Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8616. 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- endo-ts2(frequency).chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full --------------------------------------------------------------------- 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 2.51564 -1.17079 -0.23123 C 1.42786 -1.40197 0.54121 C 0.48959 -0.33535 0.88068 C 0.76251 0.99845 0.35244 C 1.93559 1.17377 -0.49827 C 2.77851 0.14929 -0.7668 H 3.21975 -1.96597 -0.47672 H 1.21491 -2.394 0.93842 H 2.10952 2.17198 -0.90104 H 3.66157 0.27961 -1.38855 O -1.76672 1.13234 -0.44923 S -2.06528 -0.27945 -0.28943 O -1.81703 -1.38205 -1.1588 C -0.12965 2.02163 0.52502 H -0.88684 2.0415 1.30125 H -0.05855 2.94954 -0.02941 C -0.67849 -0.62091 1.54608 H -0.90999 -1.62744 1.87097 H -1.24521 0.12903 2.08544 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 2.515643 -1.170789 -0.231234 2 6 0 1.427858 -1.401974 0.541210 3 6 0 0.489587 -0.335346 0.880684 4 6 0 0.762507 0.998448 0.352442 5 6 0 1.935586 1.173765 -0.498266 6 6 0 2.778511 0.149289 -0.766804 7 1 0 3.219747 -1.965974 -0.476722 8 1 0 1.214910 -2.393998 0.938415 9 1 0 2.109516 2.171979 -0.901038 10 1 0 3.661573 0.279613 -1.388546 11 8 0 -1.766719 1.132340 -0.449231 12 16 0 -2.065277 -0.279454 -0.289433 13 8 0 -1.817034 -1.382053 -1.158802 14 6 0 -0.129653 2.021633 0.525022 15 1 0 -0.886835 2.041497 1.301251 16 1 0 -0.058546 2.949536 -0.029408 17 6 0 -0.678491 -0.620905 1.546083 18 1 0 -0.909987 -1.627438 1.870974 19 1 0 -1.245209 0.129027 2.085441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354028 0.000000 3 C 2.457484 1.460579 0.000000 4 C 2.849518 2.498069 1.460319 0.000000 5 C 2.429960 2.823602 2.503963 1.459642 0.000000 6 C 1.448634 2.437536 2.861514 2.457245 1.353583 7 H 1.090113 2.136621 3.457640 3.938698 3.392270 8 H 2.134532 1.089601 2.183455 3.472279 3.913101 9 H 3.433318 3.913806 3.476404 2.182389 1.090371 10 H 2.180870 3.397231 3.948300 3.457217 2.138022 11 O 4.867294 4.196313 3.002281 2.656613 3.702861 12 S 4.667193 3.761916 2.810628 3.168817 4.261732 13 O 4.435888 3.663299 3.252015 3.821606 4.588101 14 C 4.214389 3.761275 2.462784 1.368445 2.455852 15 H 4.923835 4.218170 2.778632 2.169912 3.457930 16 H 4.862536 4.633642 3.452415 2.150972 2.711043 17 C 3.696447 2.461005 1.374302 2.474582 3.772745 18 H 4.045089 2.699005 2.146854 3.463878 4.642986 19 H 4.604401 3.445853 2.162545 2.791075 4.229004 6 7 8 9 10 6 C 0.000000 7 H 2.180178 0.000000 8 H 3.438158 2.491022 0.000000 9 H 2.134677 4.305266 5.003204 0.000000 10 H 1.087817 2.463594 4.306867 2.495515 0.000000 11 O 4.661154 5.870703 4.821901 4.038586 5.574568 12 S 4.886101 5.550757 4.091275 4.879803 5.858107 13 O 4.859805 5.116186 3.822962 5.302394 5.729664 14 C 3.692141 5.303111 4.634279 2.658971 4.590182 15 H 4.614332 6.007081 4.921646 3.720917 5.570212 16 H 4.053891 5.925330 5.577789 2.462687 4.776508 17 C 4.230072 4.593170 2.664223 4.643445 5.315932 18 H 4.870282 4.762456 2.443863 5.589009 5.929627 19 H 4.932143 5.557836 3.705875 4.934257 6.013965 11 12 13 14 15 11 O 0.000000 12 S 1.451838 0.000000 13 O 2.613081 1.425886 0.000000 14 C 2.102379 3.115281 4.155430 0.000000 15 H 2.159849 3.050543 4.317155 1.084551 0.000000 16 H 2.529092 3.810638 4.809415 1.083260 1.811422 17 C 2.870433 2.325701 3.031836 2.885619 2.681741 18 H 3.705903 2.796268 3.172143 3.966891 3.712978 19 H 2.775459 2.545466 3.624287 2.694686 2.097839 16 17 18 19 16 H 0.000000 17 C 3.951525 0.000000 18 H 5.028429 1.082706 0.000000 19 H 3.719681 1.083732 1.800983 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 2.515643 -1.170789 -0.231234 2 6 0 1.427858 -1.401974 0.541210 3 6 0 0.489587 -0.335346 0.880684 4 6 0 0.762507 0.998448 0.352442 5 6 0 1.935586 1.173765 -0.498266 6 6 0 2.778511 0.149289 -0.766804 7 1 0 3.219747 -1.965974 -0.476722 8 1 0 1.214910 -2.393998 0.938415 9 1 0 2.109516 2.171979 -0.901038 10 1 0 3.661573 0.279613 -1.388546 11 8 0 -1.766719 1.132340 -0.449231 12 16 0 -2.065277 -0.279454 -0.289433 13 8 0 -1.817034 -1.382053 -1.158802 14 6 0 -0.129653 2.021633 0.525022 15 1 0 -0.886835 2.041497 1.301251 16 1 0 -0.058546 2.949536 -0.029408 17 6 0 -0.678491 -0.620905 1.546083 18 1 0 -0.909987 -1.627438 1.870974 19 1 0 -1.245209 0.129027 2.085441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575870 0.8108645 0.6889609 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.753876386275 -2.212470376791 -0.436968868189 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 2.698260662514 -2.649346796106 1.022738744802 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 0.925185352422 -0.633712062275 1.664251634037 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 1.440929306490 1.886793336307 0.666018922149 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 3.657727335307 2.218094542560 -0.941586216906 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 5.250624814306 0.282115537382 -1.449049493179 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 6.084440176226 -3.715152197862 -0.900873957099 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 2.295847337920 -4.524000489659 1.773347413414 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 3.986407325174 4.104445637889 -1.702714990901 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 6.919370142686 0.528392273534 -2.623971598491 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 -3.338615171935 2.139812354047 -0.848923495980 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 -3.902807918626 -0.528091684862 -0.546949039397 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 -3.433696549802 -2.611701810250 -2.189818357818 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 -0.245008838562 3.820332701277 0.992147858162 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 -1.675875452834 3.857870163209 2.459008084566 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 -0.110636153474 5.573815254605 -0.055573001693 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 -1.282162147564 -1.173340456486 2.921673513133 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 -1.719626111360 -3.075412187922 3.535628526172 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 -2.353104019557 0.243825598412 3.940912420714 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 341.0709871882 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) = -0.540824204091E-02 A.U. after 22 cycles NFock= 21 Conv=0.99D-08 -V/T= 0.9998 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=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.22D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 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 -- -1.16687 -1.09744 -1.08153 -1.01591 -0.98976 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74641 -0.71336 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56413 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43962 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37825 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18168 0.18731 0.19370 0.20682 Alpha virt. eigenvalues -- 0.20815 0.21282 0.21435 0.21469 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09744 -1.08153 -1.01591 -0.98976 1 1 C 1S 0.01746 0.28011 -0.16945 0.37493 -0.15792 2 1PX -0.00949 -0.07614 0.03875 -0.01539 0.08769 3 1PY 0.00542 0.07245 -0.03902 0.06648 0.07891 4 1PZ 0.00376 0.03007 -0.01486 -0.00703 -0.07867 5 2 C 1S 0.03682 0.30291 -0.16241 0.15007 -0.36706 6 1PX -0.01455 0.00722 -0.01904 0.15420 0.04005 7 1PY 0.01572 0.10459 -0.04559 -0.00646 -0.01963 8 1PZ 0.00064 -0.03297 0.02464 -0.09602 -0.01963 9 3 C 1S 0.09732 0.38043 -0.12685 -0.27187 -0.31002 10 1PX -0.03427 0.03683 -0.04716 0.15042 0.04023 11 1PY 0.00679 0.03574 0.01152 -0.08262 0.18563 12 1PZ -0.00918 -0.04392 0.02571 -0.06011 -0.06055 13 4 C 1S 0.06825 0.38384 -0.10973 -0.27888 0.29202 14 1PX -0.02356 0.01059 -0.04875 0.16614 0.03750 15 1PY -0.01772 -0.05937 0.03626 -0.04588 0.19157 16 1PZ 0.00483 -0.00584 0.01388 -0.08311 -0.08852 17 5 C 1S 0.02356 0.30719 -0.15154 0.14489 0.38240 18 1PX -0.01038 -0.03228 -0.00480 0.13181 -0.03102 19 1PY -0.00768 -0.09032 0.05332 -0.10973 0.01346 20 1PZ 0.00675 0.04647 -0.01384 -0.05437 0.01745 21 6 C 1S 0.01506 0.27686 -0.16411 0.36624 0.17679 22 1PX -0.00852 -0.09259 0.04632 -0.03902 -0.04931 23 1PY -0.00031 -0.00295 0.00637 -0.04771 0.13496 24 1PZ 0.00494 0.06166 -0.03271 0.03946 -0.00470 25 7 H 1S 0.00366 0.08042 -0.05203 0.14333 -0.06409 26 8 H 1S 0.01328 0.09186 -0.05036 0.03756 -0.16768 27 9 H 1S 0.00664 0.09596 -0.04542 0.03481 0.17744 28 10 H 1S 0.00299 0.07870 -0.04977 0.13846 0.07089 29 11 O 1S 0.39518 0.16922 0.59361 0.15460 0.03066 30 1PX -0.02490 0.01494 -0.04291 -0.05881 0.02202 31 1PY -0.23577 -0.03168 -0.17851 -0.06515 0.01470 32 1PZ 0.00751 0.03347 0.04031 -0.03089 0.00266 33 12 S 1S 0.62511 -0.05912 0.05836 0.03925 -0.00587 34 1PX 0.12201 0.02342 0.01407 -0.03443 -0.01738 35 1PY 0.01079 0.16731 0.42116 0.08150 -0.00056 36 1PZ -0.18342 0.09986 0.09830 -0.05426 -0.04743 37 1D 0 -0.02559 -0.00852 -0.03371 -0.01126 -0.00119 38 1D+1 -0.01120 0.00766 0.00700 -0.00485 -0.00460 39 1D-1 0.04960 -0.02978 -0.05370 -0.00612 0.00756 40 1D+2 -0.08189 0.00797 -0.02459 -0.01971 -0.00526 41 1D-2 0.00392 0.01390 0.03386 0.00483 0.00161 42 13 O 1S 0.47498 -0.28209 -0.47888 -0.02383 0.05905 43 1PX -0.02951 0.02665 0.03266 -0.00837 -0.00905 44 1PY 0.22480 -0.07536 -0.09056 0.00981 0.01410 45 1PZ 0.14904 -0.05986 -0.10116 -0.01355 -0.00149 46 14 C 1S 0.04413 0.20576 -0.00358 -0.33853 0.31395 47 1PX -0.00053 0.05322 -0.03966 -0.04411 0.08908 48 1PY -0.02951 -0.08544 0.00443 0.08564 -0.03165 49 1PZ -0.00118 -0.00998 0.00106 -0.01454 -0.04008 50 15 H 1S 0.02624 0.08196 0.01767 -0.15048 0.09581 51 16 H 1S 0.01080 0.06887 -0.00172 -0.11762 0.14624 52 17 C 1S 0.09892 0.18260 -0.02671 -0.30860 -0.30692 53 1PX -0.00114 0.08344 -0.03499 -0.07193 -0.09605 54 1PY 0.01573 0.03648 0.01517 -0.05436 0.02750 55 1PZ -0.04588 -0.04851 0.01272 0.04137 0.04128 56 18 H 1S 0.03503 0.05692 -0.01693 -0.10549 -0.14019 57 19 H 1S 0.04549 0.07305 0.00801 -0.13944 -0.09547 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74641 -0.71336 1 1 C 1S 0.30194 0.27566 0.10348 -0.14674 0.19184 2 1PX -0.08461 0.16801 0.14116 -0.00146 0.04890 3 1PY -0.14293 0.05067 0.14544 0.10897 -0.12680 4 1PZ 0.09576 -0.12548 -0.13061 -0.02704 0.00515 5 2 C 1S 0.28024 -0.19861 -0.29886 0.04890 -0.12707 6 1PX 0.16267 0.12118 0.01991 -0.15541 0.18487 7 1PY -0.05308 -0.07507 0.18802 0.06589 -0.06196 8 1PZ -0.08803 -0.06444 -0.06072 0.09164 -0.09872 9 3 C 1S -0.13620 -0.18341 0.20355 0.16185 -0.13085 10 1PX 0.14825 -0.22227 0.01397 0.04675 -0.09434 11 1PY 0.01979 -0.00038 0.30599 -0.09994 0.13129 12 1PZ -0.08515 0.12751 -0.08082 0.02865 0.05405 13 4 C 1S 0.10879 -0.20000 0.21731 -0.14603 0.16048 14 1PX -0.13708 -0.17434 -0.10162 -0.08220 0.11975 15 1PY 0.14114 0.14442 -0.25719 -0.06341 0.03450 16 1PZ 0.04175 0.06553 0.14589 0.06735 -0.08918 17 5 C 1S -0.30087 -0.17136 -0.28634 -0.07354 0.10643 18 1PX -0.13932 0.14446 -0.05281 0.15107 -0.18575 19 1PY 0.06891 -0.04312 -0.17301 -0.07636 0.08884 20 1PZ 0.07014 -0.08818 0.08588 -0.08113 0.10134 21 6 C 1S -0.26357 0.30227 0.10912 0.16775 -0.18831 22 1PX 0.03382 0.11956 0.06548 0.05363 -0.07105 23 1PY -0.20569 -0.15393 -0.22697 0.06315 -0.09175 24 1PZ 0.03404 -0.03767 0.02125 -0.05285 0.07412 25 7 H 1S 0.15055 0.18167 0.05575 -0.11080 0.16355 26 8 H 1S 0.11608 -0.07446 -0.25268 0.02451 -0.06670 27 9 H 1S -0.12570 -0.06553 -0.24985 -0.04259 0.05750 28 10 H 1S -0.12722 0.19355 0.05821 0.12451 -0.15390 29 11 O 1S 0.05733 -0.05198 -0.03167 0.41801 0.29726 30 1PX 0.03527 0.04909 -0.00432 0.07441 0.01839 31 1PY 0.03721 0.03399 -0.03255 0.25309 0.15718 32 1PZ 0.00901 0.05789 -0.01114 -0.02185 -0.04163 33 12 S 1S -0.04026 0.03298 -0.00684 -0.41633 -0.31014 34 1PX -0.01673 0.03052 0.00521 0.01562 0.02093 35 1PY 0.00273 -0.03436 0.01493 -0.00279 -0.00064 36 1PZ -0.05382 0.07902 -0.02595 -0.08779 -0.00342 37 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 38 1D+1 -0.00519 0.00551 -0.00103 -0.00489 0.00107 39 1D-1 0.00823 0.00405 0.00034 0.01274 -0.00116 40 1D+2 -0.00409 0.01051 0.00029 -0.00766 -0.00642 41 1D-2 0.00227 -0.00063 0.00224 0.00006 -0.00124 42 13 O 1S 0.06576 -0.01846 -0.00139 0.40031 0.31363 43 1PX -0.00669 0.00848 0.00029 0.03157 0.03581 44 1PY 0.00565 -0.00715 0.00762 -0.14189 -0.15212 45 1PZ -0.01140 0.02219 -0.01045 -0.13646 -0.11185 46 14 C 1S 0.36730 0.27439 -0.15001 0.12067 -0.20910 47 1PX 0.01723 -0.09137 0.02576 -0.14438 0.10422 48 1PY -0.00268 0.05762 -0.17516 0.07425 -0.11823 49 1PZ -0.00293 0.05005 0.04921 0.02344 -0.07170 50 15 H 1S 0.15466 0.19282 -0.06939 0.12468 -0.16432 51 16 H 1S 0.16779 0.13580 -0.17392 0.08560 -0.13453 52 17 C 1S -0.33198 0.31792 -0.16508 -0.09026 0.23978 53 1PX -0.02961 -0.09550 0.07808 0.16674 -0.10614 54 1PY 0.00325 0.02336 0.14303 -0.01674 0.00495 55 1PZ 0.01045 0.05889 -0.08024 -0.02334 0.13813 56 18 H 1S -0.14840 0.15594 -0.17930 -0.06041 0.15030 57 19 H 1S -0.13515 0.20959 -0.07439 -0.10496 0.18001 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56413 -0.54223 1 1 C 1S 0.03725 -0.02565 0.18477 -0.01430 -0.02111 2 1PX 0.25915 -0.12188 0.10281 -0.04049 0.13821 3 1PY -0.22771 -0.24830 -0.12717 0.01225 -0.11634 4 1PZ -0.11135 0.14837 -0.04245 -0.07609 -0.02682 5 2 C 1S 0.00623 0.07846 -0.18115 0.00660 -0.00799 6 1PX -0.11177 0.19914 0.05140 -0.07871 -0.04875 7 1PY -0.22490 -0.20046 0.18746 -0.05282 -0.05405 8 1PZ 0.12762 -0.07267 -0.10213 -0.08098 0.08922 9 3 C 1S 0.10233 -0.02699 0.20189 -0.05866 0.02358 10 1PX -0.15142 -0.08172 -0.16007 -0.10873 0.12610 11 1PY -0.05276 0.27293 -0.03028 -0.07567 0.08717 12 1PZ 0.09878 -0.01192 0.05991 -0.20844 -0.02678 13 4 C 1S 0.09189 -0.02707 -0.21223 0.01078 0.06882 14 1PX -0.11653 -0.17189 0.10947 -0.11278 0.09376 15 1PY 0.15457 -0.16603 -0.14003 -0.01967 -0.13604 16 1PZ 0.02315 0.17003 -0.05932 -0.21468 0.02853 17 5 C 1S 0.00555 0.08366 0.17287 -0.01088 0.01844 18 1PX -0.00725 0.23841 0.00770 -0.08592 -0.04001 19 1PY 0.27420 0.02792 0.20119 -0.05553 0.01581 20 1PZ -0.07678 -0.16296 -0.07575 -0.05899 0.05469 21 6 C 1S 0.03863 -0.03063 -0.19099 0.01702 -0.01866 22 1PX 0.30361 -0.01609 -0.14044 -0.04016 0.10144 23 1PY -0.00757 0.30609 -0.03169 -0.03912 0.03071 24 1PZ -0.20125 -0.07348 0.09181 -0.05556 -0.04736 25 7 H 1S 0.25522 0.03184 0.21010 -0.02036 0.12016 26 8 H 1S 0.17607 0.10699 -0.24339 0.02847 0.06250 27 9 H 1S 0.18347 0.11603 0.24061 -0.03699 -0.00009 28 10 H 1S 0.25330 0.02634 -0.21264 0.00533 0.07176 29 11 O 1S -0.01549 -0.02771 0.00330 0.09501 0.27021 30 1PX -0.02259 0.07668 0.04000 0.45806 -0.05684 31 1PY -0.06267 -0.00539 0.04545 0.12533 0.48178 32 1PZ -0.09601 0.13701 0.01602 0.15937 -0.00977 33 12 S 1S -0.03073 -0.00741 0.01929 0.00653 0.07341 34 1PX 0.00198 0.06360 0.04070 0.39699 -0.22169 35 1PY 0.03499 0.00453 -0.02763 -0.18237 -0.30986 36 1PZ -0.08733 0.08980 -0.00884 0.21493 -0.00500 37 1D 0 -0.00267 -0.00281 0.00171 -0.01159 0.01556 38 1D+1 -0.00337 0.00291 -0.00067 -0.01491 0.01178 39 1D-1 -0.01246 0.01549 0.00858 0.01638 0.06066 40 1D+2 -0.00074 0.00395 0.00908 0.03262 -0.01041 41 1D-2 0.00189 0.00698 -0.00375 0.00076 -0.02735 42 13 O 1S -0.00682 0.05630 -0.05058 -0.08544 -0.25808 43 1PX 0.00318 0.04406 0.01649 0.29443 -0.30345 44 1PY 0.02291 -0.05177 0.05079 -0.00574 0.20713 45 1PZ -0.04022 0.00123 0.03782 0.26847 0.35881 46 14 C 1S -0.06468 -0.05336 0.01702 -0.04892 -0.03259 47 1PX 0.22173 -0.17260 -0.20522 -0.07229 -0.13487 48 1PY -0.15024 -0.20819 0.29064 -0.13078 -0.00036 49 1PZ -0.09532 0.21572 -0.00976 -0.19803 0.06714 50 15 H 1S -0.19353 0.16449 0.10396 -0.08817 0.09177 51 16 H 1S -0.07236 -0.22063 0.18059 -0.03606 -0.04280 52 17 C 1S -0.06813 -0.05982 -0.02748 -0.04060 -0.01658 53 1PX 0.25318 -0.06640 0.26016 -0.09830 -0.07599 54 1PY -0.02641 0.32438 0.11962 -0.11910 -0.06311 55 1PZ -0.14569 -0.02013 -0.21400 -0.22735 0.09514 56 18 H 1S -0.07792 -0.21222 -0.17340 0.02484 0.06879 57 19 H 1S -0.18855 0.14148 -0.11890 -0.11846 0.02545 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 1 1 C 1S -0.02189 0.03194 0.05400 -0.04946 0.00715 2 1PX 0.17882 -0.23981 -0.09801 -0.13002 0.09952 3 1PY -0.04138 0.11252 0.13251 0.02564 0.33993 4 1PZ -0.10207 0.12753 0.00215 0.02967 -0.01317 5 2 C 1S 0.02375 0.05967 -0.02715 0.05499 0.06997 6 1PX -0.18501 0.11676 0.03913 0.06133 -0.08370 7 1PY 0.06862 0.40596 0.02051 -0.12798 -0.03333 8 1PZ 0.10014 -0.17720 -0.07182 -0.05222 0.21982 9 3 C 1S 0.03923 0.04624 -0.03070 0.01776 -0.04983 10 1PX 0.21351 0.15753 -0.19025 -0.15526 0.01941 11 1PY -0.03511 -0.03195 -0.13931 0.07397 -0.14794 12 1PZ -0.14806 -0.08092 0.08463 0.01870 0.20621 13 4 C 1S 0.02352 -0.04405 -0.02539 -0.01000 -0.05469 14 1PX 0.17799 -0.17290 -0.15874 0.01765 0.13876 15 1PY -0.12349 0.06534 0.24171 -0.02033 0.22688 16 1PZ -0.05137 0.06961 0.03767 -0.13002 0.01346 17 5 C 1S 0.01950 -0.06576 0.01684 -0.06878 0.04247 18 1PX -0.14726 0.06079 0.08302 -0.07913 -0.08210 19 1PY 0.17206 0.40640 -0.01135 -0.10174 0.18464 20 1PZ 0.06750 -0.17324 -0.05843 0.00146 0.14725 21 6 C 1S -0.03616 -0.03059 0.01378 0.05909 0.02611 22 1PX 0.20450 0.23928 -0.18038 0.03970 0.03046 23 1PY -0.11159 -0.06667 -0.04210 0.00134 -0.28765 24 1PZ -0.09222 -0.14953 0.11786 -0.08926 0.20248 25 7 H 1S 0.11431 -0.17790 -0.09179 -0.11146 -0.13529 26 8 H 1S 0.02158 -0.29558 -0.05242 0.08172 0.12644 27 9 H 1S 0.09198 0.29321 0.02071 -0.10796 0.09915 28 10 H 1S 0.13013 0.17886 -0.15489 0.09501 -0.07940 29 11 O 1S -0.08597 0.05079 0.05637 0.05400 0.03582 30 1PX -0.12503 0.02936 -0.23414 -0.11570 0.12709 31 1PY -0.12772 0.06844 0.09128 0.10280 0.05872 32 1PZ 0.40030 -0.05075 0.28484 0.05771 0.02332 33 12 S 1S 0.07586 -0.00165 0.08333 0.05289 -0.02538 34 1PX -0.04402 -0.00839 -0.24945 -0.12833 0.11597 35 1PY 0.07945 -0.05537 -0.06339 -0.05501 -0.05340 36 1PZ 0.34095 -0.00644 0.24264 0.13869 -0.02378 37 1D 0 -0.04885 0.00611 -0.04649 -0.01242 0.00827 38 1D+1 0.01743 -0.00050 0.03382 0.02084 -0.01473 39 1D-1 0.01009 0.00268 0.02946 0.00883 0.02580 40 1D+2 -0.04061 0.00251 -0.05451 -0.01555 0.00858 41 1D-2 0.00599 -0.00167 -0.00102 -0.00288 -0.00701 42 13 O 1S 0.20936 -0.04069 0.06786 0.02787 -0.06073 43 1PX 0.03627 -0.02991 -0.24977 -0.14122 0.10618 44 1PY -0.37231 0.03581 -0.27010 -0.14071 0.12754 45 1PZ 0.02246 0.05627 0.17378 0.10472 0.08051 46 14 C 1S -0.02748 -0.02139 0.01517 -0.03230 -0.04341 47 1PX -0.13829 0.10992 0.10605 0.15909 -0.01871 48 1PY 0.10645 -0.08593 -0.26444 0.25767 -0.12948 49 1PZ 0.09390 -0.08804 0.07912 -0.37947 0.16330 50 15 H 1S 0.12421 -0.11238 -0.01200 -0.27507 0.09311 51 16 H 1S 0.01222 -0.01756 -0.18801 0.29790 -0.17261 52 17 C 1S -0.06370 0.02046 -0.01738 0.02974 -0.02586 53 1PX -0.20492 -0.13079 0.18685 0.00448 0.06021 54 1PY 0.00244 0.02104 -0.13446 0.43052 0.38986 55 1PZ 0.02496 0.09370 -0.20400 -0.08189 0.05965 56 18 H 1S 0.00473 0.02794 0.00595 -0.28432 -0.27239 57 19 H 1S 0.07325 0.09718 -0.20749 0.17888 0.18930 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45413 -0.43962 -0.43348 -0.42443 1 1 C 1S -0.00163 0.03048 0.00691 0.01486 0.00819 2 1PX 0.11080 0.28672 -0.07777 0.02813 0.05020 3 1PY -0.03920 -0.07550 -0.01350 0.31421 0.07628 4 1PZ 0.32499 -0.08933 -0.24457 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21 6 C 1S 1.10590 22 1PX 1.06237 23 1PY 0.98570 24 1PZ 1.05512 25 7 H 1S 0.85746 26 8 H 1S 0.83821 27 9 H 1S 0.85649 28 10 H 1S 0.84640 29 11 O 1S 1.88458 30 1PX 1.62488 31 1PY 1.42177 32 1PZ 1.71419 33 12 S 1S 1.87476 34 1PX 0.83049 35 1PY 0.77142 36 1PZ 0.85478 37 1D 0 0.07087 38 1D+1 0.01594 39 1D-1 0.12716 40 1D+2 0.18490 41 1D-2 0.07815 42 13 O 1S 1.87481 43 1PX 1.64455 44 1PY 1.47310 45 1PZ 1.62946 46 14 C 1S 1.13723 47 1PX 0.94297 48 1PY 1.02695 49 1PZ 0.99416 50 15 H 1S 0.84890 51 16 H 1S 0.85259 52 17 C 1S 1.12810 53 1PX 1.09154 54 1PY 1.17044 55 1PZ 1.13959 56 18 H 1S 0.82640 57 19 H 1S 0.82668 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058273 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243039 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808412 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142028 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079217 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209095 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 0.857457 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838213 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856487 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846396 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.645426 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808473 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 6.621926 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101312 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848900 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852586 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529678 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826396 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 0.826684 Mulliken charges: 1 1 C -0.058273 2 C -0.243039 3 C 0.191588 4 C -0.142028 5 C -0.079217 6 C -0.209095 7 H 0.142543 8 H 0.161787 9 H 0.143513 10 H 0.153604 11 O -0.645426 12 S 1.191527 13 O -0.621926 14 C -0.101312 15 H 0.151100 16 H 0.147414 17 C -0.529678 18 H 0.173604 19 H 0.173316 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084270 2 C -0.081252 3 C 0.191588 4 C -0.142028 5 C 0.064295 6 C -0.055491 11 O -0.645426 12 S 1.191527 13 O -0.621926 14 C 0.197202 17 C -0.182759 APT charges: 1 1 C 0.092271 2 C -0.377336 3 C 0.421862 4 C -0.389565 5 C 0.002416 6 C -0.388977 7 H 0.172860 8 H 0.181021 9 H 0.161257 10 H 0.194638 11 O -0.518890 12 S 1.084044 13 O -0.584917 14 C 0.035826 15 H 0.133585 16 H 0.187641 17 C -0.820290 18 H 0.226152 19 H 0.186392 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265131 2 C -0.196315 3 C 0.421862 4 C -0.389565 5 C 0.163673 6 C -0.194338 11 O -0.518890 12 S 1.084044 13 O -0.584917 14 C 0.357052 17 C -0.407746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4330 Y= 1.3990 Z= 2.4967 Tot= 2.8945 N-N= 3.410709871882D+02 E-N=-6.107218450098D+02 KE=-3.438875184609D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166868 -0.910272 2 O -1.097435 -1.073305 3 O -1.081533 -0.901509 4 O -1.015905 -1.014799 5 O -0.989758 -1.004415 6 O -0.902937 -0.910541 7 O -0.846335 -0.860963 8 O -0.773032 -0.778208 9 O -0.746409 -0.663256 10 O -0.713355 -0.678526 11 O -0.633008 -0.623532 12 O -0.610608 -0.581180 13 O -0.591272 -0.608798 14 O -0.564126 -0.457094 15 O -0.542229 -0.411873 16 O -0.534584 -0.438517 17 O -0.527143 -0.524073 18 O -0.517149 -0.439470 19 O -0.510289 -0.510848 20 O -0.496212 -0.483929 21 O -0.478657 -0.444111 22 O -0.454127 -0.442657 23 O -0.439625 -0.332841 24 O -0.433481 -0.429636 25 O -0.424429 -0.287685 26 O -0.399859 -0.381504 27 O -0.378254 -0.372071 28 O -0.341865 -0.293144 29 O -0.310611 -0.335619 30 V -0.035457 -0.293162 31 V -0.008136 -0.172494 32 V 0.022669 -0.138784 33 V 0.031839 -0.272287 34 V 0.045139 -0.197273 35 V 0.093215 -0.224213 36 V 0.104191 -0.046742 37 V 0.140927 -0.216703 38 V 0.143115 -0.210922 39 V 0.158666 -0.229720 40 V 0.169289 -0.198201 41 V 0.181685 -0.213897 42 V 0.187307 -0.207654 43 V 0.193705 -0.211958 44 V 0.206815 -0.223398 45 V 0.208151 -0.236809 46 V 0.212822 -0.253370 47 V 0.214350 -0.248243 48 V 0.214694 -0.242306 49 V 0.223195 -0.221069 50 V 0.224982 -0.220838 51 V 0.226765 -0.233540 52 V 0.233131 -0.242221 53 V 0.284561 -0.064584 54 V 0.293998 -0.120920 55 V 0.300040 -0.096032 56 V 0.305191 -0.103163 57 V 0.335967 -0.038830 Total kinetic energy from orbitals=-3.438875184609D+01 Exact polarizability: 132.284 -0.506 127.149 -18.881 -2.743 59.999 Approx polarizability: 99.501 -5.256 124.269 -19.009 1.580 50.916 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 --- -334.2764 -1.7331 -0.7534 -0.6454 0.0140 0.6915 Low frequencies --- 1.1522 63.4837 84.1762 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2352156 16.0666545 44.7137119 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 -- -334.2764 63.4837 84.1762 Red. masses -- 7.0682 7.4440 5.2902 Frc consts -- 0.4653 0.0177 0.0221 IR Inten -- 32.7429 1.6146 0.0352 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.12 0.06 0.00 0.22 0.04 0.20 2 6 -0.01 0.02 0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 3 6 0.00 0.00 -0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 4 6 -0.03 -0.07 -0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 5 6 -0.05 -0.01 0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 6 6 0.00 0.00 0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 7 1 0.00 0.01 0.02 0.13 0.07 -0.01 0.34 0.10 0.38 8 1 0.00 0.02 0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 9 1 -0.05 0.00 0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 10 1 0.00 0.04 0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 11 8 0.30 0.10 0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 12 16 0.09 0.01 0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 13 8 0.03 0.05 0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 14 6 -0.32 -0.17 -0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 15 1 0.05 0.00 0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 16 1 -0.44 -0.26 -0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 17 6 -0.22 -0.01 -0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 18 1 -0.15 -0.02 -0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 19 1 0.03 -0.04 0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 4 5 6 A A A Frequencies -- 115.2228 176.8524 224.0626 Red. masses -- 6.5543 8.9218 4.8693 Frc consts -- 0.0513 0.1644 0.1440 IR Inten -- 2.6450 1.3562 19.2755 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.02 0.14 0.03 0.08 -0.02 -0.03 -0.09 2 6 -0.10 -0.03 -0.15 0.06 -0.08 -0.07 0.04 -0.06 -0.03 3 6 -0.03 0.02 -0.13 -0.03 -0.15 -0.10 0.07 -0.05 0.12 4 6 0.03 0.01 -0.13 -0.08 -0.11 -0.06 -0.07 -0.07 -0.01 5 6 0.16 -0.01 0.05 -0.11 -0.05 -0.09 -0.02 -0.01 0.08 6 6 0.19 -0.02 0.17 0.03 0.04 0.02 0.02 0.03 0.06 7 1 -0.01 -0.08 0.03 0.27 0.11 0.19 -0.08 -0.03 -0.24 8 1 -0.25 -0.06 -0.29 0.09 -0.10 -0.12 0.03 -0.08 -0.09 9 1 0.25 0.00 0.11 -0.24 -0.07 -0.18 0.00 0.03 0.16 10 1 0.32 -0.01 0.36 0.04 0.10 0.05 0.08 0.10 0.16 11 8 -0.28 -0.01 0.18 -0.10 0.16 -0.18 -0.05 0.06 -0.11 12 16 -0.08 -0.07 0.10 -0.10 0.18 -0.03 0.02 0.06 -0.01 13 8 0.21 0.10 -0.04 0.31 -0.05 0.38 -0.01 0.11 -0.06 14 6 0.04 0.03 -0.19 -0.03 -0.11 0.09 -0.20 -0.15 -0.20 15 1 0.02 0.08 -0.20 -0.03 -0.19 0.09 -0.15 -0.06 -0.15 16 1 0.06 0.00 -0.23 -0.01 -0.03 0.22 -0.27 -0.22 -0.34 17 6 -0.02 0.08 -0.06 -0.01 -0.16 -0.08 0.20 -0.03 0.31 18 1 -0.02 0.10 0.00 -0.04 -0.19 -0.19 0.21 -0.01 0.37 19 1 0.08 0.12 -0.01 0.01 -0.20 0.00 0.14 -0.01 0.19 7 8 9 A A A Frequencies -- 242.7443 295.1580 304.8125 Red. masses -- 3.9103 14.1826 9.0808 Frc consts -- 0.1358 0.7280 0.4971 IR Inten -- 0.1958 60.3886 70.8478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.12 -0.04 -0.06 -0.06 -0.01 -0.03 0.02 2 6 0.15 0.05 0.16 0.02 0.00 0.04 0.01 -0.01 0.05 3 6 0.09 0.02 0.09 0.04 0.04 0.02 -0.04 -0.02 -0.04 4 6 0.10 0.02 0.11 -0.01 0.01 -0.04 -0.06 0.02 0.03 5 6 0.14 0.04 0.16 0.05 -0.01 0.05 -0.01 -0.01 0.07 6 6 -0.04 -0.04 -0.13 0.02 -0.04 0.03 -0.07 -0.04 -0.02 7 1 -0.12 -0.07 -0.25 -0.12 -0.09 -0.15 0.03 -0.01 0.07 8 1 0.28 0.10 0.37 0.02 0.03 0.10 0.06 0.02 0.14 9 1 0.27 0.09 0.36 0.15 0.01 0.15 0.04 0.00 0.11 10 1 -0.14 -0.07 -0.27 0.07 -0.02 0.11 -0.12 -0.04 -0.09 11 8 -0.08 0.01 -0.03 -0.27 0.22 0.48 -0.34 0.09 -0.25 12 16 -0.12 0.01 -0.01 0.21 0.09 -0.32 0.31 0.01 0.18 13 8 0.06 0.01 0.03 -0.15 -0.34 0.22 -0.12 0.06 -0.02 14 6 -0.02 -0.04 -0.09 -0.09 -0.02 -0.09 0.04 0.09 -0.04 15 1 -0.07 -0.01 -0.14 0.09 0.07 0.09 -0.18 0.11 -0.26 16 1 -0.04 -0.09 -0.18 -0.20 -0.09 -0.21 0.22 0.11 0.02 17 6 -0.04 -0.04 -0.13 0.03 0.01 -0.03 -0.08 -0.18 -0.16 18 1 -0.05 -0.07 -0.24 0.01 0.00 -0.07 -0.02 -0.27 -0.36 19 1 -0.07 -0.08 -0.11 -0.10 0.00 -0.15 -0.05 -0.33 0.09 10 11 12 A A A Frequencies -- 348.8159 420.3180 434.7466 Red. masses -- 2.7528 2.6377 2.5780 Frc consts -- 0.1973 0.2746 0.2871 IR Inten -- 15.3667 2.7179 9.3318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 -0.07 -0.10 -0.03 0.09 -0.01 0.15 2 6 -0.03 0.03 -0.01 -0.03 0.06 0.06 -0.10 -0.02 -0.13 3 6 -0.06 0.01 0.04 0.06 0.15 -0.01 0.03 0.07 -0.03 4 6 -0.05 0.01 0.03 0.00 0.13 -0.09 0.09 0.11 0.12 5 6 -0.05 -0.01 0.01 0.03 -0.01 -0.09 0.06 0.01 0.05 6 6 -0.02 0.02 0.01 0.04 -0.07 0.10 -0.08 -0.08 -0.10 7 1 -0.02 0.02 0.02 -0.22 -0.19 -0.15 0.26 0.05 0.46 8 1 -0.03 0.01 -0.04 -0.12 0.10 0.12 -0.26 -0.04 -0.27 9 1 -0.06 -0.01 -0.01 0.10 -0.07 -0.17 0.07 -0.03 -0.02 10 1 -0.02 0.04 0.02 0.16 -0.09 0.26 -0.29 -0.19 -0.41 11 8 0.09 -0.02 0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 12 16 -0.03 0.01 -0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 13 8 0.03 0.00 0.02 0.01 0.01 0.00 0.00 0.00 0.00 14 6 0.10 0.17 -0.16 -0.11 0.02 0.09 -0.10 -0.02 -0.02 15 1 0.04 0.44 -0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 16 1 0.29 0.05 -0.34 -0.32 0.10 0.21 -0.21 -0.04 -0.08 17 6 0.02 -0.24 0.05 0.11 -0.11 -0.05 0.08 -0.02 0.02 18 1 0.17 -0.34 -0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 19 1 -0.12 -0.43 0.14 -0.06 -0.33 0.07 0.09 -0.11 0.14 13 14 15 A A A Frequencies -- 448.0886 490.1343 558.0339 Red. masses -- 2.8213 4.8944 6.7865 Frc consts -- 0.3338 0.6928 1.2451 IR Inten -- 6.1202 0.6722 1.6905 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 2 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 3 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 4 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 5 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 6 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 7 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 8 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 9 1 -0.35 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 10 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 11 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 12 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 13 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 14 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 15 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 16 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 17 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 18 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 19 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 16 17 18 A A A Frequencies -- 703.0153 711.1357 747.8737 Red. masses -- 1.1948 2.2542 1.1283 Frc consts -- 0.3479 0.6717 0.3718 IR Inten -- 23.6442 0.2093 5.8705 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.04 0.01 0.05 0.00 0.00 0.01 2 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.01 3 6 0.02 0.01 0.04 0.12 0.04 0.20 -0.03 -0.01 -0.05 4 6 -0.04 -0.02 -0.05 -0.12 -0.05 -0.17 0.03 0.02 0.04 5 6 -0.01 0.00 0.01 0.02 0.01 0.03 0.01 0.01 0.01 6 6 -0.03 -0.01 -0.02 -0.02 -0.01 -0.04 0.01 0.00 0.01 7 1 0.10 0.04 0.13 -0.04 -0.02 -0.08 -0.06 -0.03 -0.09 8 1 0.01 0.00 0.00 -0.32 -0.15 -0.53 -0.05 -0.02 -0.07 9 1 0.17 0.08 0.27 0.13 0.06 0.21 -0.06 -0.03 -0.11 10 1 0.05 0.04 0.10 -0.12 -0.04 -0.18 -0.06 -0.03 -0.10 11 8 -0.02 0.00 -0.03 0.01 -0.01 0.01 -0.01 0.01 -0.01 12 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 13 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 14 6 0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 15 1 0.46 0.23 0.45 -0.09 -0.11 -0.08 0.12 0.07 0.12 16 1 -0.36 -0.21 -0.41 0.18 0.17 0.29 -0.15 -0.09 -0.18 17 6 0.00 0.01 0.00 -0.02 -0.01 -0.06 -0.01 -0.05 -0.03 18 1 -0.06 -0.02 -0.11 0.10 0.02 0.10 0.35 0.08 0.59 19 1 0.03 -0.01 0.06 -0.28 -0.02 -0.30 -0.35 0.04 -0.49 19 20 21 A A A Frequencies -- 812.6090 821.9339 853.9507 Red. masses -- 1.2638 5.8132 2.9222 Frc consts -- 0.4917 2.3139 1.2555 IR Inten -- 41.4710 3.1834 32.8724 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 2 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 3 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 4 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 5 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 6 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 7 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 8 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 9 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 10 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 11 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 12 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 13 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 14 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 15 1 0.16 0.05 0.15 -0.13 0.29 0.03 0.12 0.15 0.03 16 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.14 0.02 17 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 18 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 19 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 22 23 24 A A A Frequencies -- 894.0182 898.2361 948.7091 Red. masses -- 2.9097 1.9594 1.5133 Frc consts -- 1.3702 0.9314 0.8025 IR Inten -- 60.2585 42.9507 4.0293 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 0.04 -0.02 0.02 2 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 0.01 -0.08 -0.02 3 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 -0.02 0.02 0.00 4 6 0.04 0.06 0.05 -0.03 0.00 -0.05 -0.02 -0.01 0.00 5 6 0.02 0.05 -0.11 0.06 0.03 0.05 0.03 0.04 -0.08 6 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 0.05 0.02 0.00 7 1 -0.02 -0.02 -0.17 0.26 0.12 0.30 -0.03 -0.02 -0.17 8 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 0.10 -0.04 0.11 9 1 0.31 0.11 0.19 -0.23 -0.10 -0.41 0.16 0.09 0.12 10 1 0.26 0.00 0.33 -0.15 -0.08 -0.25 -0.04 -0.12 -0.15 11 8 0.01 0.21 -0.02 0.01 0.12 -0.02 0.00 -0.01 0.00 12 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 13 8 0.02 -0.13 -0.09 0.01 -0.07 -0.05 0.00 0.00 0.00 14 6 -0.05 0.07 0.00 -0.01 0.05 -0.01 -0.07 -0.04 0.09 15 1 -0.01 0.10 0.04 0.10 0.00 0.10 -0.22 0.48 -0.12 16 1 0.08 0.16 0.16 0.01 0.13 0.15 0.32 -0.21 -0.22 17 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 -0.04 0.09 0.02 18 1 -0.03 0.02 0.30 0.09 -0.01 0.10 0.28 -0.07 -0.16 19 1 0.20 0.02 0.25 -0.10 -0.07 0.03 -0.34 -0.27 0.13 25 26 27 A A A Frequencies -- 958.9906 962.0371 985.2726 Red. masses -- 1.5530 1.5213 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9165 2.9315 2.9969 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 2 6 0.05 -0.09 0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 3 6 -0.03 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 5 6 0.00 -0.03 0.08 -0.10 -0.07 -0.06 -0.05 -0.02 -0.06 6 6 -0.02 0.01 -0.06 0.03 0.02 0.05 0.07 0.03 0.11 7 1 0.13 0.11 -0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 8 1 -0.06 -0.16 -0.22 0.22 0.03 0.27 -0.21 -0.10 -0.34 9 1 -0.23 -0.09 -0.17 0.25 0.10 0.49 0.16 0.07 0.25 10 1 0.14 0.19 0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.41 11 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 14 6 0.03 0.03 -0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 15 1 0.14 -0.24 0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 16 1 -0.19 0.11 0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 17 6 -0.03 0.12 0.02 0.00 0.02 0.01 -0.01 0.01 0.00 18 1 0.39 -0.10 -0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 19 1 -0.37 -0.34 0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 28 29 30 A A A Frequencies -- 1037.4752 1054.8259 1106.1876 Red. masses -- 1.3556 1.2913 1.7958 Frc consts -- 0.8597 0.8465 1.2947 IR Inten -- 112.1685 6.1813 5.2037 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 2 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 3 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 7 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 8 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 9 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 10 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 11 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 12 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 13 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 14 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 15 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 16 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 17 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 18 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 19 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 31 32 33 A A A Frequencies -- 1167.2127 1185.7038 1194.5056 Red. masses -- 1.3589 13.4838 1.0618 Frc consts -- 1.0908 11.1690 0.8926 IR Inten -- 6.2781 185.4338 2.8540 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 4 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 5 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.31 0.38 -0.31 0.06 0.08 -0.05 -0.34 -0.41 0.34 8 1 -0.28 0.06 0.16 -0.05 0.03 0.07 0.24 -0.12 -0.12 9 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 10 1 -0.13 0.54 -0.06 -0.07 0.31 -0.04 -0.14 0.62 -0.08 11 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 12 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 13 8 0.00 0.02 0.01 0.10 -0.45 -0.35 0.00 0.01 0.01 14 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 15 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 16 1 0.16 -0.09 -0.07 0.16 0.01 0.11 0.03 -0.01 -0.01 17 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 18 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 19 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 34 35 36 A A A Frequencies -- 1272.7760 1307.3310 1322.7409 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2249 IR Inten -- 1.4704 20.4146 25.6628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.01 0.04 -0.01 -0.01 0.02 0.00 2 6 -0.01 -0.03 0.01 0.03 -0.03 -0.01 -0.01 0.04 0.00 3 6 -0.04 0.10 0.00 0.04 0.02 -0.03 0.03 -0.06 -0.01 4 6 0.06 0.05 -0.06 0.03 0.04 -0.03 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.01 -0.04 -0.02 0.03 0.03 -0.01 -0.02 6 6 -0.01 -0.02 0.01 -0.01 0.01 0.01 -0.01 -0.05 0.02 7 1 0.05 0.04 -0.04 -0.14 -0.15 0.13 0.05 0.10 -0.06 8 1 0.57 -0.27 -0.30 -0.07 0.03 0.04 -0.08 0.06 0.04 9 1 -0.54 0.19 0.31 -0.08 0.00 0.05 -0.20 0.07 0.11 10 1 -0.03 0.08 0.00 0.03 -0.19 0.03 -0.07 0.20 -0.01 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 -0.01 -0.03 0.02 0.00 0.00 0.01 0.02 -0.02 0.00 15 1 -0.01 0.08 -0.01 0.03 -0.14 0.03 -0.12 0.58 -0.16 16 1 0.10 -0.05 -0.03 0.18 -0.08 -0.12 -0.47 0.22 0.32 17 6 -0.01 -0.03 0.01 0.02 0.00 -0.01 0.02 0.01 -0.01 18 1 -0.07 0.00 0.02 -0.52 0.24 0.34 -0.14 0.08 0.10 19 1 0.09 0.11 -0.05 -0.30 -0.44 0.26 -0.13 -0.20 0.10 37 38 39 A A A Frequencies -- 1359.2716 1382.5673 1446.7148 Red. masses -- 1.8927 1.9373 6.5331 Frc consts -- 2.0604 2.1818 8.0563 IR Inten -- 5.7147 11.0013 22.7604 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.17 -0.18 -0.06 3 6 -0.04 0.09 0.01 0.04 -0.09 0.01 -0.11 0.36 -0.02 4 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 5 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 6 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 7 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 8 1 -0.20 0.04 0.12 -0.43 0.20 0.22 -0.05 -0.02 0.04 9 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 10 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 11 8 0.00 0.00 0.00 0.00 -0.01 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 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 15 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 16 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 17 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 18 1 0.14 -0.11 -0.10 0.23 -0.15 -0.15 -0.23 0.12 0.10 19 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 40 41 42 A A A Frequencies -- 1575.1306 1650.1023 1661.7851 Red. masses -- 8.4114 9.6651 9.8380 Frc consts -- 12.2956 15.5052 16.0069 IR Inten -- 116.2435 76.2051 9.7860 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.06 -0.14 -0.04 0.10 0.31 0.18 -0.25 2 6 0.16 0.00 -0.10 0.06 0.05 -0.06 -0.31 -0.07 0.22 3 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 -0.08 -0.02 0.04 4 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.18 0.04 5 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 -0.24 0.29 0.08 6 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 0.21 -0.40 -0.03 7 1 -0.08 -0.02 0.05 -0.01 0.11 -0.02 0.18 -0.03 -0.11 8 1 -0.21 0.13 0.09 0.11 0.01 -0.06 -0.05 -0.15 0.07 9 1 -0.19 0.03 0.11 -0.07 0.03 0.03 -0.03 0.19 -0.05 10 1 -0.07 0.08 0.01 0.00 0.11 -0.04 0.17 -0.10 -0.09 11 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 12 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 0.14 -0.16 -0.04 15 1 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 16 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.08 0.06 17 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 0.08 0.01 -0.05 18 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 19 1 0.16 -0.15 0.15 -0.15 0.15 0.03 0.05 -0.04 -0.02 43 44 45 A A A Frequencies -- 1735.5381 2708.0502 2717.0672 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0522 4.7359 4.7624 IR Inten -- 37.2168 39.7675 50.7820 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.26 0.08 0.00 0.00 0.00 0.01 -0.02 0.00 8 1 0.04 -0.18 0.03 0.00 -0.01 0.00 0.01 0.06 -0.02 9 1 -0.10 -0.13 0.10 -0.01 -0.05 0.02 0.00 0.01 0.00 10 1 -0.08 -0.22 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 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 0.01 -0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 15 1 0.01 -0.01 0.02 0.56 -0.06 -0.56 0.01 0.00 0.00 16 1 -0.01 -0.02 0.01 0.01 0.53 -0.29 0.00 0.00 0.00 17 6 -0.02 -0.01 0.02 0.00 0.00 0.00 -0.02 0.08 0.02 18 1 0.00 -0.02 0.00 0.00 0.01 0.00 -0.16 -0.53 0.20 19 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.44 -0.52 -0.42 46 47 48 A A A Frequencies -- 2744.2763 2747.3644 2756.1464 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.8058 53.2572 80.8080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 2 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 7 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 8 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 9 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 10 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 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 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 16 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 19 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 49 50 51 A A A Frequencies -- 2761.8234 2765.5281 2775.9019 Red. masses -- 1.0582 1.0732 1.0533 Frc consts -- 4.7556 4.8362 4.7822 IR Inten -- 212.2116 203.0529 125.2513 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 2 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 6 6 0.02 0.00 -0.01 -0.05 0.00 0.03 -0.01 0.00 0.01 7 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 0.08 -0.09 -0.03 8 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 -0.03 -0.15 0.06 9 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 0.01 0.08 -0.03 10 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 0.10 0.01 -0.07 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 0.03 -0.05 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 15 1 -0.38 0.01 0.40 -0.15 0.00 0.15 -0.09 0.00 0.10 16 1 0.04 0.61 -0.36 0.02 0.25 -0.15 0.01 0.15 -0.09 17 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 0.02 -0.04 18 1 0.02 0.08 -0.03 0.05 0.21 -0.07 -0.17 -0.70 0.23 19 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 -0.29 0.39 0.27 ------------------- - 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 -- 1088.776182225.700182619.51186 X 0.99948 -0.01443 -0.02898 Y 0.01347 0.99936 -0.03327 Z 0.02944 0.03286 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03892 0.03306 Rotational constants (GHZ): 1.65759 0.81086 0.68896 1 imaginary frequencies ignored. Zero-point vibrational energy 346560.9 (Joules/Mol) 82.83004 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.34 121.11 165.78 254.45 322.38 (Kelvin) 349.25 424.67 438.56 501.87 604.74 625.50 644.70 705.19 802.89 1011.48 1023.16 1076.02 1169.16 1182.58 1228.64 1286.29 1292.36 1364.98 1379.77 1384.16 1417.59 1492.69 1517.66 1591.56 1679.36 1705.96 1718.62 1831.24 1880.96 1903.13 1955.69 1989.20 2081.50 2266.26 2374.13 2390.94 2497.05 3896.28 3909.25 3948.40 3952.84 3965.48 3973.64 3978.97 3993.90 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095970 Sum of electronic and zero-point Energies= 0.126590 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090562 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.186 99.268 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.773 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.791 Vibration 3 0.608 1.937 3.179 Vibration 4 0.628 1.871 2.361 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.390 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.719259D-44 -44.143115 -101.643277 Total V=0 0.372955D+17 16.571656 38.157648 Vib (Bot) 0.931563D-58 -58.030788 -133.620827 Vib (Bot) 1 0.325149D+01 0.512083 1.179114 Vib (Bot) 2 0.244495D+01 0.388271 0.894026 Vib (Bot) 3 0.177551D+01 0.249323 0.574088 Vib (Bot) 4 0.113692D+01 0.055730 0.128324 Vib (Bot) 5 0.881290D+00 -0.054881 -0.126368 Vib (Bot) 6 0.806752D+00 -0.093260 -0.214739 Vib (Bot) 7 0.646067D+00 -0.189722 -0.436852 Vib (Bot) 8 0.622214D+00 -0.206060 -0.474472 Vib (Bot) 9 0.529337D+00 -0.276268 -0.636130 Vib (Bot) 10 0.417652D+00 -0.379185 -0.873106 Vib (Bot) 11 0.399294D+00 -0.398707 -0.918057 Vib (Bot) 12 0.383301D+00 -0.416460 -0.958933 Vib (Bot) 13 0.338247D+00 -0.470766 -1.083978 Vib (Bot) 14 0.279051D+00 -0.554316 -1.276361 Vib (V=0) 0.483040D+03 2.683983 6.180099 Vib (V=0) 1 0.378971D+01 0.578606 1.332290 Vib (V=0) 2 0.299556D+01 0.476477 1.097130 Vib (V=0) 3 0.234457D+01 0.370063 0.852102 Vib (V=0) 4 0.174201D+01 0.241051 0.555040 Vib (V=0) 5 0.151325D+01 0.179910 0.414259 Vib (V=0) 6 0.144913D+01 0.161108 0.370964 Vib (V=0) 7 0.131695D+01 0.119568 0.275316 Vib (V=0) 8 0.129822D+01 0.113347 0.260992 Vib (V=0) 9 0.122815D+01 0.089250 0.205506 Vib (V=0) 10 0.115149D+01 0.061258 0.141053 Vib (V=0) 11 0.113987D+01 0.056856 0.130916 Vib (V=0) 12 0.113002D+01 0.053085 0.122232 Vib (V=0) 13 0.110366D+01 0.042837 0.098636 Vib (V=0) 14 0.107260D+01 0.030437 0.070085 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901902D+06 5.955159 13.712261 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004694 0.000008298 -0.000010155 2 6 -0.000010844 0.000002252 0.000005802 3 6 0.000026387 0.000004674 -0.000034228 4 6 0.000048840 -0.000042035 0.000020045 5 6 -0.000012744 0.000005441 0.000011214 6 6 0.000004381 -0.000013544 0.000002183 7 1 0.000000818 0.000000291 0.000000844 8 1 0.000003033 0.000001653 0.000005209 9 1 -0.000000119 0.000000034 0.000000471 10 1 -0.000000965 -0.000000606 -0.000000992 11 8 0.000012403 0.000049724 0.000014318 12 16 -0.000005639 -0.000051778 0.000004910 13 8 0.000000153 -0.000000410 -0.000000818 14 6 -0.000062857 0.000024710 -0.000009965 15 1 0.000004977 0.000000174 0.000008411 16 1 0.000011621 0.000002509 -0.000015101 17 6 -0.000030618 0.000010877 -0.000001461 18 1 -0.000000430 -0.000001495 -0.000007141 19 1 0.000006911 -0.000000769 0.000006455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062857 RMS 0.000018381 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 --- -0.04876 0.00110 0.00191 0.00468 0.00723 Eigenvalues --- 0.00970 0.01136 0.01390 0.01638 0.01737 Eigenvalues --- 0.02138 0.02399 0.02877 0.04262 0.05159 Eigenvalues --- 0.05292 0.05615 0.06363 0.06687 0.07195 Eigenvalues --- 0.07575 0.08137 0.08590 0.08865 0.10174 Eigenvalues --- 0.10489 0.11928 0.13065 0.15499 0.18246 Eigenvalues --- 0.21517 0.21842 0.22658 0.30195 0.32975 Eigenvalues --- 0.34516 0.43780 0.50037 0.55714 0.60452 Eigenvalues --- 0.61809 0.62534 0.63360 0.80905 0.82230 Eigenvalues --- 0.93646 1.14166 1.24280 1.28537 1.30526 Eigenvalues --- 1.39297 Eigenvalue 1 is -4.88D-02 should be greater than 0.000000 Eigenvector: X11 X14 Z17 Z12 X17 1 0.48613 -0.35590 -0.32140 0.29689 -0.28251 Z14 Z11 X12 X16 Y14 1 -0.24790 0.23093 0.22112 -0.18988 -0.17576 Angle between quadratic step and forces= 65.88 degrees. Linear search not attempted -- first point. TrRot= -0.000028 -0.000026 0.000046 0.000005 0.000011 0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.75388 0.00000 0.00000 -0.00001 -0.00002 4.75385 Y1 -2.21247 0.00001 0.00000 -0.00002 0.00000 -2.21247 Z1 -0.43697 -0.00001 0.00000 -0.00009 -0.00010 -0.43707 X2 2.69826 -0.00001 0.00000 -0.00002 -0.00001 2.69825 Y2 -2.64935 0.00000 0.00000 0.00006 0.00006 -2.64929 Z2 1.02274 0.00001 0.00000 0.00004 0.00005 1.02279 X3 0.92519 0.00003 0.00000 0.00005 0.00004 0.92523 Y3 -0.63371 0.00000 0.00000 0.00007 0.00005 -0.63366 Z3 1.66425 -0.00003 0.00000 -0.00025 -0.00021 1.66404 X4 1.44093 0.00005 0.00000 0.00014 0.00011 1.44104 Y4 1.88679 -0.00004 0.00000 -0.00006 -0.00008 1.88672 Z4 0.66602 0.00002 0.00000 0.00006 0.00009 0.66611 X5 3.65773 -0.00001 0.00000 0.00019 0.00014 3.65786 Y5 2.21809 0.00001 0.00000 0.00004 0.00005 2.21815 Z5 -0.94159 0.00001 0.00000 0.00030 0.00031 -0.94128 X6 5.25062 0.00000 0.00000 0.00007 0.00003 5.25065 Y6 0.28212 -0.00001 0.00000 -0.00008 -0.00006 0.28206 Z6 -1.44905 0.00000 0.00000 0.00004 0.00002 -1.44903 X7 6.08444 0.00000 0.00000 -0.00007 -0.00007 6.08437 Y7 -3.71515 0.00000 0.00000 -0.00008 -0.00005 -3.71521 Z7 -0.90087 0.00000 0.00000 -0.00007 -0.00009 -0.90097 X8 2.29585 0.00000 0.00000 0.00013 0.00016 2.29601 Y8 -4.52400 0.00000 0.00000 0.00014 0.00013 -4.52387 Z8 1.77335 0.00001 0.00000 0.00029 0.00031 1.77366 X9 3.98641 0.00000 0.00000 0.00045 0.00037 3.98678 Y9 4.10445 0.00000 0.00000 0.00009 0.00010 4.10454 Z9 -1.70272 0.00000 0.00000 0.00051 0.00051 -1.70221 X10 6.91937 0.00000 0.00000 0.00001 -0.00006 6.91931 Y10 0.52839 0.00000 0.00000 -0.00008 -0.00005 0.52834 Z10 -2.62397 0.00000 0.00000 -0.00006 -0.00009 -2.62407 X11 -3.33862 0.00001 0.00000 -0.00026 -0.00031 -3.33893 Y11 2.13981 0.00005 0.00000 0.00001 -0.00005 2.13976 Z11 -0.84892 0.00001 0.00000 0.00108 0.00117 -0.84776 X12 -3.90281 -0.00001 0.00000 0.00001 -0.00002 -3.90283 Y12 -0.52809 -0.00005 0.00000 -0.00048 -0.00054 -0.52863 Z12 -0.54695 0.00000 0.00000 0.00056 0.00065 -0.54630 X13 -3.43370 0.00000 0.00000 0.00022 0.00019 -3.43351 Y13 -2.61170 0.00000 0.00000 0.00021 0.00016 -2.61154 Z13 -2.18982 0.00000 0.00000 -0.00040 -0.00031 -2.19013 X14 -0.24501 -0.00006 0.00000 -0.00042 -0.00048 -0.24548 Y14 3.82033 0.00002 0.00000 -0.00009 -0.00012 3.82022 Z14 0.99215 -0.00001 0.00000 -0.00063 -0.00058 0.99156 X15 -1.67588 0.00000 0.00000 0.00000 -0.00004 -1.67591 Y15 3.85787 0.00000 0.00000 0.00046 0.00041 3.85828 Z15 2.45901 0.00001 0.00000 -0.00027 -0.00020 2.45881 X16 -0.11064 0.00001 0.00000 0.00034 0.00026 -0.11037 Y16 5.57382 0.00000 0.00000 -0.00019 -0.00022 5.57359 Z16 -0.05557 -0.00002 0.00000 -0.00084 -0.00080 -0.05637 X17 -1.28216 -0.00003 0.00000 -0.00044 -0.00043 -1.28259 Y17 -1.17334 0.00001 0.00000 0.00012 0.00008 -1.17326 Z17 2.92167 0.00000 0.00000 -0.00061 -0.00055 2.92112 X18 -1.71963 0.00000 0.00000 -0.00014 -0.00010 -1.71972 Y18 -3.07541 0.00000 0.00000 0.00009 0.00005 -3.07537 Z18 3.53563 -0.00001 0.00000 -0.00040 -0.00033 3.53529 X19 -2.35310 0.00001 0.00000 0.00022 0.00024 -2.35287 Y19 0.24383 0.00000 0.00000 0.00012 0.00007 0.24390 Z19 3.94091 0.00001 0.00000 0.00010 0.00017 3.94108 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001167 0.001800 YES RMS Displacement 0.000307 0.001200 YES Predicted change in Energy=-1.233480D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-287|Freq|RPM6|ZDO|C8H8O2S1|DY815|26-Feb-201 8|0||# freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop= full||Title Card Required||0,1|C,2.515643,-1.170789,-0.231234|C,1.4278 58,-1.401974,0.54121|C,0.489587,-0.335346,0.880684|C,0.762507,0.998448 ,0.352442|C,1.935586,1.173765,-0.498266|C,2.778511,0.149289,-0.766804| H,3.219747,-1.965974,-0.476722|H,1.21491,-2.393998,0.938415|H,2.109516 ,2.171979,-0.901038|H,3.661573,0.279613,-1.388546|O,-1.766719,1.13234, -0.449231|S,-2.065277,-0.279454,-0.289433|O,-1.817034,-1.382053,-1.158 802|C,-0.129653,2.021633,0.525022|H,-0.886835,2.041497,1.301251|H,-0.0 58546,2.949536,-0.029408|C,-0.678491,-0.620905,1.546083|H,-0.909987,-1 .627438,1.870974|H,-1.245209,0.129027,2.085441||Version=EM64W-G09RevD. 01|State=1-A|HF=-0.0054082|RMSD=9.877e-009|RMSF=1.838e-005|ZeroPoint=0 .1319981|Thermal=0.1421914|Dipole=0.1703514,0.5504235,0.9822772|Dipole 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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 22:52:48 2018.