0.02 -0.13 -0.38 -0.25 5 6 -0.01 0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 0.01 6 1 -0.05 0.03 -0.19 -0.09 0.00 -0.12 0.28 -0.05 0.34 7 6 -0.01 -0.04 0.02 0.02 0.00 0.00 -0.05 0.04 0.01 8 1 -0.05 -0.03 -0.19 0.09 0.00 0.12 0.28 0.05 0.34 9 6 0.00 0.00 -0.05 -0.04 0.00 0.07 0.04 0.02 0.02 10 1 0.22 0.36 0.16 0.16 0.51 0.07 0.12 0.14 0.11 11 1 -0.26 -0.35 -0.19 -0.05 -0.41 -0.09 0.00 -0.11 -0.03 12 6 0.00 0.00 -0.05 0.04 0.00 -0.07 0.04 -0.02 0.02 13 1 -0.26 0.35 -0.19 0.05 -0.41 0.09 0.00 0.11 -0.03 14 1 0.22 -0.36 0.16 -0.16 0.51 -0.07 0.12 -0.14 0.11 15 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 16 1 0.12 0.06 -0.03 0.03 0.00 -0.01 0.06 0.00 -0.04 17 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 18 1 0.12 -0.06 -0.03 -0.03 0.00 0.01 0.06 0.00 -0.04 19 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5363 1204.0998 1208.9226 Red. masses -- 1.4138 1.1494 3.0681 Frc consts -- 1.2025 0.9819 2.6419 IR Inten -- 1.1212 33.0945 234.0259 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 2 1 -0.04 0.56 -0.24 0.06 -0.30 0.15 0.02 -0.14 0.08 3 6 0.02 -0.05 0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 4 1 -0.04 -0.56 -0.24 -0.06 -0.30 -0.15 -0.02 -0.14 -0.08 5 6 0.03 0.08 -0.02 -0.01 0.01 -0.02 -0.02 0.00 0.00 6 1 -0.14 0.09 -0.15 -0.33 0.01 -0.46 -0.18 0.00 -0.31 7 6 0.03 -0.08 -0.02 0.01 0.01 0.02 0.02 0.00 0.00 8 1 -0.14 -0.09 -0.15 0.33 0.01 0.46 0.18 0.00 0.31 9 6 -0.02 0.04 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 10 1 -0.13 -0.12 -0.13 0.01 -0.01 0.00 0.03 0.04 0.01 11 1 -0.02 0.08 0.01 0.06 0.21 0.06 0.02 0.13 0.04 12 6 -0.02 -0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 13 1 -0.02 -0.08 0.01 -0.06 0.21 -0.06 -0.02 0.13 -0.04 14 1 -0.13 0.12 -0.13 -0.01 -0.01 0.00 -0.03 0.04 -0.01 15 6 0.02 0.01 0.00 0.01 -0.01 0.01 -0.01 0.05 -0.02 16 1 -0.07 0.01 0.04 0.04 0.08 0.06 -0.33 -0.33 -0.16 17 6 0.02 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.05 0.02 18 1 -0.07 -0.01 0.04 -0.04 0.08 -0.06 0.33 -0.33 0.16 19 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.12 -0.14 0.10 20 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.12 -0.14 -0.10 21 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 23 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 40 41 42 A A A Frequencies -- 1240.4235 1306.5366 1335.6754 Red. masses -- 1.1164 2.8468 1.3215 Frc consts -- 1.0121 2.8632 1.3891 IR Inten -- 2.6943 10.9626 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.01 -0.06 0.04 2 1 -0.02 0.04 -0.03 0.01 -0.08 0.05 -0.07 0.39 -0.22 3 6 -0.01 -0.01 -0.02 0.00 0.01 0.01 -0.01 -0.06 -0.04 4 1 -0.02 -0.04 -0.03 -0.01 -0.08 -0.05 0.07 0.39 0.22 5 6 0.00 -0.02 0.01 -0.02 0.00 0.00 0.05 0.02 0.06 6 1 -0.17 -0.01 -0.20 0.05 -0.01 0.02 -0.21 0.02 -0.30 7 6 0.00 0.02 0.01 0.02 0.00 0.00 -0.05 0.02 -0.06 8 1 -0.17 0.01 -0.20 -0.05 -0.01 -0.02 0.21 0.02 0.30 9 6 0.00 0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 10 1 0.19 0.35 0.16 0.04 0.03 0.05 -0.11 -0.21 -0.07 11 1 0.25 0.39 0.14 0.02 0.01 0.01 -0.15 -0.22 -0.10 12 6 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 13 1 0.25 -0.39 0.14 -0.02 0.01 -0.01 0.15 -0.22 0.10 14 1 0.19 -0.35 0.16 -0.04 0.03 -0.05 0.11 -0.21 0.07 15 6 -0.02 -0.01 0.00 -0.19 -0.08 -0.16 -0.01 -0.01 -0.01 16 1 0.03 0.00 -0.02 0.23 0.56 0.17 0.03 0.04 0.01 17 6 -0.02 0.01 0.00 0.19 -0.08 0.16 0.01 -0.01 0.01 18 1 0.03 0.00 -0.02 -0.23 0.56 -0.17 -0.03 0.04 -0.01 19 6 0.00 0.00 0.00 0.08 -0.04 0.05 0.01 0.00 0.00 20 6 0.00 0.00 0.00 -0.08 -0.04 -0.05 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4345 1391.4807 1403.8581 Red. masses -- 1.1131 8.0488 1.4326 Frc consts -- 1.2697 9.1820 1.6635 IR Inten -- 2.6359 207.6240 10.5583 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 2 1 -0.01 0.04 -0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 3 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 4 1 0.01 0.04 0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 5 6 0.01 0.02 0.01 0.00 -0.01 0.01 0.02 0.04 0.00 6 1 0.02 0.01 0.01 -0.03 -0.01 -0.02 0.10 0.04 0.10 7 6 -0.01 0.02 -0.01 0.00 0.01 0.01 0.02 -0.04 0.00 8 1 -0.02 0.01 -0.01 -0.03 0.01 -0.02 0.10 -0.04 0.10 9 6 0.03 -0.05 0.02 0.02 0.01 0.01 -0.08 -0.08 -0.05 10 1 -0.07 0.25 -0.41 -0.02 0.08 -0.14 0.11 -0.17 0.42 11 1 -0.44 0.24 0.08 -0.15 0.06 0.02 0.48 -0.12 -0.03 12 6 -0.03 -0.05 -0.02 0.02 0.00 0.01 -0.08 0.08 -0.05 13 1 0.44 0.24 -0.08 -0.16 -0.06 0.02 0.48 0.12 -0.03 14 1 0.07 0.25 0.41 -0.02 -0.08 -0.14 0.11 0.17 0.42 15 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 16 1 0.03 0.02 0.00 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 17 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 18 1 -0.03 0.02 0.00 -0.23 0.24 -0.18 -0.04 0.02 0.00 19 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 20 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 21 8 0.00 0.00 0.00 -0.28 0.00 -0.19 -0.01 0.00 -0.01 22 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2420 1441.4074 1480.0311 Red. masses -- 2.1034 2.3167 5.6587 Frc consts -- 2.4577 2.8359 7.3031 IR Inten -- 1.5167 3.1193 98.1985 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.05 -0.04 0.04 -0.14 0.08 2 1 0.00 -0.07 0.03 0.03 -0.24 0.13 0.05 -0.06 0.01 3 6 0.00 0.01 0.00 0.01 0.05 0.04 0.04 0.14 0.08 4 1 0.00 0.07 0.03 -0.03 -0.24 -0.13 0.05 0.06 0.01 5 6 -0.03 -0.05 -0.01 -0.07 -0.08 -0.04 -0.15 0.06 -0.07 6 1 -0.18 -0.04 -0.16 0.01 -0.07 0.06 0.12 0.01 -0.11 7 6 -0.03 0.05 -0.01 0.07 -0.08 0.04 -0.15 -0.06 -0.07 8 1 -0.18 0.04 -0.16 -0.01 -0.07 -0.06 0.12 -0.01 -0.11 9 6 0.03 0.21 0.02 0.14 0.11 0.11 0.05 0.00 0.02 10 1 -0.05 -0.34 0.24 -0.17 -0.30 -0.19 0.13 0.16 0.09 11 1 0.21 -0.37 -0.16 -0.26 -0.35 -0.10 0.08 0.10 0.05 12 6 0.03 -0.21 0.02 -0.14 0.11 -0.11 0.05 0.00 0.02 13 1 0.21 0.37 -0.16 0.26 -0.35 0.10 0.08 -0.10 0.05 14 1 -0.05 0.34 0.24 0.17 -0.30 0.19 0.13 -0.16 0.09 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 -0.04 16 1 -0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.43 0.07 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 -0.04 18 1 -0.02 0.01 0.00 0.00 -0.01 0.01 -0.43 -0.07 -0.01 19 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 20 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 21 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 49 50 51 A A A Frequencies -- 1544.9432 1672.4720 1695.3622 Red. masses -- 4.5389 9.5411 8.4342 Frc consts -- 6.3830 15.7241 14.2831 IR Inten -- 2.8018 13.5472 18.2361 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.24 0.11 -0.07 0.43 -0.17 0.14 -0.19 0.31 2 1 0.13 -0.15 0.32 -0.02 0.02 0.06 0.04 0.30 0.00 3 6 0.05 -0.24 0.11 -0.07 -0.43 -0.17 -0.14 -0.19 -0.31 4 1 0.13 0.15 0.32 -0.02 -0.02 0.06 -0.04 0.30 0.00 5 6 -0.15 0.01 -0.23 0.12 -0.13 0.17 -0.21 0.13 -0.34 6 1 0.19 0.05 0.34 0.04 -0.10 0.12 0.11 0.15 0.08 7 6 -0.15 -0.01 -0.23 0.12 0.13 0.17 0.21 0.13 0.34 8 1 0.19 -0.05 0.34 0.04 0.10 0.12 -0.11 0.15 -0.08 9 6 0.06 0.03 0.06 -0.03 0.01 -0.01 0.07 0.01 0.06 10 1 0.05 0.09 0.01 -0.07 -0.09 -0.06 0.03 0.01 0.04 11 1 0.10 0.13 0.07 -0.10 -0.08 -0.03 0.14 0.05 0.04 12 6 0.06 -0.03 0.06 -0.03 -0.01 -0.01 -0.07 0.01 -0.06 13 1 0.10 -0.13 0.07 -0.10 0.08 -0.03 -0.14 0.05 -0.04 14 1 0.05 -0.09 0.01 -0.07 0.09 -0.06 -0.03 0.01 -0.04 15 6 -0.01 -0.06 0.00 -0.01 0.33 0.03 0.02 -0.01 0.00 16 1 0.01 -0.01 0.04 -0.04 0.05 -0.21 -0.05 0.01 0.04 17 6 -0.01 0.06 0.00 -0.01 -0.33 0.03 -0.02 0.00 0.00 18 1 0.01 0.01 0.04 -0.04 -0.05 -0.21 0.05 0.01 -0.04 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3492 2175.7794 2985.5517 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1667 35.9182 5.7043 IR Inten -- 616.7980 199.8147 0.5079 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 10 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 0.20 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 14 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 -0.20 15 6 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 16 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 17 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 18 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 19 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 20 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 23 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0699 3078.3831 3079.2727 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8770 IR Inten -- 11.2902 6.3389 2.0286 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.03 0.03 10 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 -0.36 0.13 0.18 11 1 0.00 0.14 -0.36 -0.04 -0.19 0.55 0.04 0.18 -0.53 12 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 13 1 0.00 -0.14 -0.36 -0.04 0.19 0.55 -0.04 0.18 0.53 14 1 0.51 0.20 -0.21 0.34 0.12 -0.17 0.36 0.13 -0.18 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4682 3165.4354 3179.5100 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6680 10.5058 46.0421 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.01 0.00 0.01 -0.02 -0.03 -0.04 2 1 -0.07 -0.08 -0.12 -0.08 -0.10 -0.14 0.31 0.35 0.51 3 6 -0.01 0.01 -0.01 0.01 0.00 0.01 0.02 -0.03 0.04 4 1 0.07 -0.08 0.12 -0.08 0.10 -0.14 -0.31 0.35 -0.51 5 6 -0.01 -0.05 0.01 -0.01 -0.05 0.01 0.00 -0.01 0.00 6 1 0.09 0.67 -0.07 0.10 0.67 -0.07 0.02 0.16 -0.02 7 6 0.01 -0.05 -0.01 -0.01 0.05 0.01 0.00 -0.01 0.00 8 1 -0.10 0.68 0.07 0.09 -0.67 -0.07 -0.02 0.16 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8798 3220.1784 3226.9887 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8646 52.8103 86.2501 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 5 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 7 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 16 1 0.01 -0.02 0.02 0.28 -0.42 0.50 0.27 -0.42 0.50 17 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 18 1 0.01 0.02 0.02 -0.27 -0.42 -0.50 0.27 0.42 0.50 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.841372103.205362772.47257 X 0.99984 0.00000 0.01763 Y 0.00000 1.00000 0.00000 Z -0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85809 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.3 (Joules/Mol) 116.08851 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.84 160.77 163.46 239.39 270.55 (Kelvin) 319.09 347.38 489.67 564.42 643.88 708.43 790.83 839.10 864.11 975.28 1004.76 1053.64 1112.67 1151.49 1153.65 1265.66 1288.90 1401.37 1411.09 1414.18 1431.81 1523.29 1525.68 1541.46 1574.10 1581.99 1582.23 1676.84 1684.43 1700.65 1728.74 1732.43 1739.37 1784.69 1879.81 1921.74 2001.96 2002.03 2019.84 2026.14 2073.86 2129.43 2222.83 2406.31 2439.25 3020.49 3130.46 4295.54 4327.94 4429.10 4430.38 4552.96 4554.35 4574.60 4589.52 4633.11 4642.91 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.378 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340039D-68 -68.468471 -157.654482 Total V=0 0.421595D+17 16.624895 38.280236 Vib (Bot) 0.351633D-82 -82.453910 -189.857144 Vib (Bot) 1 0.330609D+01 0.519315 1.195767 Vib (Bot) 2 0.183220D+01 0.262974 0.605519 Vib (Bot) 3 0.180138D+01 0.255604 0.588550 Vib (Bot) 4 0.121264D+01 0.083730 0.192796 Vib (Bot) 5 0.106508D+01 0.027383 0.063051 Vib (Bot) 6 0.891222D+00 -0.050014 -0.115162 Vib (Bot) 7 0.811591D+00 -0.090663 -0.208759 Vib (Bot) 8 0.545467D+00 -0.263232 -0.606114 Vib (Bot) 9 0.456897D+00 -0.340182 -0.783298 Vib (Bot) 10 0.383965D+00 -0.415708 -0.957204 Vib (Bot) 11 0.336037D+00 -0.473613 -1.090533 Vib (Bot) 12 0.285604D+00 -0.544236 -1.253149 Vib (Bot) 13 0.260447D+00 -0.584281 -1.345357 Vib (Bot) 14 0.248474D+00 -0.604720 -1.392419 Vib (V=0) 0.435970D+03 2.639457 6.077573 Vib (V=0) 1 0.384369D+01 0.584748 1.346433 Vib (V=0) 2 0.239920D+01 0.380067 0.875136 Vib (V=0) 3 0.236948D+01 0.374653 0.862670 Vib (V=0) 4 0.181167D+01 0.258080 0.594250 Vib (V=0) 5 0.167660D+01 0.224431 0.516770 Vib (V=0) 6 0.152190D+01 0.182386 0.419959 Vib (V=0) 7 0.145325D+01 0.162339 0.373800 Vib (V=0) 8 0.123996D+01 0.093406 0.215075 Vib (V=0) 9 0.117731D+01 0.070892 0.163236 Vib (V=0) 10 0.113042D+01 0.053240 0.122589 Vib (V=0) 11 0.110243D+01 0.042351 0.097516 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026846 0.061816 Vib (V=0) 14 0.105834D+01 0.024624 0.056698 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103543D+07 6.015123 13.850332 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005932 0.000014811 -0.000000129 2 1 0.000002002 0.000000693 -0.000000190 3 6 0.000000093 -0.000010568 -0.000004656 4 1 0.000000556 -0.000000917 -0.000000232 5 6 -0.000003469 -0.000003823 0.000002170 6 1 -0.000000575 -0.000001618 -0.000000186 7 6 -0.000000862 -0.000006013 0.000003487 8 1 0.000000036 -0.000000535 -0.000000222 9 6 -0.000001954 0.000003462 -0.000003117 10 1 0.000000145 0.000000404 0.000000045 11 1 0.000001222 0.000000169 0.000000089 12 6 0.000004509 0.000004288 -0.000002680 13 1 -0.000001914 -0.000000028 0.000000503 14 1 -0.000000282 0.000000279 0.000000265 15 6 -0.000000430 -0.000003272 0.000004867 16 1 0.000000779 -0.000000648 0.000000334 17 6 -0.000000775 0.000003173 0.000008242 18 1 -0.000002505 -0.000000732 -0.000002148 19 6 0.000001112 0.000003163 -0.000003186 20 6 0.000007509 -0.000001690 -0.000001962 21 8 0.000000458 -0.000000944 -0.000003431 22 8 -0.000000406 0.000000307 0.000001081 23 8 0.000000681 0.000000041 0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014811 RMS 0.000003364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.25792 0.00075 0.00298 0.00340 0.00466 Eigenvalues --- 0.00931 0.00995 0.01145 0.01650 0.01706 Eigenvalues --- 0.02935 0.03025 0.03834 0.03913 0.04343 Eigenvalues --- 0.04619 0.04768 0.05302 0.05523 0.05532 Eigenvalues --- 0.05631 0.06251 0.06625 0.07485 0.08463 Eigenvalues --- 0.09156 0.10033 0.11305 0.11864 0.12964 Eigenvalues --- 0.15001 0.16144 0.17487 0.19885 0.21555 Eigenvalues --- 0.22725 0.23167 0.25782 0.26000 0.26865 Eigenvalues --- 0.29100 0.33851 0.43759 0.44609 0.56156 Eigenvalues --- 0.63970 0.63981 0.70189 0.76449 0.77029 Eigenvalues --- 0.77335 0.82120 0.86385 0.94024 0.94876 Eigenvalues --- 0.95530 0.95815 1.09925 1.23556 1.35542 Eigenvalues --- 1.35973 2.24403 2.38262 Eigenvalue 1 is -2.58D-01 should be greater than 0.000000 Eigenvector: Z17 Z15 X15 X17 Z7 1 0.34083 0.34082 0.33294 0.33292 -0.32535 Z5 X5 X7 Y15 Y17 1 -0.32535 -0.30841 -0.30839 -0.15793 0.15792 Angle between quadratic step and forces= 76.65 degrees. Linear search not attempted -- first point. TrRot= 0.000003 0.000000 0.000001 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.59900 -0.00001 0.00000 -0.00007 -0.00007 1.59894 Y1 -1.32026 0.00001 0.00000 0.00004 0.00003 -1.32022 Z1 2.71372 0.00000 0.00000 -0.00001 0.00000 2.71372 X2 0.65966 0.00000 0.00000 -0.00006 -0.00006 0.65959 Y2 -2.37059 0.00000 0.00000 0.00005 0.00005 -2.37054 Z2 4.24356 0.00000 0.00000 0.00000 0.00001 4.24356 X3 1.59890 0.00000 0.00000 -0.00002 -0.00002 1.59888 Y3 1.32016 -0.00001 0.00000 0.00001 0.00000 1.32016 Z3 2.71380 0.00000 0.00000 -0.00003 -0.00002 2.71378 X4 0.65952 0.00000 0.00000 -0.00003 -0.00003 0.65949 Y4 2.37034 0.00000 0.00000 0.00003 0.00002 2.37037 Z4 4.24371 0.00000 0.00000 -0.00004 -0.00004 4.24367 X5 2.46326 0.00000 0.00000 -0.00002 -0.00002 2.46324 Y5 -2.56480 0.00000 0.00000 0.00000 -0.00001 -2.56480 Z5 0.56100 0.00000 0.00000 0.00003 0.00003 0.56103 X6 2.17968 0.00000 0.00000 0.00001 0.00001 2.17969 Y6 -4.61896 0.00000 0.00000 -0.00001 -0.00002 -4.61898 Z6 0.36207 0.00000 0.00000 0.00006 0.00006 0.36212 X7 2.46310 0.00000 0.00000 0.00002 0.00003 2.46313 Y7 2.56488 -0.00001 0.00000 0.00000 0.00000 2.56488 Z7 0.56116 0.00000 0.00000 -0.00001 -0.00001 0.56115 X8 2.17943 0.00000 0.00000 0.00005 0.00006 2.17949 Y8 4.61905 0.00000 0.00000 0.00001 0.00000 4.61905 Z8 0.36233 0.00000 0.00000 0.00001 0.00001 0.36234 X9 4.53865 0.00000 0.00000 0.00000 0.00000 4.53865 Y9 -1.43888 0.00000 0.00000 0.00001 0.00000 -1.43887 Z9 -0.97483 0.00000 0.00000 0.00003 0.00004 -0.97479 X10 6.38036 0.00000 0.00000 0.00000 0.00000 6.38035 Y10 -2.13448 0.00000 0.00000 0.00007 0.00006 -2.13443 Z10 -0.16685 0.00000 0.00000 0.00010 0.00010 -0.16675 X11 4.44563 0.00000 0.00000 0.00007 0.00007 4.44571 Y11 -2.16230 0.00000 0.00000 -0.00006 -0.00006 -2.16236 Z11 -2.96657 0.00000 0.00000 0.00006 0.00006 -2.96651 X12 4.53860 0.00000 0.00000 -0.00001 -0.00001 4.53859 Y12 1.43911 0.00000 0.00000 0.00001 0.00000 1.43911 Z12 -0.97467 0.00000 0.00000 -0.00006 -0.00006 -0.97473 X13 4.44577 0.00000 0.00000 -0.00017 -0.00016 4.44561 Y13 2.16274 0.00000 0.00000 -0.00005 -0.00006 2.16269 Z13 -2.96634 0.00000 0.00000 -0.00008 -0.00007 -2.96641 X14 6.38024 0.00000 0.00000 0.00002 0.00002 6.38026 Y14 2.13465 0.00000 0.00000 0.00006 0.00006 2.13471 Z14 -0.16647 0.00000 0.00000 -0.00019 -0.00018 -0.16665 X15 -0.52403 0.00000 0.00000 0.00003 0.00003 -0.52400 Y15 -1.33079 0.00000 0.00000 -0.00002 -0.00002 -1.33081 Z15 -1.93921 0.00000 0.00000 0.00002 0.00002 -1.93919 X16 0.26875 0.00000 0.00000 0.00007 0.00007 0.26882 Y16 -2.54903 0.00000 0.00000 -0.00001 -0.00001 -2.54904 Z16 -3.40652 0.00000 0.00000 0.00004 0.00004 -3.40649 X17 -0.52409 0.00000 0.00000 0.00003 0.00003 -0.52406 Y17 1.33087 0.00000 0.00000 0.00000 0.00000 1.33087 Z17 -1.93917 0.00001 0.00000 0.00004 0.00004 -1.93913 X18 0.26876 0.00000 0.00000 -0.00006 -0.00005 0.26871 Y18 2.54923 0.00000 0.00000 -0.00002 -0.00002 2.54921 Z18 -3.40635 0.00000 0.00000 -0.00003 -0.00002 -3.40637 X19 -2.77212 0.00000 0.00000 -0.00002 -0.00002 -2.77214 Y19 -2.15361 0.00000 0.00000 -0.00001 -0.00001 -2.15361 Z19 -0.45967 0.00000 0.00000 -0.00006 -0.00006 -0.45973 X20 -2.77229 0.00001 0.00000 0.00005 0.00005 -2.77223 Y20 2.15352 0.00000 0.00000 -0.00001 -0.00001 2.15351 Z20 -0.45968 0.00000 0.00000 0.00004 0.00004 -0.45963 X21 -4.07213 0.00000 0.00000 -0.00005 -0.00005 -4.07217 Y21 -0.00009 0.00000 0.00000 -0.00002 -0.00001 -0.00010 Z21 0.41300 0.00000 0.00000 -0.00011 -0.00011 0.41289 X22 -3.68420 0.00000 0.00000 0.00011 0.00012 -3.68408 Y22 4.19431 0.00000 0.00000 -0.00002 -0.00001 4.19429 Z22 0.10928 0.00000 0.00000 0.00018 0.00018 0.10946 X23 -3.68389 0.00000 0.00000 -0.00001 -0.00001 -3.68390 Y23 -4.19446 0.00000 0.00000 -0.00001 -0.00001 -4.19446 Z23 0.10931 0.00000 0.00000 -0.00005 -0.00005 0.10926 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000182 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-1.785415D-09 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 28 15:43:30 2016.