Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7260. 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 26-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\ diels-alder- exo-pro1(frequency).chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # freq pm6 geom=connectivity integral=grid=ultrafine 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=3900000,71=2,75=-5,140=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 2.97767 -0.9973 -0.1115 C 1.69965 -1.50706 0.11111 C 0.59427 -0.64362 0.22272 C 0.78409 0.74469 0.10143 C 2.07754 1.24675 -0.1245 C 3.16815 0.38476 -0.22954 H 3.828 -1.67318 -0.19238 H 1.55546 -2.5824 0.2065 H 2.23213 2.32191 -0.21603 H 4.16581 0.78497 -0.40183 O -1.6458 1.23473 0.37611 S -1.94793 -0.22929 -0.49044 O -3.29298 -0.62475 -0.0761 C -0.33194 1.75284 0.20164 H -0.20681 2.38912 1.10809 H -0.3528 2.40823 -0.69495 C -0.75394 -1.21518 0.47426 H -0.83557 -2.28307 0.20685 H -1.00205 -1.17212 1.557 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 2.977674 -0.997302 -0.111495 2 6 0 1.699654 -1.507060 0.111106 3 6 0 0.594267 -0.643624 0.222716 4 6 0 0.784091 0.744693 0.101427 5 6 0 2.077542 1.246750 -0.124498 6 6 0 3.168147 0.384764 -0.229543 7 1 0 3.828001 -1.673175 -0.192379 8 1 0 1.555460 -2.582396 0.206497 9 1 0 2.232130 2.321908 -0.216025 10 1 0 4.165811 0.784971 -0.401826 11 8 0 -1.645798 1.234732 0.376106 12 16 0 -1.947931 -0.229288 -0.490438 13 8 0 -3.292982 -0.624751 -0.076101 14 6 0 -0.331939 1.752839 0.201641 15 1 0 -0.206805 2.389116 1.108093 16 1 0 -0.352801 2.408225 -0.694950 17 6 0 -0.753943 -1.215177 0.474264 18 1 0 -0.835565 -2.283072 0.206850 19 1 0 -1.002046 -1.172124 1.556997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393822 0.000000 3 C 2.432574 1.407075 0.000000 4 C 2.809215 2.430790 1.406474 0.000000 5 C 2.417887 2.789584 2.427792 1.405745 0.000000 6 C 1.400115 2.418990 2.808376 2.433683 1.394085 7 H 1.089221 2.156283 3.418964 3.898435 3.405096 8 H 2.153215 1.089146 2.164022 3.416953 3.878722 9 H 3.403515 3.879632 3.416060 2.164532 1.090064 10 H 2.161587 3.405648 3.897033 3.419198 2.156622 11 O 5.157153 4.333555 2.927395 2.493982 3.756862 12 S 4.999503 3.911449 2.672645 2.960217 4.303142 13 O 6.281813 5.073453 3.898763 4.304581 5.687476 14 C 4.314495 3.842201 2.569307 1.507290 2.483564 15 H 4.805843 4.450703 3.259313 2.167805 2.835934 16 H 4.798968 4.493524 3.324580 2.166582 2.753363 17 C 3.783589 2.497442 1.485806 2.519057 3.799593 18 H 4.036749 2.653054 2.175422 3.435369 4.588641 19 H 4.318866 3.082526 2.146586 2.997191 4.261718 6 7 8 9 10 6 C 0.000000 7 H 2.161458 0.000000 8 H 3.405133 2.479965 0.000000 9 H 2.151473 4.302099 4.968763 0.000000 10 H 1.088660 2.490073 4.303853 2.477059 0.000000 11 O 4.925781 6.224273 4.984705 4.070737 5.880669 12 S 5.159397 5.961127 4.277451 4.904775 6.197936 13 O 6.541319 7.198688 5.236375 6.263325 7.597829 14 C 3.782612 5.403510 4.728273 2.659461 4.640118 15 H 4.146926 5.871379 5.351111 2.776006 4.896214 16 H 4.087551 5.864257 5.418521 2.630340 4.810273 17 C 4.293943 4.652783 2.697096 4.680182 5.382574 18 H 4.830890 4.720191 2.409688 5.549362 5.898910 19 H 4.796471 5.161465 3.217694 5.080528 5.862931 11 12 13 14 15 11 O 0.000000 12 S 1.727871 0.000000 13 O 2.524952 1.461926 0.000000 14 C 1.423060 2.649383 3.807604 0.000000 15 H 1.984719 3.527444 4.473276 1.114523 0.000000 16 H 2.048436 3.089133 4.269260 1.110784 1.809045 17 C 2.609041 1.824345 2.664249 3.010237 3.700274 18 H 3.613872 2.437539 2.978085 4.067216 4.799679 19 H 2.757150 2.444510 2.866185 3.292634 3.676459 16 17 18 19 16 H 0.000000 17 C 3.828449 0.000000 18 H 4.801518 1.103890 0.000000 19 H 4.279215 1.111629 1.756365 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.977674 -0.997302 -0.111495 2 6 0 1.699654 -1.507060 0.111106 3 6 0 0.594267 -0.643624 0.222716 4 6 0 0.784091 0.744693 0.101427 5 6 0 2.077542 1.246750 -0.124498 6 6 0 3.168147 0.384764 -0.229543 7 1 0 3.828001 -1.673175 -0.192379 8 1 0 1.555460 -2.582396 0.206497 9 1 0 2.232130 2.321908 -0.216025 10 1 0 4.165811 0.784971 -0.401826 11 8 0 -1.645798 1.234732 0.376106 12 16 0 -1.947931 -0.229288 -0.490438 13 8 0 -3.292982 -0.624751 -0.076101 14 6 0 -0.331939 1.752839 0.201641 15 1 0 -0.206805 2.389116 1.108093 16 1 0 -0.352801 2.408225 -0.694950 17 6 0 -0.753943 -1.215177 0.474264 18 1 0 -0.835565 -2.283072 0.206850 19 1 0 -1.002046 -1.172124 1.556997 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3894597 0.6906303 0.5588778 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.626988205123 -1.884627510976 -0.210694950764 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.211880403791 -2.847930502506 0.209959976143 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.123001718152 -1.216272909755 0.420872309834 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.481717116062 1.407266002529 0.191669316903 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.925985281215 2.356016212838 -0.235267059670 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.986930035183 0.727098723241 -0.433773341298 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 7.233873346613 -3.161842396569 -0.363543559296 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 2.939393214840 -4.880021040798 0.390222841685 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 4.218114283589 4.387770379696 -0.408228023434 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 7.872241774874 1.483380332127 -0.759341028650 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 -3.110107618615 2.333305549775 0.710737401358 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S12 Shell 12 SPD 6 bf 33 - 41 -3.681056270117 -0.433291297969 -0.926793440738 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O13 Shell 13 SP 6 bf 42 - 45 -6.222834301849 -1.180608039960 -0.143809984016 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 -0.627273922260 3.312385864157 0.381046331584 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -0.390804921137 4.514775136606 2.093992364190 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -0.666697377297 4.550885915852 -1.313265111626 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 -1.424745961536 -2.296351526430 0.896229139109 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.578989206769 -4.314380613670 0.390889915010 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.893592683524 -2.214993142860 2.942297984147 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8491785683 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.722248669805E-01 A.U. after 22 cycles NFock= 21 Conv=0.51D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.74D-01 Max=3.66D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.92D-02 Max=4.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.12D-02 Max=1.14D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.08D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.98D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.72D-05 Max=1.17D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.39D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.59D-06 Max=2.10D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.61D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=7.49D-08 Max=7.16D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 2 RMS=1.56D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.03D-09 Max=2.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.38 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) 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 -- -1.15815 -1.11711 -1.07502 -1.00850 -0.98327 Alpha occ. eigenvalues -- -0.91747 -0.86289 -0.81067 -0.78981 -0.71375 Alpha occ. eigenvalues -- -0.65203 -0.61730 -0.59687 -0.59184 -0.57858 Alpha occ. eigenvalues -- -0.54980 -0.53399 -0.53189 -0.51783 -0.49449 Alpha occ. eigenvalues -- -0.48495 -0.46931 -0.45593 -0.45180 -0.41025 Alpha occ. eigenvalues -- -0.39638 -0.36938 -0.35573 -0.32477 Alpha virt. eigenvalues -- -0.00603 -0.00492 0.00572 0.02882 0.04388 Alpha virt. eigenvalues -- 0.08121 0.10944 0.11663 0.13190 0.15289 Alpha virt. eigenvalues -- 0.16331 0.16594 0.16987 0.17550 0.18379 Alpha virt. eigenvalues -- 0.18512 0.19235 0.19713 0.19859 0.20088 Alpha virt. eigenvalues -- 0.20300 0.21104 0.21333 0.21470 0.21837 Alpha virt. eigenvalues -- 0.22221 0.23300 0.26447 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15815 -1.11711 -1.07502 -1.00850 -0.98327 1 1 C 1S 0.02541 0.29500 -0.24265 -0.09958 0.39389 2 1PX -0.01476 -0.09600 0.04939 -0.06597 -0.03536 3 1PY 0.00626 0.07124 -0.04780 -0.10831 -0.00983 4 1PZ 0.00160 0.00941 -0.00416 0.01686 0.00562 5 2 C 1S 0.05303 0.31678 -0.19379 0.22090 0.27079 6 1PX -0.02335 -0.00202 -0.04975 -0.15222 0.13557 7 1PY 0.02025 0.12336 -0.05296 0.00388 0.00074 8 1PZ 0.00122 -0.00800 0.01048 0.02197 -0.02055 9 3 C 1S 0.13957 0.37548 -0.04181 0.39520 -0.09953 10 1PX -0.04670 0.08574 -0.10818 -0.09274 0.08429 11 1PY 0.01180 0.06014 0.04936 -0.12614 -0.15068 12 1PZ -0.00040 -0.01845 0.01059 0.01955 -0.00326 13 4 C 1S 0.10310 0.39778 0.06259 -0.06766 -0.39789 14 1PX -0.03273 0.05557 -0.15695 -0.10027 -0.00695 15 1PY -0.02797 -0.06216 0.06986 -0.18724 -0.08297 16 1PZ 0.00285 -0.00645 0.01444 0.02618 0.00492 17 5 C 1S 0.03531 0.33103 -0.13206 -0.32097 -0.23978 18 1PX -0.01624 -0.04211 -0.06471 -0.04067 0.16494 19 1PY -0.01529 -0.11425 0.07236 0.02365 -0.04249 20 1PZ 0.00274 0.01316 0.00409 0.00457 -0.02201 21 6 C 1S 0.02296 0.29653 -0.22908 -0.30053 0.16198 22 1PX -0.01367 -0.11352 0.05197 0.05244 0.05130 23 1PY -0.00414 -0.03821 0.04332 -0.03844 -0.16103 24 1PZ 0.00213 0.01906 -0.01053 -0.00508 0.00270 25 7 H 1S 0.00548 0.08237 -0.07924 -0.03772 0.16843 26 8 H 1S 0.01920 0.09197 -0.06053 0.11276 0.11262 27 9 H 1S 0.00973 0.10028 -0.02894 -0.13918 -0.11907 28 10 H 1S 0.00471 0.08277 -0.07426 -0.12049 0.06726 29 11 O 1S 0.25839 0.11778 0.58342 -0.16891 0.44953 30 1PX 0.02073 0.09226 0.21299 -0.05103 -0.00519 31 1PY -0.11656 0.01923 0.01760 -0.05194 -0.03110 32 1PZ -0.06444 -0.01223 -0.06844 0.01628 -0.04079 33 12 S 1S 0.59356 -0.09437 -0.00947 0.04045 0.01672 34 1PX -0.16654 0.14663 0.17661 0.16340 0.01655 35 1PY -0.04344 0.04387 0.14274 -0.06758 0.11394 36 1PZ 0.19379 -0.01574 0.03039 0.02838 0.02893 37 1D 0 -0.03493 0.00884 0.00691 0.00653 0.00185 38 1D+1 -0.01608 0.01553 0.02110 0.02059 0.00323 39 1D-1 -0.00403 0.00358 0.01333 -0.00617 0.01605 40 1D+2 0.04042 -0.01665 -0.02910 -0.00903 -0.02014 41 1D-2 0.02853 -0.01132 -0.00439 -0.02513 0.00312 42 13 O 1S 0.52167 -0.22733 -0.27035 -0.20592 -0.08291 43 1PX 0.27602 -0.08960 -0.08582 -0.03393 -0.02018 44 1PY 0.07915 -0.02637 -0.01292 -0.03086 0.01408 45 1PZ -0.05878 0.02950 0.03668 0.02599 0.01152 46 14 C 1S 0.09721 0.21317 0.37908 -0.18021 -0.18937 47 1PX -0.03744 0.02782 -0.15452 0.01358 -0.23635 48 1PY -0.05855 -0.06397 -0.08101 -0.02160 0.00264 49 1PZ -0.00478 -0.00292 0.01134 0.00143 0.02010 50 15 H 1S 0.02641 0.07894 0.13770 -0.08383 -0.08833 51 16 H 1S 0.03246 0.08043 0.14076 -0.08801 -0.08950 52 17 C 1S 0.22740 0.11337 0.04003 0.42953 -0.08284 53 1PX -0.05468 0.09200 0.00135 0.10829 -0.01627 54 1PY 0.06457 0.03320 0.04053 0.01777 -0.02528 55 1PZ -0.03940 -0.00813 -0.00012 -0.02012 0.00498 56 18 H 1S 0.08144 0.03813 -0.00251 0.18604 -0.02420 57 19 H 1S 0.09224 0.04033 0.01837 0.16815 -0.03265 6 7 8 9 10 O O O O O Eigenvalues -- -0.91747 -0.86289 -0.81067 -0.78981 -0.71375 1 1 C 1S 0.12042 0.29040 0.23676 -0.03178 -0.20973 2 1PX -0.12764 0.13493 0.03529 -0.17086 -0.07649 3 1PY -0.17728 0.03238 -0.06984 -0.23157 0.12777 4 1PZ 0.03078 -0.02225 -0.00302 0.03924 -0.00336 5 2 C 1S 0.33612 -0.09221 -0.08821 0.30708 0.14895 6 1PX 0.04533 0.15136 0.21867 0.08481 -0.21961 7 1PY 0.00155 -0.07150 0.03906 -0.18305 0.02212 8 1PZ -0.00545 -0.01779 -0.04225 -0.00452 0.01371 9 3 C 1S 0.07519 -0.19278 -0.10543 -0.26787 0.13208 10 1PX 0.17761 -0.19046 0.00908 0.07149 0.12308 11 1PY -0.00922 -0.07070 0.25799 -0.23082 -0.11447 12 1PZ -0.01916 0.03420 -0.04507 -0.00674 -0.06388 13 4 C 1S 0.10634 -0.13085 0.25053 -0.11840 -0.16854 14 1PX -0.10226 -0.18922 -0.05512 0.16564 -0.15178 15 1PY 0.02816 0.17782 -0.00569 0.29943 -0.06749 16 1PZ 0.02004 0.02029 -0.01345 -0.05358 -0.00997 17 5 C 1S -0.25405 -0.16374 -0.14638 0.30629 -0.11303 18 1PX -0.17316 0.07646 -0.21036 -0.05413 0.24042 19 1PY 0.03291 0.03942 -0.03859 0.17908 -0.02545 20 1PZ 0.02535 -0.01284 0.02778 -0.00695 -0.04677 21 6 C 1S -0.33431 0.18274 -0.15476 -0.20528 0.19941 22 1PX 0.01763 0.12663 0.01632 -0.12804 0.08436 23 1PY -0.12739 -0.14609 -0.20539 0.15858 0.14002 24 1PZ 0.00628 -0.00910 0.00915 0.00771 -0.02693 25 7 H 1S 0.05824 0.18032 0.14703 -0.00944 -0.18265 26 8 H 1S 0.14639 -0.01059 -0.08323 0.23900 0.07111 27 9 H 1S -0.11056 -0.04161 -0.10832 0.23875 -0.04274 28 10 H 1S -0.16788 0.11908 -0.10559 -0.12735 0.17408 29 11 O 1S -0.09288 -0.31905 -0.13626 -0.00971 -0.22487 30 1PX 0.11039 0.15946 -0.11977 -0.06942 0.05880 31 1PY 0.15458 0.11151 -0.26607 -0.06878 -0.04865 32 1PZ 0.03242 0.02943 -0.09902 -0.04593 -0.13936 33 12 S 1S -0.18507 0.04607 0.34150 0.19022 0.32192 34 1PX -0.18270 0.08145 0.10884 0.05136 0.01309 35 1PY -0.02006 -0.16755 0.10032 0.00272 0.05820 36 1PZ -0.08201 -0.00182 0.04845 0.03283 -0.06966 37 1D 0 -0.00928 0.00096 0.00594 0.00453 -0.00788 38 1D+1 -0.02600 0.01088 0.01340 0.00676 -0.00325 39 1D-1 -0.00698 -0.02867 0.01896 0.00183 0.00690 40 1D+2 0.02955 0.01224 -0.02464 -0.02129 0.00379 41 1D-2 0.02514 -0.01406 -0.00609 -0.01104 0.00910 42 13 O 1S 0.32015 -0.04477 -0.33344 -0.22207 -0.24493 43 1PX 0.00098 0.02170 0.08645 0.06706 0.14106 44 1PY 0.00784 -0.04554 0.04980 0.01336 0.06875 45 1PZ -0.03349 0.00174 -0.00075 -0.00036 -0.07161 46 14 C 1S 0.29120 0.36348 -0.06716 0.03283 0.18414 47 1PX 0.02707 0.05464 0.18742 0.06203 -0.01119 48 1PY 0.03904 0.09599 -0.11740 0.09635 0.10496 49 1PZ 0.01188 0.00456 -0.06742 -0.04003 -0.07650 50 15 H 1S 0.14364 0.19261 -0.08430 0.03420 0.08383 51 16 H 1S 0.13311 0.18688 -0.04011 0.06925 0.16079 52 17 C 1S -0.28853 0.29544 -0.16457 0.06754 -0.25256 53 1PX 0.07030 -0.08222 -0.14676 -0.13981 0.04756 54 1PY -0.02610 -0.04235 0.14889 -0.09695 0.12691 55 1PZ 0.01151 0.00743 -0.06768 -0.01476 -0.16472 56 18 H 1S -0.11669 0.15751 -0.14307 0.09582 -0.16949 57 19 H 1S -0.12904 0.14308 -0.08933 0.03762 -0.21466 11 12 13 14 15 O O O O O Eigenvalues -- -0.65203 -0.61730 -0.59687 -0.59184 -0.57858 1 1 C 1S 0.01830 0.00842 -0.13694 0.05149 0.11185 2 1PX 0.23572 -0.04468 -0.15190 0.30666 -0.10281 3 1PY -0.16062 -0.27034 0.11825 -0.01578 -0.05983 4 1PZ -0.02214 0.02429 0.06442 -0.02803 0.07214 5 2 C 1S 0.05130 0.04336 0.14060 -0.06790 -0.06918 6 1PX -0.07878 0.19619 0.00604 -0.21648 0.14140 7 1PY -0.25440 -0.14436 -0.10815 0.03013 0.26079 8 1PZ 0.03523 -0.02570 0.08829 0.04718 0.05106 9 3 C 1S 0.08551 0.00790 -0.14291 0.13589 0.13457 10 1PX -0.17705 -0.11741 0.13648 0.05549 -0.09073 11 1PY -0.06402 0.21860 0.04060 -0.10432 -0.00633 12 1PZ 0.04744 -0.01313 0.14290 0.02573 0.18037 13 4 C 1S 0.07652 0.00524 0.10793 0.01468 -0.21442 14 1PX -0.20729 -0.13583 -0.08821 0.17279 -0.04285 15 1PY 0.12026 -0.18509 0.11474 0.02692 -0.08753 16 1PZ 0.00797 0.08102 0.20283 0.09650 0.14860 17 5 C 1S 0.00851 0.09144 -0.13559 0.03444 0.07456 18 1PX 0.02818 0.21307 0.02450 -0.18659 0.21019 19 1PY 0.26098 0.10640 -0.16169 0.17347 0.17813 20 1PZ -0.02694 -0.01606 0.10555 0.07820 0.03102 21 6 C 1S 0.06022 -0.03589 0.14126 -0.05686 -0.10090 22 1PX 0.30413 -0.01125 0.08016 0.20892 -0.18232 23 1PY 0.10721 0.25447 0.04839 -0.11207 0.02372 24 1PZ -0.05330 -0.00622 0.03951 0.00690 0.07360 25 7 H 1S 0.19443 0.09227 -0.20458 0.19937 0.02486 26 8 H 1S 0.19328 0.09260 0.14951 -0.03214 -0.23178 27 9 H 1S 0.17425 0.13197 -0.18442 0.11533 0.18598 28 10 H 1S 0.24040 0.03848 0.13019 0.07286 -0.17118 29 11 O 1S 0.02024 -0.08275 0.03712 0.13563 -0.04913 30 1PX -0.14997 0.34959 -0.06975 -0.13945 -0.13100 31 1PY -0.24529 0.10344 -0.20643 0.16598 -0.09568 32 1PZ -0.09447 0.18587 0.25323 0.26811 0.01988 33 12 S 1S -0.12182 0.05627 -0.05800 0.10475 -0.01446 34 1PX -0.01493 0.10806 -0.05082 -0.14479 -0.04400 35 1PY 0.24045 -0.23554 0.03256 -0.13059 0.17167 36 1PZ 0.03730 -0.02037 0.16315 -0.07301 0.09994 37 1D 0 0.00019 0.00144 0.02730 -0.00525 0.01538 38 1D+1 -0.00170 0.01631 -0.00798 -0.01941 -0.00503 39 1D-1 0.03952 -0.03072 0.00998 -0.01207 0.01442 40 1D+2 -0.01338 0.03218 -0.00711 0.03685 0.01202 41 1D-2 0.00508 0.00729 0.00079 -0.00136 -0.00901 42 13 O 1S 0.15722 0.00135 -0.05448 -0.23303 -0.01142 43 1PX -0.15025 0.05042 0.05183 0.24743 -0.01135 44 1PY 0.08159 -0.13256 0.04218 0.03650 0.14607 45 1PZ 0.05476 -0.02331 0.09575 -0.14335 0.06804 46 14 C 1S -0.01828 -0.06605 0.04835 -0.04532 0.06321 47 1PX 0.21775 -0.17835 0.23247 0.02705 0.03775 48 1PY -0.14616 -0.22726 -0.10182 0.16885 0.24615 49 1PZ -0.10223 0.24130 0.35027 0.32974 0.12018 50 15 H 1S -0.09606 -0.00395 0.19215 0.22767 0.20220 51 16 H 1S -0.01034 -0.24921 -0.21175 -0.13153 0.07200 52 17 C 1S -0.04747 -0.05295 -0.01750 -0.06193 0.01317 53 1PX 0.23716 -0.06525 -0.16789 0.09781 0.15018 54 1PY 0.08990 0.22276 -0.02129 -0.03859 0.29700 55 1PZ 0.04448 -0.12254 0.25875 -0.11946 0.25962 56 18 H 1S -0.08958 -0.13692 -0.02230 0.00723 -0.24368 57 19 H 1S -0.02658 -0.08450 0.18006 -0.11876 0.15595 16 17 18 19 20 O O O O O Eigenvalues -- -0.54980 -0.53399 -0.53189 -0.51783 -0.49449 1 1 C 1S -0.05371 0.02034 0.03131 -0.04017 0.00198 2 1PX 0.09728 -0.08286 0.11685 0.22512 -0.22356 3 1PY -0.23462 0.05748 0.17363 0.07349 0.21145 4 1PZ 0.04992 0.03600 0.05571 -0.00289 -0.13449 5 2 C 1S -0.00477 0.05421 -0.03418 0.03767 0.05036 6 1PX 0.08090 -0.05091 -0.10585 -0.22930 0.09442 7 1PY -0.15904 0.37239 -0.13034 -0.11612 -0.10804 8 1PZ 0.08519 0.02892 0.13817 0.09284 -0.13441 9 3 C 1S 0.00431 0.01131 -0.03097 -0.00035 -0.01246 10 1PX 0.06436 0.32421 -0.11957 0.11508 -0.23182 11 1PY 0.25605 -0.03252 -0.18503 -0.07740 -0.02025 12 1PZ 0.12246 0.02680 0.19288 0.05657 -0.05846 13 4 C 1S 0.09440 -0.00193 -0.01832 -0.05418 0.03036 14 1PX 0.08205 -0.10343 0.02727 0.29100 -0.11462 15 1PY -0.24170 0.04424 0.18325 0.00412 0.10631 16 1PZ 0.02049 0.01488 0.09997 -0.03423 -0.18658 17 5 C 1S -0.01917 -0.02896 0.07716 0.04062 -0.02648 18 1PX 0.02872 -0.05384 -0.03808 -0.21184 -0.09886 19 1PY -0.13070 0.39802 -0.08421 -0.04715 0.11577 20 1PZ 0.01980 -0.01154 0.09728 0.04723 -0.18823 21 6 C 1S 0.00838 -0.04839 0.00483 -0.01071 0.04701 22 1PX 0.11059 0.28489 -0.21339 0.08661 0.01358 23 1PY 0.22203 -0.05794 -0.18219 -0.12013 -0.18662 24 1PZ -0.00576 -0.02439 0.11823 0.01657 -0.16995 25 7 H 1S 0.12844 -0.06490 0.00218 0.07635 -0.23089 26 8 H 1S 0.10947 -0.22881 0.09327 0.12442 0.08434 27 9 H 1S -0.09861 0.26426 -0.03689 -0.03652 0.07511 28 10 H 1S 0.13686 0.15258 -0.20440 0.01844 0.00487 29 11 O 1S 0.00038 -0.05991 -0.13758 -0.08396 0.14236 30 1PX -0.07878 0.23255 0.35485 0.17354 -0.15842 31 1PY 0.23801 -0.02765 -0.02098 -0.00979 0.20952 32 1PZ -0.14673 -0.07000 -0.15111 -0.02577 0.22176 33 12 S 1S 0.00074 -0.01322 0.06677 0.01743 -0.08431 34 1PX -0.22597 -0.03964 -0.13911 0.21413 -0.11810 35 1PY 0.03649 -0.04030 0.12362 -0.10203 -0.19550 36 1PZ -0.08971 0.00503 -0.18797 0.21144 0.00379 37 1D 0 -0.01246 0.00125 -0.02488 0.03565 -0.00850 38 1D+1 -0.02104 -0.00331 0.00623 0.00635 -0.01026 39 1D-1 -0.01654 -0.00775 0.01596 -0.02780 -0.02835 40 1D+2 0.02619 -0.01007 0.04163 -0.02932 0.05442 41 1D-2 0.02210 0.03694 0.04578 -0.00068 0.02217 42 13 O 1S -0.18317 -0.04611 -0.08710 0.09682 -0.11707 43 1PX 0.20867 0.08658 0.07853 -0.05042 0.25327 44 1PY 0.12762 -0.05183 0.15292 -0.19359 -0.08809 45 1PZ -0.16131 -0.01765 -0.25849 0.30575 -0.12067 46 14 C 1S -0.01229 -0.02018 -0.00992 -0.02985 -0.04652 47 1PX -0.13728 -0.06915 -0.12452 -0.18067 0.07260 48 1PY 0.13830 -0.24763 -0.30284 0.12554 -0.05069 49 1PZ -0.19773 -0.09369 0.04432 -0.07675 -0.16303 50 15 H 1S -0.07407 -0.17247 -0.11762 -0.02469 -0.14376 51 16 H 1S 0.16628 -0.05911 -0.16715 0.08874 0.05439 52 17 C 1S 0.01088 -0.02654 -0.02288 -0.03479 0.02437 53 1PX -0.06919 -0.19852 0.25155 -0.18053 0.10974 54 1PY -0.07338 -0.14183 0.02205 0.38649 0.29311 55 1PZ 0.37715 0.21695 0.17114 0.15331 0.13298 56 18 H 1S -0.00066 0.04919 -0.06585 -0.29597 -0.22124 57 19 H 1S 0.25571 0.15694 0.05968 0.12531 0.09430 21 22 23 24 25 O O O O O Eigenvalues -- -0.48495 -0.46931 -0.45593 -0.45180 -0.41025 1 1 C 1S -0.01293 0.02758 -0.00016 -0.00227 -0.00776 2 1PX -0.15918 0.18642 0.02236 -0.17805 0.09616 3 1PY 0.10781 0.03368 0.32400 -0.04261 0.00136 4 1PZ 0.33768 0.17980 -0.03252 0.10842 0.18383 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1PY 1.06488 20 1PZ 0.99909 21 6 C 1S 1.10507 22 1PX 1.05107 23 1PY 0.98883 24 1PZ 1.01470 25 7 H 1S 0.85232 26 8 H 1S 0.84426 27 9 H 1S 0.85123 28 10 H 1S 0.84877 29 11 O 1S 1.87645 30 1PX 1.37333 31 1PY 1.55164 32 1PZ 1.79220 33 12 S 1S 1.84434 34 1PX 0.74187 35 1PY 0.77164 36 1PZ 1.07621 37 1D 0 0.06348 38 1D+1 0.07905 39 1D-1 0.02898 40 1D+2 0.07840 41 1D-2 0.10234 42 13 O 1S 1.88487 43 1PX 1.35592 44 1PY 1.66604 45 1PZ 1.75322 46 14 C 1S 1.09237 47 1PX 0.79435 48 1PY 0.98519 49 1PZ 1.13359 50 15 H 1S 0.84084 51 16 H 1S 0.86904 52 17 C 1S 1.13262 53 1PX 1.09548 54 1PY 1.17514 55 1PZ 1.21193 56 18 H 1S 0.80895 57 19 H 1S 0.78751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.115920 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.200587 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.905242 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.116083 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138918 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159670 7 H 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852325 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844263 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851234 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848766 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.593614 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.786318 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.660049 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.005494 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840837 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.869040 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.615177 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.808950 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.787515 Mulliken charges: 1 1 C -0.115920 2 C -0.200587 3 C 0.094758 4 C -0.116083 5 C -0.138918 6 C -0.159670 7 H 0.147675 8 H 0.155737 9 H 0.148766 10 H 0.151234 11 O -0.593614 12 S 1.213682 13 O -0.660049 14 C -0.005494 15 H 0.159163 16 H 0.130960 17 C -0.615177 18 H 0.191050 19 H 0.212485 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031755 2 C -0.044851 3 C 0.094758 4 C -0.116083 5 C 0.009848 6 C -0.008436 11 O -0.593614 12 S 1.213682 13 O -0.660049 14 C 0.284629 17 C -0.211641 APT charges: 1 1 C -0.121198 2 C -0.256080 3 C 0.210757 4 C -0.119139 5 C -0.126131 6 C -0.248574 7 H 0.185363 8 H 0.183258 9 H 0.173154 10 H 0.194213 11 O -0.779941 12 S 1.562696 13 O -0.806058 14 C 0.116761 15 H 0.133140 16 H 0.097796 17 C -0.838168 18 H 0.218813 19 H 0.219324 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.064165 2 C -0.072822 3 C 0.210757 4 C -0.119139 5 C 0.047023 6 C -0.054361 11 O -0.779941 12 S 1.562696 13 O -0.806058 14 C 0.347698 17 C -0.400032 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7027 Y= -0.1221 Z= -1.6363 Tot= 4.9808 N-N= 3.398491785683D+02 E-N=-6.078847214764D+02 KE=-3.431858441618D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.158154 -0.918881 2 O -1.117105 -1.087956 3 O -1.075018 -0.952454 4 O -1.008503 -0.994652 5 O -0.983268 -0.934461 6 O -0.917468 -0.879009 7 O -0.862888 -0.832270 8 O -0.810674 -0.731483 9 O -0.789814 -0.758509 10 O -0.713751 -0.682255 11 O -0.652025 -0.592794 12 O -0.617296 -0.538373 13 O -0.596874 -0.575687 14 O -0.591838 -0.524966 15 O -0.578577 -0.564811 16 O -0.549801 -0.492974 17 O -0.533993 -0.503626 18 O -0.531894 -0.457849 19 O -0.517834 -0.455535 20 O -0.494492 -0.441345 21 O -0.484950 -0.437250 22 O -0.469307 -0.407059 23 O -0.455928 -0.428086 24 O -0.451796 -0.352606 25 O -0.410249 -0.297545 26 O -0.396380 -0.284776 27 O -0.369380 -0.389352 28 O -0.355726 -0.381933 29 O -0.324767 -0.260795 30 V -0.006030 -0.277010 31 V -0.004924 -0.274837 32 V 0.005721 -0.132890 33 V 0.028816 -0.127135 34 V 0.043882 -0.139943 35 V 0.081213 -0.241825 36 V 0.109445 -0.143950 37 V 0.116632 -0.198185 38 V 0.131900 -0.198281 39 V 0.152887 -0.228033 40 V 0.163315 -0.203840 41 V 0.165942 -0.167059 42 V 0.169874 -0.202473 43 V 0.175498 -0.206588 44 V 0.183790 -0.245079 45 V 0.185125 -0.248731 46 V 0.192355 -0.246366 47 V 0.197132 -0.208545 48 V 0.198589 -0.153001 49 V 0.200883 -0.245578 50 V 0.203003 -0.128615 51 V 0.211037 -0.241147 52 V 0.213333 -0.236282 53 V 0.214700 -0.231502 54 V 0.218370 -0.193030 55 V 0.222211 -0.133680 56 V 0.232999 -0.113217 57 V 0.264469 -0.032186 Total kinetic energy from orbitals=-3.431858441618D+01 Exact polarizability: 140.701 3.819 106.207 -4.290 -1.568 36.220 Approx polarizability: 107.084 6.109 96.399 -6.139 -0.839 27.251 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 --- -0.7123 -0.2825 -0.0396 1.1953 1.8650 2.2062 Low frequencies --- 46.0411 96.6689 136.4356 Diagonal vibrational polarizability: 23.2209256 21.8272870 131.4402835 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 -- 46.0409 96.6689 136.4356 Red. masses -- 3.6505 6.3656 2.7412 Frc consts -- 0.0046 0.0350 0.0301 IR Inten -- 8.7696 1.2972 1.4001 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.11 0.00 0.01 0.10 -0.05 -0.02 -0.13 2 6 0.03 0.00 -0.03 0.01 0.01 0.19 -0.05 0.00 -0.12 3 6 0.01 -0.01 -0.12 -0.01 -0.01 0.05 -0.02 0.02 0.02 4 6 0.01 -0.01 -0.08 -0.03 -0.01 -0.07 0.00 0.03 0.03 5 6 0.03 0.01 0.05 -0.06 -0.02 -0.21 0.02 0.01 0.13 6 6 0.05 0.02 0.15 -0.04 -0.01 -0.14 0.00 -0.01 0.06 7 1 0.06 0.03 0.19 0.02 0.02 0.21 -0.08 -0.04 -0.26 8 1 0.03 0.00 -0.06 0.05 0.02 0.35 -0.08 -0.01 -0.22 9 1 0.03 0.01 0.09 -0.09 -0.02 -0.37 0.06 0.02 0.25 10 1 0.06 0.03 0.27 -0.06 -0.01 -0.26 0.02 -0.02 0.14 11 8 0.05 -0.03 0.09 0.05 -0.11 0.39 0.02 -0.02 0.08 12 16 -0.08 0.03 0.02 0.05 0.09 0.01 0.04 -0.02 0.04 13 8 -0.04 0.01 0.17 0.00 -0.01 -0.27 0.00 -0.04 -0.11 14 6 0.00 -0.01 -0.21 -0.04 -0.01 -0.03 -0.02 0.02 -0.18 15 1 0.07 0.22 -0.39 0.12 0.16 -0.18 -0.01 0.31 -0.38 16 1 -0.11 -0.24 -0.38 -0.25 -0.18 -0.15 -0.09 -0.26 -0.38 17 6 0.01 -0.06 -0.20 -0.02 -0.04 -0.03 -0.01 0.05 0.15 18 1 0.03 -0.02 -0.38 -0.01 -0.01 -0.13 -0.03 0.02 0.32 19 1 0.05 -0.25 -0.18 -0.05 -0.13 -0.03 0.03 0.23 0.16 4 5 6 A A A Frequencies -- 212.2115 232.4239 291.7273 Red. masses -- 10.2201 2.9824 7.1521 Frc consts -- 0.2712 0.0949 0.3586 IR Inten -- 14.1903 9.3878 4.6030 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.12 -0.08 -0.03 -0.02 -0.12 0.05 -0.02 -0.02 2 6 0.10 0.02 0.03 0.01 0.01 0.16 0.02 0.09 0.09 3 6 0.01 -0.09 0.08 0.01 0.02 0.15 0.05 0.14 0.00 4 6 -0.04 -0.08 0.07 0.01 0.01 0.17 0.19 0.12 0.03 5 6 -0.08 0.03 0.06 0.02 0.00 0.14 0.23 0.05 0.04 6 6 -0.03 0.13 -0.05 -0.03 -0.02 -0.15 0.16 -0.04 -0.09 7 1 0.08 0.17 -0.17 -0.06 -0.03 -0.32 -0.01 -0.10 -0.04 8 1 0.21 0.00 0.05 0.02 0.02 0.30 -0.03 0.11 0.20 9 1 -0.18 0.05 0.11 0.04 0.01 0.25 0.30 0.04 0.10 10 1 -0.07 0.20 -0.12 -0.06 -0.04 -0.38 0.17 -0.13 -0.20 11 8 0.03 -0.17 -0.02 0.00 0.02 -0.04 0.09 -0.20 0.06 12 16 0.07 -0.17 -0.02 -0.01 0.03 -0.04 -0.22 -0.09 -0.07 13 8 -0.16 0.62 0.00 0.04 -0.06 0.05 -0.24 -0.01 -0.06 14 6 -0.04 -0.09 -0.06 0.00 0.02 -0.07 0.05 -0.04 0.08 15 1 -0.08 0.04 -0.14 -0.07 0.21 -0.19 -0.07 -0.10 0.13 16 1 -0.04 -0.20 -0.14 0.05 -0.16 -0.21 -0.04 0.01 0.12 17 6 0.02 -0.18 0.05 -0.01 -0.05 -0.11 0.00 0.19 0.00 18 1 0.10 -0.17 0.02 0.06 0.00 -0.35 0.09 0.13 0.25 19 1 0.00 -0.20 0.04 -0.15 -0.30 -0.13 0.00 0.46 0.00 7 8 9 A A A Frequencies -- 309.5494 358.1414 412.9902 Red. masses -- 8.1760 3.4716 2.8963 Frc consts -- 0.4616 0.2624 0.2911 IR Inten -- 21.0441 24.5063 18.1578 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.08 -0.05 -0.06 -0.04 0.02 0.00 0.05 0.07 2 6 0.24 -0.05 0.02 -0.09 0.07 -0.03 -0.02 0.01 -0.16 3 6 0.10 -0.20 0.02 -0.04 0.13 0.01 -0.01 -0.02 0.19 4 6 0.02 -0.19 0.02 0.02 0.12 0.00 0.05 -0.02 0.23 5 6 -0.02 -0.05 0.05 0.07 0.02 -0.04 -0.02 0.00 -0.15 6 6 0.08 0.10 -0.04 0.02 -0.05 0.01 0.02 0.04 0.02 7 1 0.25 0.16 -0.11 -0.10 -0.10 0.05 0.02 0.05 0.16 8 1 0.38 -0.07 0.05 -0.18 0.07 -0.07 -0.04 -0.03 -0.57 9 1 -0.15 -0.02 0.11 0.14 0.00 -0.10 -0.12 -0.02 -0.54 10 1 0.03 0.21 -0.08 0.05 -0.12 0.03 0.02 0.04 0.01 11 8 -0.08 0.22 -0.11 0.03 0.05 -0.06 0.07 -0.02 -0.02 12 16 -0.14 0.10 0.18 0.02 -0.09 0.14 -0.04 0.01 -0.04 13 8 -0.21 -0.07 -0.24 -0.08 0.00 -0.13 -0.01 -0.03 0.01 14 6 0.08 -0.12 -0.05 0.02 0.12 0.01 0.06 -0.01 0.00 15 1 0.14 -0.10 -0.07 -0.03 0.07 0.05 -0.04 0.18 -0.13 16 1 0.22 -0.16 -0.08 0.02 0.16 0.05 0.14 -0.20 -0.14 17 6 0.01 -0.03 0.06 0.05 -0.14 -0.05 -0.05 -0.02 0.01 18 1 -0.14 0.02 -0.08 0.23 -0.06 -0.48 -0.01 0.00 -0.07 19 1 0.13 -0.12 0.08 0.12 -0.62 -0.04 -0.20 -0.09 -0.02 10 11 12 A A A Frequencies -- 434.7365 454.9732 568.6523 Red. masses -- 5.3958 2.5729 6.0233 Frc consts -- 0.6008 0.3138 1.1476 IR Inten -- 2.4360 2.1168 1.1904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.15 -0.07 -0.01 0.03 0.18 0.13 0.07 0.02 2 6 -0.09 0.03 0.09 -0.03 -0.02 -0.07 -0.02 0.30 -0.06 3 6 -0.15 -0.08 -0.01 -0.04 -0.03 -0.17 -0.23 0.01 0.04 4 6 0.02 -0.11 -0.14 0.01 -0.01 0.08 -0.04 -0.03 -0.08 5 6 -0.04 0.08 0.03 -0.01 0.03 0.12 0.11 -0.23 0.05 6 6 -0.03 0.14 0.05 -0.06 0.00 -0.19 0.32 0.00 -0.10 7 1 -0.16 0.15 -0.21 0.06 0.07 0.56 -0.03 -0.15 0.18 8 1 0.06 0.02 0.26 -0.02 -0.02 -0.12 0.05 0.27 -0.09 9 1 -0.14 0.11 0.18 0.01 0.04 0.31 0.08 -0.20 0.23 10 1 0.00 0.11 0.18 -0.11 -0.02 -0.55 0.26 0.08 -0.16 11 8 0.31 -0.03 -0.03 0.05 0.02 -0.01 -0.10 0.01 0.03 12 16 -0.02 -0.01 0.00 0.01 -0.02 0.02 0.03 0.02 -0.03 13 8 0.00 -0.08 0.00 0.00 -0.01 -0.01 0.05 0.00 0.03 14 6 0.24 0.02 -0.01 0.04 0.03 0.00 -0.06 -0.01 -0.01 15 1 0.33 -0.17 0.13 0.00 0.12 -0.06 -0.01 -0.08 0.03 16 1 0.25 0.22 0.14 0.08 -0.07 -0.07 -0.10 0.04 0.04 17 6 -0.15 -0.09 0.04 -0.01 0.00 0.00 -0.20 -0.14 0.10 18 1 -0.17 -0.10 0.09 -0.08 -0.03 0.16 -0.18 -0.13 0.05 19 1 -0.18 -0.04 0.04 0.12 0.15 0.03 -0.31 -0.20 0.07 13 14 15 A A A Frequencies -- 587.0730 644.1577 682.2296 Red. masses -- 5.6909 3.3937 6.3878 Frc consts -- 1.1556 0.8297 1.7517 IR Inten -- 11.8100 21.9498 77.0361 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.09 -0.06 0.07 -0.05 0.07 -0.05 0.03 0.05 2 6 0.14 0.08 0.01 0.03 -0.02 -0.09 -0.01 -0.10 -0.04 3 6 0.01 -0.01 -0.04 0.07 0.03 0.22 0.06 -0.01 0.21 4 6 -0.21 0.05 0.08 -0.07 0.02 -0.19 0.03 -0.05 -0.19 5 6 -0.18 -0.20 0.00 -0.04 0.00 0.09 0.06 0.06 0.04 6 6 -0.05 -0.08 0.05 -0.09 -0.04 -0.06 0.01 0.03 -0.05 7 1 0.21 -0.07 -0.13 0.12 0.01 0.17 -0.01 0.07 0.08 8 1 0.12 0.08 0.10 -0.06 -0.03 -0.42 -0.02 -0.12 -0.38 9 1 -0.12 -0.20 -0.09 0.04 0.01 0.37 0.06 0.08 0.28 10 1 -0.14 0.18 0.11 -0.13 0.01 -0.21 0.03 -0.06 -0.14 11 8 0.17 0.08 0.05 0.07 -0.14 -0.05 -0.09 0.34 0.22 12 16 -0.05 -0.08 -0.05 -0.03 0.08 0.00 -0.01 -0.18 -0.11 13 8 -0.05 -0.03 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.02 14 6 0.02 0.34 0.04 -0.02 0.04 -0.07 0.06 0.02 0.00 15 1 0.03 0.39 -0.01 -0.02 -0.27 0.16 0.50 -0.05 -0.01 16 1 0.06 0.31 0.02 -0.13 0.33 0.17 0.05 0.09 0.06 17 6 0.01 -0.02 -0.02 0.06 0.00 0.09 -0.01 0.03 -0.04 18 1 0.01 -0.07 0.24 0.14 0.06 -0.19 0.16 0.00 -0.07 19 1 0.02 0.26 -0.02 -0.12 -0.24 0.03 -0.26 -0.04 -0.08 16 17 18 A A A Frequencies -- 769.1267 796.6983 825.9542 Red. masses -- 4.4088 1.2869 4.8424 Frc consts -- 1.5366 0.4812 1.9464 IR Inten -- 23.8461 52.2325 15.0092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 -0.01 0.02 0.06 0.19 -0.17 0.00 2 6 0.00 -0.04 -0.02 0.00 -0.01 0.05 0.05 0.26 -0.01 3 6 0.01 0.00 -0.05 0.00 -0.01 -0.03 -0.09 0.10 -0.06 4 6 0.05 0.05 0.03 0.00 0.01 -0.01 0.05 -0.01 0.00 5 6 0.06 0.10 -0.05 0.02 0.01 0.05 -0.04 0.15 0.02 6 6 -0.02 -0.01 -0.02 0.03 0.01 0.05 -0.25 -0.10 0.08 7 1 0.04 0.02 0.29 -0.10 -0.03 -0.52 0.15 -0.15 -0.23 8 1 0.04 -0.02 0.34 -0.05 -0.04 -0.36 -0.18 0.27 -0.02 9 1 0.15 0.10 0.14 -0.03 -0.02 -0.38 0.02 0.11 -0.22 10 1 0.07 -0.10 0.29 -0.05 -0.06 -0.54 -0.31 -0.01 -0.22 11 8 -0.04 0.05 0.03 -0.01 0.00 0.00 0.01 0.07 0.02 12 16 -0.08 0.08 -0.11 -0.01 0.02 0.00 0.00 -0.01 -0.02 13 8 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 0.00 0.01 14 6 0.00 0.05 0.03 -0.01 0.03 -0.03 0.10 -0.24 0.00 15 1 -0.05 0.16 -0.05 0.01 -0.08 0.05 0.26 -0.20 -0.03 16 1 0.00 -0.05 -0.05 -0.05 0.13 0.06 0.16 -0.27 -0.05 17 6 0.17 -0.34 0.23 0.03 -0.08 -0.01 -0.06 -0.02 0.06 18 1 0.25 -0.33 0.33 0.00 -0.12 0.23 0.04 0.00 -0.06 19 1 0.12 -0.17 0.16 0.08 0.15 0.00 -0.05 -0.17 0.05 19 20 21 A A A Frequencies -- 860.6004 867.5052 897.3266 Red. masses -- 3.2132 1.7651 1.3842 Frc consts -- 1.4021 0.7827 0.6567 IR Inten -- 29.4089 65.6460 18.5817 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.07 -0.02 -0.03 0.00 0.00 -0.01 0.00 -0.06 2 6 0.07 -0.07 0.00 -0.03 0.08 0.04 -0.02 0.01 -0.09 3 6 -0.01 -0.09 0.04 0.00 0.04 0.07 0.01 0.01 0.05 4 6 0.09 0.07 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 5 6 0.08 0.20 -0.04 -0.03 -0.04 -0.03 0.01 0.00 0.09 6 6 -0.05 -0.04 -0.01 -0.02 -0.01 -0.04 0.00 0.00 0.03 7 1 0.21 0.04 0.05 -0.06 -0.05 0.08 0.05 0.02 0.43 8 1 0.13 -0.09 -0.09 -0.12 0.06 -0.25 0.06 0.05 0.51 9 1 0.25 0.17 0.07 0.00 -0.01 0.30 -0.08 -0.04 -0.53 10 1 0.02 -0.10 0.18 0.02 0.03 0.31 -0.03 -0.01 -0.16 11 8 -0.04 -0.03 -0.02 0.00 0.01 -0.02 0.00 0.01 0.01 12 16 0.03 0.00 0.05 0.00 0.02 0.04 0.00 0.00 0.01 13 8 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 -0.05 0.12 -0.01 0.02 -0.07 0.00 -0.01 -0.01 -0.07 15 1 -0.17 0.08 0.02 0.05 -0.05 -0.01 0.07 -0.23 0.10 16 1 -0.14 0.16 0.04 0.05 -0.09 -0.02 -0.02 0.20 0.10 17 6 -0.23 -0.09 -0.08 0.08 -0.08 -0.15 0.01 -0.02 -0.05 18 1 -0.40 -0.16 0.29 0.19 -0.21 0.50 0.08 -0.06 0.14 19 1 -0.41 0.23 -0.11 -0.05 0.53 -0.16 -0.11 0.17 -0.07 22 23 24 A A A Frequencies -- 939.5259 968.7434 984.8993 Red. masses -- 1.6332 1.6793 1.6857 Frc consts -- 0.8494 0.9285 0.9634 IR Inten -- 0.5853 9.4267 0.0315 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.01 0.01 0.10 -0.02 -0.01 -0.14 2 6 -0.01 -0.01 -0.10 -0.01 -0.01 -0.10 0.01 0.01 0.07 3 6 0.01 0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 -0.02 -0.01 -0.10 0.02 0.01 0.11 0.01 0.00 0.04 5 6 0.00 0.00 -0.03 -0.02 -0.01 -0.11 -0.02 -0.01 -0.10 6 6 0.01 0.01 0.09 0.00 0.00 0.03 0.02 0.01 0.15 7 1 -0.02 0.00 -0.14 -0.07 -0.03 -0.45 0.08 0.03 0.56 8 1 0.06 0.03 0.44 0.06 0.03 0.44 -0.04 -0.02 -0.27 9 1 0.02 0.01 0.17 0.07 0.03 0.52 0.06 0.03 0.40 10 1 -0.07 -0.04 -0.49 -0.02 0.00 -0.10 -0.09 -0.04 -0.58 11 8 0.00 -0.02 -0.04 0.00 0.01 0.03 0.00 0.00 0.01 12 16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 0.01 0.14 -0.01 -0.01 -0.12 0.00 0.00 -0.03 15 1 -0.07 0.40 -0.18 0.02 -0.33 0.15 0.00 -0.09 0.04 16 1 0.00 -0.37 -0.19 0.03 0.30 0.15 0.02 0.08 0.04 17 6 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.11 -0.04 0.09 0.03 -0.01 0.01 -0.05 0.01 -0.01 19 1 -0.21 0.10 -0.07 -0.04 0.03 -0.02 0.08 -0.01 0.02 25 26 27 A A A Frequencies -- 1038.6449 1071.3789 1082.2237 Red. masses -- 1.3731 15.8558 2.4980 Frc consts -- 0.8728 10.7232 1.7238 IR Inten -- 4.0635 243.7336 22.5296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 0.00 0.06 -0.01 0.05 0.14 -0.02 2 6 0.06 -0.05 0.03 -0.06 0.06 0.01 -0.12 0.03 0.03 3 6 -0.04 0.06 -0.08 0.04 -0.04 -0.04 0.06 -0.13 -0.05 4 6 -0.03 -0.04 0.03 0.06 0.01 -0.01 0.10 0.11 -0.01 5 6 0.05 -0.02 -0.01 -0.07 -0.03 0.01 -0.13 0.00 0.02 6 6 0.00 0.06 0.00 -0.03 -0.06 0.01 0.01 -0.15 0.01 7 1 0.11 0.12 -0.01 -0.13 -0.10 0.02 -0.19 -0.17 0.03 8 1 -0.06 -0.04 -0.11 0.06 0.04 -0.04 0.40 -0.06 -0.11 9 1 -0.10 0.00 -0.01 0.07 -0.05 -0.02 0.34 -0.08 -0.05 10 1 0.03 -0.03 0.00 -0.11 0.14 0.01 -0.14 0.24 0.01 11 8 0.00 -0.01 0.00 -0.12 -0.04 0.02 0.02 0.03 0.00 12 16 0.00 0.01 0.01 0.36 0.10 -0.10 -0.02 -0.01 0.01 13 8 0.00 0.00 0.00 -0.73 -0.21 0.21 0.04 0.01 -0.01 14 6 0.00 0.01 -0.01 0.17 0.05 -0.02 -0.02 -0.04 0.00 15 1 0.00 -0.04 0.02 0.02 0.02 -0.01 -0.05 0.00 0.00 16 1 0.03 0.02 0.01 0.09 0.01 -0.03 -0.09 0.00 0.02 17 6 -0.02 0.03 0.04 0.06 0.02 0.01 0.03 0.02 0.04 18 1 0.63 -0.04 0.04 0.02 0.00 0.01 0.35 0.00 -0.05 19 1 -0.70 -0.06 -0.13 -0.25 -0.07 -0.05 -0.52 -0.06 -0.11 28 29 30 A A A Frequencies -- 1132.7973 1151.4619 1153.8324 Red. masses -- 4.9222 1.2031 1.3769 Frc consts -- 3.7214 0.9398 1.0800 IR Inten -- 22.5630 0.1988 10.5955 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 -0.04 0.03 0.00 -0.05 0.06 0.00 2 6 -0.02 -0.12 0.01 0.04 0.06 -0.01 0.04 -0.01 -0.01 3 6 0.07 0.08 -0.01 -0.02 -0.02 0.01 -0.01 0.05 0.00 4 6 -0.08 0.13 -0.03 -0.02 -0.04 -0.03 -0.02 0.05 0.02 5 6 -0.02 0.00 0.01 0.03 0.00 0.00 0.03 -0.09 0.00 6 6 0.10 0.04 -0.02 -0.05 -0.03 0.01 -0.07 -0.03 0.01 7 1 0.08 0.03 -0.01 -0.01 0.07 0.00 0.33 0.55 -0.08 8 1 -0.36 -0.06 0.05 0.36 0.01 -0.06 0.24 -0.03 -0.02 9 1 0.01 0.00 -0.02 0.12 -0.02 -0.04 0.50 -0.16 -0.05 10 1 0.01 0.25 -0.02 0.12 -0.43 0.01 0.00 -0.17 0.01 11 8 0.26 0.15 0.00 0.01 0.01 0.03 0.01 0.01 -0.02 12 16 0.04 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.08 -0.03 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 -0.30 -0.23 0.03 -0.02 0.01 -0.02 0.00 -0.04 0.01 15 1 -0.56 -0.09 0.06 -0.58 0.01 0.07 0.31 -0.03 -0.04 16 1 0.27 -0.12 0.01 0.53 0.03 -0.01 -0.24 -0.05 0.00 17 6 -0.08 -0.06 0.01 0.02 0.02 0.00 -0.03 -0.01 -0.01 18 1 -0.17 -0.07 0.13 0.06 0.02 -0.03 -0.05 -0.03 0.08 19 1 -0.04 -0.10 0.02 0.04 0.03 0.00 0.08 -0.06 0.03 31 32 33 A A A Frequencies -- 1164.0563 1195.4962 1236.1736 Red. masses -- 1.4099 1.1671 1.1914 Frc consts -- 1.1256 0.9828 1.0726 IR Inten -- 20.6429 58.1909 35.3947 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.02 -0.01 0.00 0.03 0.04 -0.01 2 6 -0.04 -0.05 0.01 -0.01 -0.02 0.00 -0.04 0.02 0.01 3 6 0.00 0.04 0.00 -0.03 0.00 0.02 0.04 -0.03 -0.01 4 6 0.04 0.04 -0.03 0.02 -0.01 0.00 0.03 0.02 -0.01 5 6 0.00 -0.06 0.01 0.00 0.01 0.00 -0.05 0.00 0.01 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 7 1 0.22 0.27 -0.05 -0.04 -0.08 0.02 0.22 0.29 -0.05 8 1 -0.32 0.00 0.05 0.21 -0.04 0.00 -0.39 0.08 0.05 9 1 0.20 -0.08 -0.04 -0.06 0.02 0.01 -0.33 0.04 0.04 10 1 -0.23 0.55 0.00 -0.04 0.11 0.00 0.18 -0.44 0.00 11 8 -0.07 -0.02 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 12 16 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 13 8 0.02 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 14 6 0.11 0.01 -0.03 -0.01 0.01 0.00 0.02 0.01 0.00 15 1 -0.37 -0.02 0.06 -0.02 0.00 0.01 -0.07 -0.02 0.03 16 1 0.42 -0.01 -0.03 -0.02 -0.01 -0.01 -0.05 -0.01 -0.02 17 6 -0.02 -0.02 0.00 -0.07 0.06 -0.05 0.04 0.03 -0.01 18 1 -0.06 -0.02 0.05 0.43 -0.14 0.53 -0.23 -0.04 0.32 19 1 0.03 -0.03 0.01 0.40 -0.50 0.10 -0.21 -0.38 -0.05 34 35 36 A A A Frequencies -- 1241.6903 1245.4419 1276.5106 Red. masses -- 1.2102 1.1468 1.2443 Frc consts -- 1.0994 1.0481 1.1946 IR Inten -- 37.5993 7.2484 5.6706 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.01 0.01 0.00 0.00 0.03 0.03 -0.01 2 6 0.06 0.00 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 3 6 0.05 0.04 -0.02 -0.01 -0.01 0.01 0.01 -0.07 0.00 4 6 -0.06 0.02 0.01 0.03 0.00 -0.01 -0.04 -0.04 0.01 5 6 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.04 0.05 0.00 6 6 -0.01 0.04 0.00 0.01 -0.02 0.00 0.03 0.02 0.00 7 1 -0.30 -0.34 0.06 0.10 0.12 -0.02 -0.04 -0.06 0.01 8 1 0.11 -0.01 -0.02 0.01 -0.01 0.00 -0.54 0.08 0.07 9 1 0.27 -0.05 -0.04 -0.11 0.02 0.02 0.56 -0.05 -0.08 10 1 -0.03 0.07 0.00 0.01 -0.02 0.00 0.11 -0.20 0.00 11 8 -0.01 -0.01 0.00 0.02 0.01 0.00 -0.01 -0.02 0.00 12 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 0.02 0.00 -0.03 0.09 0.01 -0.05 0.03 0.00 15 1 0.15 -0.22 0.15 0.01 -0.51 0.41 0.31 0.01 -0.04 16 1 0.17 -0.22 -0.18 -0.05 -0.52 -0.42 0.33 0.00 -0.02 17 6 0.03 0.01 -0.01 -0.02 -0.01 0.01 -0.03 0.02 0.00 18 1 -0.43 -0.02 0.29 0.14 0.01 -0.13 0.27 -0.01 -0.03 19 1 -0.29 -0.34 -0.07 0.10 0.15 0.02 0.12 0.03 0.03 37 38 39 A A A Frequencies -- 1283.1549 1306.8748 1350.4788 Red. masses -- 2.9011 1.2634 4.1241 Frc consts -- 2.8143 1.2713 4.4315 IR Inten -- 78.7508 7.8014 1.3840 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.01 -0.01 0.03 0.00 -0.12 0.13 0.01 2 6 0.00 -0.09 0.00 0.06 0.00 -0.01 0.15 0.08 -0.03 3 6 0.11 0.10 -0.02 0.03 -0.02 0.00 0.24 0.04 -0.04 4 6 -0.11 0.19 0.00 -0.03 -0.01 0.01 0.20 -0.04 -0.03 5 6 -0.11 0.00 0.02 -0.02 -0.01 0.00 0.07 -0.16 0.00 6 6 0.06 0.00 -0.01 -0.02 0.04 0.00 -0.16 -0.06 0.03 7 1 -0.11 -0.18 0.03 -0.17 -0.18 0.04 -0.35 -0.18 0.06 8 1 0.23 -0.11 -0.02 -0.28 0.05 0.04 -0.41 0.16 0.05 9 1 -0.33 0.04 0.05 0.27 -0.06 -0.04 -0.46 -0.07 0.07 10 1 0.25 -0.49 0.00 0.05 -0.14 0.00 -0.21 0.08 0.03 11 8 -0.06 -0.04 0.01 0.01 0.04 0.01 0.00 -0.01 -0.01 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 8 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 6 0.16 -0.07 -0.02 0.10 -0.02 -0.01 -0.12 0.06 0.01 15 1 0.20 -0.05 -0.02 -0.54 -0.05 0.12 0.15 0.08 -0.06 16 1 0.33 -0.06 -0.03 -0.63 -0.04 -0.01 0.17 0.08 0.04 17 6 -0.17 -0.07 0.03 -0.04 0.00 0.00 -0.18 -0.07 0.03 18 1 0.21 -0.03 -0.15 0.12 -0.01 -0.02 0.13 -0.06 -0.02 19 1 0.19 0.20 0.08 0.07 0.02 0.02 0.04 0.03 0.05 40 41 42 A A A Frequencies -- 1481.7992 1534.0709 1642.2032 Red. masses -- 4.7769 4.9621 10.2798 Frc consts -- 6.1798 6.8803 16.3338 IR Inten -- 19.5303 39.4340 7.3485 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.08 -0.04 0.03 0.23 -0.02 0.15 0.35 -0.05 2 6 -0.03 -0.18 0.02 0.19 -0.10 -0.02 -0.02 -0.18 0.01 3 6 -0.23 0.13 0.03 -0.26 -0.15 0.05 -0.02 0.48 -0.03 4 6 0.26 0.02 -0.04 -0.14 0.22 0.01 -0.10 -0.45 0.05 5 6 -0.07 -0.17 0.02 0.21 0.01 -0.03 -0.05 0.19 -0.01 6 6 -0.16 0.20 0.01 -0.07 -0.19 0.02 0.10 -0.41 0.01 7 1 -0.22 -0.44 0.06 -0.22 -0.15 0.04 -0.09 -0.04 0.02 8 1 -0.01 -0.15 0.01 -0.48 0.01 0.07 0.05 -0.09 0.00 9 1 0.12 -0.17 -0.01 -0.47 0.11 0.06 0.10 0.07 -0.02 10 1 0.15 -0.54 0.01 -0.16 0.13 0.02 -0.06 0.09 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 0.01 0.01 0.03 -0.05 0.00 -0.01 0.04 0.00 15 1 0.04 0.03 -0.04 0.10 -0.06 0.02 -0.14 0.04 -0.02 16 1 0.06 0.02 0.03 0.11 -0.07 -0.05 -0.17 0.06 0.07 17 6 0.08 0.00 -0.01 0.09 0.05 -0.02 -0.01 -0.04 0.00 18 1 -0.13 0.01 0.00 0.10 0.02 -0.03 -0.21 0.02 0.04 19 1 0.00 0.04 -0.01 0.07 0.02 0.01 -0.05 0.02 -0.02 43 44 45 A A A Frequencies -- 1646.5904 2644.4413 2659.2923 Red. masses -- 10.8873 1.0839 1.0842 Frc consts -- 17.3916 4.4660 4.5172 IR Inten -- 13.0542 46.7282 124.8953 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.13 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.50 0.03 0.07 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.27 -0.09 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.29 -0.09 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.48 -0.09 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.16 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.15 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.15 -0.06 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 9 1 -0.15 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.13 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 0.00 0.01 0.00 0.08 0.00 0.00 0.00 15 1 -0.03 -0.01 0.03 -0.08 -0.41 -0.51 0.00 -0.01 -0.01 16 1 -0.06 0.00 -0.02 -0.01 0.47 -0.58 0.00 0.02 -0.02 17 6 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.01 0.05 0.07 18 1 0.05 0.00 0.01 0.00 0.01 0.00 -0.06 -0.58 -0.11 19 1 -0.03 -0.03 -0.03 -0.01 0.00 0.03 0.19 0.00 -0.78 46 47 48 A A A Frequencies -- 2708.1843 2740.3728 2746.5278 Red. masses -- 1.0445 1.0507 1.0694 Frc consts -- 4.5134 4.6489 4.7528 IR Inten -- 56.8103 88.8053 31.4720 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 -0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 7 1 -0.01 0.01 0.00 0.04 -0.03 0.00 0.38 -0.30 -0.04 8 1 0.00 0.00 0.00 0.03 0.21 -0.02 0.04 0.33 -0.03 9 1 0.00 -0.05 0.00 0.00 0.01 0.00 0.09 0.60 -0.05 10 1 0.00 0.00 0.00 -0.05 -0.02 0.01 -0.47 -0.19 0.08 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.10 0.43 0.61 0.00 0.02 0.02 0.00 0.01 0.02 16 1 -0.01 0.38 -0.54 0.00 0.01 -0.02 0.00 0.01 -0.02 17 6 0.00 0.00 0.00 0.01 0.05 -0.03 0.00 -0.01 0.00 18 1 0.00 0.03 0.01 -0.06 -0.75 -0.19 0.01 0.11 0.03 19 1 0.00 0.00 -0.01 -0.13 0.03 0.57 0.02 0.00 -0.08 49 50 51 A A A Frequencies -- 2751.1537 2756.3921 2766.0297 Red. masses -- 1.0700 1.0716 1.0791 Frc consts -- 4.7714 4.7968 4.8643 IR Inten -- 46.6101 226.7303 145.5317 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.00 0.01 -0.02 0.00 -0.03 0.03 0.00 2 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.01 -0.04 -0.02 0.01 7 1 -0.48 0.39 0.05 -0.21 0.17 0.02 0.43 -0.34 -0.04 8 1 -0.05 -0.41 0.04 0.09 0.68 -0.06 -0.06 -0.44 0.04 9 1 0.09 0.63 -0.05 0.04 0.31 -0.03 0.05 0.34 -0.03 10 1 -0.11 -0.05 0.02 0.54 0.22 -0.09 0.56 0.22 -0.10 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.02 16 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 17 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 18 1 -0.01 -0.09 -0.02 0.01 0.09 0.02 -0.01 -0.08 -0.02 19 1 -0.01 0.00 0.06 0.01 0.00 -0.05 -0.01 0.00 0.05 ------------------- - 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 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 755.292582613.179973229.22328 X 0.99998 -0.00050 -0.00598 Y 0.00042 0.99991 -0.01348 Z 0.00598 0.01347 0.99989 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11468 0.03314 0.02682 Rotational constants (GHZ): 2.38946 0.69063 0.55888 Zero-point vibrational energy 355205.2 (Joules/Mol) 84.89607 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.24 139.08 196.30 305.32 334.41 (Kelvin) 419.73 445.37 515.28 594.20 625.49 654.60 818.16 844.67 926.80 981.57 1106.60 1146.27 1188.36 1238.21 1248.14 1291.05 1351.77 1393.80 1417.05 1494.38 1541.47 1557.08 1629.84 1656.69 1660.11 1674.82 1720.05 1778.58 1786.51 1791.91 1836.61 1846.17 1880.30 1943.04 2131.98 2207.18 2362.76 2369.07 3804.76 3826.12 3896.47 3942.78 3951.64 3958.29 3965.83 3979.69 Zero-point correction= 0.135291 (Hartree/Particle) Thermal correction to Energy= 0.144886 Thermal correction to Enthalpy= 0.145830 Thermal correction to Gibbs Free Energy= 0.099717 Sum of electronic and zero-point Energies= 0.063066 Sum of electronic and thermal Energies= 0.072661 Sum of electronic and thermal Enthalpies= 0.073606 Sum of electronic and thermal Free Energies= 0.027492 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.918 36.773 97.054 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.234 Vibrational 89.140 30.812 25.555 Vibration 1 0.595 1.979 4.981 Vibration 2 0.603 1.952 3.520 Vibration 3 0.614 1.917 2.853 Vibration 4 0.643 1.822 2.025 Vibration 5 0.653 1.791 1.860 Vibration 6 0.687 1.689 1.464 Vibration 7 0.699 1.656 1.365 Vibration 8 0.733 1.559 1.130 Vibration 9 0.777 1.442 0.916 Vibration 10 0.795 1.395 0.843 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.944 1.059 0.472 Q Log10(Q) Ln(Q) Total Bot 0.135972D-45 -45.866551 -105.611637 Total V=0 0.230476D+17 16.362627 37.676340 Vib (Bot) 0.175751D-59 -59.755103 -137.591210 Vib (Bot) 1 0.449164D+01 0.652405 1.502218 Vib (Bot) 2 0.212434D+01 0.327224 0.753462 Vib (Bot) 3 0.149176D+01 0.173698 0.399955 Vib (Bot) 4 0.935102D+00 -0.029141 -0.067099 Vib (Bot) 5 0.846508D+00 -0.072369 -0.166636 Vib (Bot) 6 0.654902D+00 -0.183824 -0.423269 Vib (Bot) 7 0.611025D+00 -0.213941 -0.492618 Vib (Bot) 8 0.512415D+00 -0.290378 -0.668620 Vib (Bot) 9 0.427433D+00 -0.369132 -0.849958 Vib (Bot) 10 0.399306D+00 -0.398694 -0.918026 Vib (Bot) 11 0.375392D+00 -0.425515 -0.979784 Vib (Bot) 12 0.271010D+00 -0.567015 -1.305601 Vib (Bot) 13 0.257722D+00 -0.588849 -1.355875 Vib (V=0) 0.297903D+03 2.474075 5.696767 Vib (V=0) 1 0.501938D+01 0.700650 1.613307 Vib (V=0) 2 0.268239D+01 0.428522 0.986708 Vib (V=0) 3 0.207332D+01 0.316667 0.729152 Vib (V=0) 4 0.156039D+01 0.193232 0.444933 Vib (V=0) 5 0.148315D+01 0.171184 0.394165 Vib (V=0) 6 0.132395D+01 0.121872 0.280621 Vib (V=0) 7 0.128953D+01 0.110430 0.254275 Vib (V=0) 8 0.121594D+01 0.084912 0.195517 Vib (V=0) 9 0.115780D+01 0.063633 0.146520 Vib (V=0) 10 0.113988D+01 0.056859 0.130922 Vib (V=0) 11 0.112524D+01 0.051243 0.117992 Vib (V=0) 12 0.106872D+01 0.028865 0.066465 Vib (V=0) 13 0.106251D+01 0.026334 0.060636 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.903728D+06 5.956038 13.714284 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010714 -0.000003781 0.000001017 2 6 0.000007965 -0.000000244 -0.000000474 3 6 0.000018542 -0.000003362 0.000002657 4 6 0.000000335 -0.000002600 -0.000002800 5 6 0.000017365 -0.000006084 -0.000004773 6 6 -0.000011374 0.000006580 0.000003502 7 1 0.000001284 0.000003695 0.000000312 8 1 -0.000001763 0.000004513 0.000001471 9 1 -0.000002905 -0.000001083 -0.000002457 10 1 0.000001954 -0.000003365 -0.000001602 11 8 0.000006039 -0.000016927 -0.000034776 12 16 -0.000001276 -0.000015323 0.000043986 13 8 0.000028190 0.000023643 -0.000010349 14 6 -0.000049487 -0.000024070 0.000011742 15 1 0.000015696 0.000008213 0.000010665 16 1 0.000002273 0.000014371 -0.000000214 17 6 -0.000034297 0.000031425 -0.000020073 18 1 0.000006256 -0.000011665 0.000000410 19 1 0.000005916 -0.000003935 0.000001755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049487 RMS 0.000015077 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 --- 0.00033 0.00180 0.00368 0.00637 0.01459 Eigenvalues --- 0.01552 0.01570 0.02416 0.02701 0.03371 Eigenvalues --- 0.04274 0.04596 0.04862 0.05319 0.05365 Eigenvalues --- 0.05609 0.05841 0.07025 0.07422 0.08540 Eigenvalues --- 0.10195 0.10254 0.12124 0.12324 0.13080 Eigenvalues --- 0.13322 0.18210 0.21202 0.21678 0.22219 Eigenvalues --- 0.22793 0.29650 0.32140 0.34440 0.40124 Eigenvalues --- 0.44193 0.48119 0.50366 0.54845 0.56260 Eigenvalues --- 0.56906 0.59137 0.61929 0.68383 0.77069 Eigenvalues --- 0.94144 0.95289 1.01355 1.04087 1.22460 Eigenvalues --- 1.23458 Angle between quadratic step and forces= 83.50 degrees. Linear search not attempted -- first point. TrRot= 0.000153 -0.000258 -0.001234 2.782528 0.000315 -2.782465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.62699 -0.00001 0.00000 -0.00060 -0.00026 5.62672 Y1 -1.88463 0.00000 0.00000 -0.00027 -0.00020 -1.88483 Z1 -0.21070 0.00000 0.00000 -0.00172 -0.00109 -0.21179 X2 3.21188 0.00001 0.00000 -0.00009 0.00018 3.21206 Y2 -2.84793 0.00000 0.00000 -0.00015 -0.00018 -2.84811 Z2 0.20996 0.00000 0.00000 0.00133 0.00136 0.21132 X3 1.12300 0.00002 0.00000 0.00024 0.00035 1.12335 Y3 -1.21627 0.00000 0.00000 0.00004 -0.00010 -1.21638 Z3 0.42087 0.00000 0.00000 0.00265 0.00188 0.42275 X4 1.48172 0.00000 0.00000 -0.00014 -0.00013 1.48158 Y4 1.40727 0.00000 0.00000 -0.00004 -0.00018 1.40709 Z4 0.19167 0.00000 0.00000 0.00122 0.00027 0.19194 X5 3.92599 0.00002 0.00000 -0.00066 -0.00059 3.92540 Y5 2.35602 -0.00001 0.00000 -0.00024 -0.00028 2.35574 Z5 -0.23527 0.00000 0.00000 -0.00231 -0.00265 -0.23792 X6 5.98693 -0.00001 0.00000 -0.00094 -0.00071 5.98622 Y6 0.72710 0.00001 0.00000 -0.00038 -0.00031 0.72679 Z6 -0.43377 0.00000 0.00000 -0.00376 -0.00331 -0.43708 X7 7.23387 0.00000 0.00000 -0.00064 -0.00018 7.23369 Y7 -3.16184 0.00000 0.00000 -0.00022 -0.00006 -3.16190 Z7 -0.36354 0.00000 0.00000 -0.00265 -0.00140 -0.36494 X8 2.93939 0.00000 0.00000 0.00001 0.00035 2.93975 Y8 -4.88002 0.00000 0.00000 -0.00002 -0.00005 -4.88007 Z8 0.39022 0.00000 0.00000 0.00271 0.00288 0.39310 X9 4.21811 0.00000 0.00000 -0.00093 -0.00094 4.21718 Y9 4.38777 0.00000 0.00000 -0.00034 -0.00038 4.38739 Z9 -0.40823 0.00000 0.00000 -0.00396 -0.00443 -0.41266 X10 7.87224 0.00000 0.00000 -0.00130 -0.00102 7.87122 Y10 1.48338 0.00000 0.00000 -0.00065 -0.00049 1.48289 Z10 -0.75934 0.00000 0.00000 -0.00654 -0.00562 -0.76497 X11 -3.11011 0.00001 0.00000 -0.00181 -0.00202 -3.11212 Y11 2.33331 -0.00002 0.00000 0.00083 0.00045 2.33376 Z11 0.71074 -0.00003 0.00000 -0.00713 -0.00954 0.70120 X12 -3.68106 0.00000 0.00000 0.00287 0.00332 -3.67773 Y12 -0.43329 -0.00002 0.00000 -0.00223 -0.00282 -0.43611 Z12 -0.92679 0.00004 0.00000 -0.00280 -0.00506 -0.93186 X13 -6.22283 0.00003 0.00000 0.00150 0.00177 -6.22106 Y13 -1.18061 0.00002 0.00000 -0.00072 -0.00139 -1.18199 Z13 -0.14381 -0.00001 0.00000 -0.00613 -0.00906 -0.15287 X14 -0.62727 -0.00005 0.00000 0.00017 0.00000 -0.62728 Y14 3.31239 -0.00002 0.00000 -0.00018 -0.00043 3.31195 Z14 0.38105 0.00001 0.00000 0.00521 0.00342 0.38447 X15 -0.39080 0.00002 0.00000 -0.00281 -0.00356 -0.39437 Y15 4.51477 0.00001 0.00000 -0.00887 -0.00892 4.50586 Z15 2.09399 0.00001 0.00000 0.01182 0.00998 2.10397 X16 -0.66670 0.00000 0.00000 0.00473 0.00498 -0.66172 Y16 4.55089 0.00001 0.00000 0.00852 0.00807 4.55896 Z16 -1.31327 0.00000 0.00000 0.01137 0.00943 -1.30383 X17 -1.42475 -0.00003 0.00000 0.00006 0.00010 -1.42465 Y17 -2.29635 0.00003 0.00000 0.00132 0.00107 -2.29528 Z17 0.89623 -0.00002 0.00000 0.00422 0.00282 0.89905 X18 -1.57899 0.00001 0.00000 0.00008 0.00039 -1.57860 Y18 -4.31438 -0.00001 0.00000 0.00002 -0.00030 -4.31468 Z18 0.39089 0.00000 0.00000 0.00931 0.00809 0.39898 X19 -1.89359 0.00001 0.00000 -0.00145 -0.00202 -1.89561 Y19 -2.21499 0.00000 0.00000 0.00653 0.00648 -2.20851 Z19 2.94230 0.00000 0.00000 0.00360 0.00205 2.94435 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 22:54:07 2018.