Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7080. 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 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exe rcise 3\EX3_TS_EXO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,ts,noeigen) freq pm6 geom=connectivity gfprint integral =grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=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=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(-8); 2/9=110/2; 6/7=3,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ---------- EX3_TS_EXO ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.36873 -0.60472 0. C 0.7579 -1.06422 0.59253 C 1.76315 -0.15335 1.14138 C 1.50888 1.28018 1.02022 C 0.29065 1.70876 0.34293 C -0.61055 0.81749 -0.13316 H 3.18254 -1.69205 1.6199 H -1.12441 -1.28448 -0.39354 H 0.94898 -2.13108 0.69908 C 2.94786 -0.63709 1.62075 C 2.46138 2.19686 1.38638 H 0.13036 2.78307 0.24586 H -1.52844 1.13405 -0.62279 H 3.25427 1.9905 2.09691 S 4.36799 0.34401 -0.13588 O 3.84125 1.68809 0.00842 O 5.62327 -0.19567 0.26377 H 3.60186 -0.07886 2.27781 H 2.38042 3.24574 1.12399 Add virtual bond connecting atoms O16 and C11 Dist= 3.81D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3533 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4487 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4634 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4609 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3665 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4582 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3717 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.354 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0807 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0822 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0154 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0842 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4508 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4236 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8309 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5674 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6017 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6505 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4331 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.907 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.3939 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4494 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.8261 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1839 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.846 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5089 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.7289 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9785 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.289 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1851 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9084 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9065 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.2445 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 123.665 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 111.8876 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.7393 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 97.1354 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 122.007 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 84.2232 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.4049 calculate D2E/DX2 analytically ! ! A27 A(16,11,19) 97.4622 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 130.047 calculate D2E/DX2 analytically ! ! A29 A(11,16,15) 123.3986 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.0643 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9135 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.9666 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1175 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.3388 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6227 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.691 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3476 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.3009 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.8191 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.1998 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.2821 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1171 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.3637 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.3058 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.0593 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.417 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -162.1712 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -173.6423 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 24.6035 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.8707 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.8045 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.1444 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.5308 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -23.8317 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 63.969 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 167.4188 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 164.1018 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -108.0974 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -4.6476 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1584 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.8818 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.5458 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.4141 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) -56.1091 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) 67.254 calculate D2E/DX2 analytically ! ! D37 D(19,11,16,15) -179.828 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,11) -103.8788 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368732 -0.604720 0.000000 2 6 0 0.757904 -1.064222 0.592532 3 6 0 1.763153 -0.153351 1.141377 4 6 0 1.508878 1.280183 1.020219 5 6 0 0.290648 1.708759 0.342927 6 6 0 -0.610549 0.817485 -0.133162 7 1 0 3.182541 -1.692053 1.619898 8 1 0 -1.124411 -1.284479 -0.393535 9 1 0 0.948980 -2.131084 0.699079 10 6 0 2.947859 -0.637092 1.620750 11 6 0 2.461379 2.196856 1.386384 12 1 0 0.130358 2.783074 0.245864 13 1 0 -1.528439 1.134046 -0.622792 14 1 0 3.254265 1.990504 2.096906 15 16 0 4.367986 0.344009 -0.135878 16 8 0 3.841252 1.688087 0.008416 17 8 0 5.623268 -0.195670 0.263765 18 1 0 3.601859 -0.078862 2.277807 19 1 0 2.380417 3.245740 1.123989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353346 0.000000 3 C 2.459961 1.463367 0.000000 4 C 2.849408 2.498622 1.460943 0.000000 5 C 2.429931 2.823128 2.504645 1.458248 0.000000 6 C 1.448749 2.437235 2.863814 2.456898 1.353952 7 H 4.051901 2.707123 2.147382 3.463373 4.643191 8 H 1.089951 2.136341 3.460265 3.938325 3.391790 9 H 2.134213 1.089062 2.184018 3.471795 3.912114 10 C 3.691565 2.456741 1.366504 2.471285 3.767840 11 C 4.216683 3.763862 2.463944 1.371723 2.457461 12 H 3.433175 3.913525 3.477148 2.181427 1.090535 13 H 2.180848 3.396580 3.950223 3.456318 2.138220 14 H 4.925273 4.222122 2.780749 2.170296 3.455264 15 S 4.832706 3.942891 2.943451 3.222961 4.326255 16 O 4.793850 4.174138 2.998831 2.574898 3.566387 17 O 6.011735 4.953205 3.958849 4.436053 5.663034 18 H 4.607659 3.449517 2.162836 2.794477 4.231249 19 H 4.862840 4.635814 3.454727 2.152618 2.709152 6 7 8 9 10 6 C 0.000000 7 H 4.874272 0.000000 8 H 2.179473 4.771778 0.000000 9 H 3.437850 2.455494 2.491886 0.000000 10 C 4.225431 1.080749 4.589100 2.660264 0.000000 11 C 3.694378 3.962098 5.305252 4.635817 2.884935 12 H 2.134513 5.588430 4.304447 5.002449 4.639629 13 H 1.087415 5.933787 2.462734 4.306509 5.311088 14 H 4.613671 3.714015 6.008379 4.925012 2.687912 15 S 5.001000 2.938295 5.734526 4.302655 2.462735 16 O 4.538339 3.802121 5.801338 4.840281 2.967192 17 O 6.328073 3.167871 6.866493 5.077824 3.032173 18 H 4.935645 1.791942 5.561224 3.706989 1.082156 19 H 4.052497 5.027040 5.925334 5.580304 3.955395 11 12 13 14 15 11 C 0.000000 12 H 2.660469 0.000000 13 H 4.591841 2.495088 0.000000 14 H 1.084477 3.716627 5.568172 0.000000 15 S 3.063572 4.904310 5.969009 2.989422 0.000000 16 O 2.015364 3.876353 5.434976 2.190388 1.450798 17 O 4.120922 6.248624 7.328099 3.708361 1.423622 18 H 2.697077 4.936678 6.017024 2.106139 2.567420 19 H 1.084234 2.459254 4.773851 1.812676 3.736006 16 17 18 19 16 O 0.000000 17 O 2.605633 0.000000 18 H 2.886097 2.855889 0.000000 19 H 2.409320 4.806180 3.725077 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 -2.743195 -1.089649 -0.487236 2 6 0 -1.616559 -1.549151 0.105296 3 6 0 -0.611310 -0.638280 0.654141 4 6 0 -0.865585 0.795254 0.532983 5 6 0 -2.083815 1.223830 -0.144309 6 6 0 -2.985012 0.332556 -0.620398 7 1 0 0.808078 -2.176982 1.132662 8 1 0 -3.498874 -1.769408 -0.880771 9 1 0 -1.425483 -2.616013 0.211843 10 6 0 0.573396 -1.122021 1.133514 11 6 0 0.086916 1.711927 0.899148 12 1 0 -2.244105 2.298145 -0.241372 13 1 0 -3.902902 0.649117 -1.110028 14 1 0 0.879802 1.505575 1.609670 15 16 0 1.993523 -0.140920 -0.623114 16 8 0 1.466789 1.203158 -0.478820 17 8 0 3.248805 -0.680599 -0.223471 18 1 0 1.227396 -0.563791 1.790571 19 1 0 0.005954 2.760811 0.636753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9824250 0.6886251 0.5922737 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.183887539993 -2.059137685247 -0.920742816824 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 -3.054854140450 -2.927470848102 0.198980388147 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 -1.155208652907 -1.206174316777 1.236147127550 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 -1.635718478621 1.502812396262 1.007191688742 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 -3.937839459766 2.312703907051 -0.272704703252 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 -5.640855159810 0.628440317941 -1.172382528132 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 1.527045635637 -4.113899980796 2.140420766385 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 -6.611914030327 -3.343695880465 -1.664416190529 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 -2.693773043269 -4.943547887902 0.400325038427 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 C10 Shell 10 SP 6 bf 28 - 31 1.083561138325 -2.120312562981 2.142030813050 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 C11 Shell 11 SP 6 bf 32 - 35 0.164247736025 3.235073129160 1.699143258190 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 H12 Shell 12 S 6 bf 36 - 36 -4.240743446729 4.342865069562 -0.456127190888 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 H13 Shell 13 S 6 bf 37 - 37 -7.375415816608 1.226654095883 -2.097649134576 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 H14 Shell 14 S 6 bf 38 - 38 1.662585089351 2.845124203599 3.041835249580 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 S15 Shell 15 SPD 6 bf 39 - 47 3.767212438474 -0.266300648325 -1.177515024309 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 O16 Shell 16 SP 6 bf 48 - 51 2.771829702428 2.273638778265 -0.904838881690 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 O17 Shell 17 SP 6 bf 52 - 55 6.139351530073 -1.286146409067 -0.422299203384 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 H18 Shell 18 S 6 bf 56 - 56 2.319442140885 -1.065410874629 3.383688596746 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 0.011251938645 5.217176650519 1.203288569552 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 337.0289407181 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=1902639. 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) = -0.316489091193E-02 A.U. after 22 cycles NFock= 21 Conv=0.54D-08 -V/T= 0.9999 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=3.19D-01 Max=5.00D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.32D-02 Max=7.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.88D-02 Max=2.71D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.50D-03 Max=7.55D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.63D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.31D-04 Max=3.87D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.24D-04 Max=1.41D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=4.14D-05 Max=3.73D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.49D-06 Max=1.10D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=2.27D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.37D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.05D-07 Max=7.59D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.10D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.98D-09 Max=4.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 107.34 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 -- -1.17393 -1.10105 -1.08670 -1.01585 -0.98951 Alpha occ. eigenvalues -- -0.90328 -0.84550 -0.77307 -0.74963 -0.71684 Alpha occ. eigenvalues -- -0.63437 -0.61135 -0.59145 -0.56487 -0.54730 Alpha occ. eigenvalues -- -0.54241 -0.52845 -0.51925 -0.51095 -0.49564 Alpha occ. eigenvalues -- -0.48135 -0.45549 -0.44799 -0.43395 -0.43069 Alpha occ. eigenvalues -- -0.39889 -0.37830 -0.34612 -0.31040 Alpha virt. eigenvalues -- -0.03321 -0.01835 0.01943 0.03278 0.04181 Alpha virt. eigenvalues -- 0.09046 0.10109 0.14164 0.14328 0.15936 Alpha virt. eigenvalues -- 0.16866 0.18323 0.18923 0.19300 0.20652 Alpha virt. eigenvalues -- 0.20807 0.21211 0.21327 0.21551 0.22289 Alpha virt. eigenvalues -- 0.22418 0.22565 0.23765 0.27773 0.28724 Alpha virt. eigenvalues -- 0.29233 0.29900 0.32941 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17393 -1.10105 -1.08670 -1.01585 -0.98951 1 1 C 1S 0.00518 -0.22913 -0.24209 0.37730 -0.14493 2 1PX 0.00382 -0.06830 -0.06183 0.01905 -0.09128 3 1PY 0.00144 -0.04853 -0.04801 0.06089 0.10530 4 1PZ 0.00168 -0.03523 -0.03263 0.01001 -0.04778 5 2 C 1S 0.01456 -0.25283 -0.23896 0.15716 -0.36714 6 1PX 0.00820 0.00011 0.02117 -0.15954 -0.04798 7 1PY 0.00625 -0.09223 -0.07893 0.02191 -0.01142 8 1PZ 0.00276 0.00152 0.01003 -0.08232 -0.02398 9 3 C 1S 0.05316 -0.33118 -0.22737 -0.26830 -0.32466 10 1PX 0.02497 0.02392 0.05529 -0.15324 -0.03993 11 1PY 0.00653 -0.04391 -0.01140 -0.06708 0.19088 12 1PZ -0.00099 0.02716 0.02682 -0.06824 -0.00643 13 4 C 1S 0.03743 -0.33624 -0.21363 -0.29717 0.27230 14 1PX 0.01859 -0.00132 0.05289 -0.17270 -0.04430 15 1PY -0.00977 0.04568 0.04305 -0.02476 0.20821 16 1PZ 0.00158 0.01930 0.02207 -0.07720 -0.03502 17 5 C 1S 0.00833 -0.25568 -0.23294 0.12571 0.39173 18 1PX 0.00557 -0.03133 -0.00265 -0.14241 0.02304 19 1PY -0.00368 0.08251 0.08057 -0.08606 0.00384 20 1PZ 0.00196 -0.01545 -0.00393 -0.07369 0.01240 21 6 C 1S 0.00424 -0.22509 -0.23623 0.35643 0.19772 22 1PX 0.00329 -0.08036 -0.07323 0.03564 0.05603 23 1PY -0.00071 0.01782 0.02156 -0.06209 0.12975 24 1PZ 0.00141 -0.04227 -0.03950 0.01956 0.02949 25 7 H 1S 0.02615 -0.04710 -0.03558 -0.09927 -0.13962 26 8 H 1S 0.00082 -0.06542 -0.07320 0.14556 -0.05917 27 9 H 1S 0.00561 -0.07722 -0.07362 0.04179 -0.16944 28 10 C 1S 0.07296 -0.15902 -0.09000 -0.29785 -0.31254 29 1PX 0.01334 0.07776 0.04967 0.06901 0.10519 30 1PY 0.02386 -0.04733 -0.01075 -0.06846 0.00879 31 1PZ -0.02147 0.03330 0.01832 0.02036 0.04369 32 11 C 1S 0.03309 -0.19425 -0.06368 -0.35853 0.29574 33 1PX 0.00868 0.04215 0.05588 0.05103 -0.08798 34 1PY -0.02192 0.07401 0.02490 0.08693 -0.01141 35 1PZ -0.00498 0.03201 0.00181 0.00668 -0.03826 36 12 H 1S 0.00230 -0.08030 -0.07128 0.02676 0.18082 37 13 H 1S 0.00057 -0.06338 -0.07042 0.13551 0.07972 38 14 H 1S 0.02738 -0.08027 -0.01077 -0.15864 0.08986 39 15 S 1S 0.62379 0.00655 0.04873 0.03310 -0.00937 40 1PX 0.15996 0.22886 -0.22491 0.00766 0.03344 41 1PY 0.11097 -0.19909 0.28116 0.08055 0.01294 42 1PZ 0.12247 0.01197 -0.03291 -0.03907 -0.01081 43 1D 0 -0.05713 0.00031 -0.01004 -0.01004 -0.00223 44 1D+1 0.02532 0.02253 -0.02150 0.00204 0.00361 45 1D-1 -0.00537 -0.01428 0.01696 0.00164 0.00180 46 1D+2 0.00393 0.04402 -0.05962 -0.01631 0.00380 47 1D-2 -0.08029 -0.00364 -0.00689 -0.00896 -0.00537 48 16 O 1S 0.40107 -0.36098 0.51068 0.12582 0.02840 49 1PX 0.10591 0.00174 0.05354 0.06694 -0.02334 50 1PY -0.21222 0.10199 -0.15074 -0.04534 0.01750 51 1PZ 0.00072 -0.00774 -0.02305 -0.05344 0.01977 52 17 O 1S 0.48716 0.37165 -0.39996 -0.03394 0.04599 53 1PX -0.23479 -0.10529 0.10674 0.00963 -0.00299 54 1PY 0.12833 0.03477 -0.02218 0.01068 0.00850 55 1PZ -0.06152 -0.04240 0.03747 -0.00834 -0.00720 56 18 H 1S 0.04675 -0.05977 -0.02769 -0.13651 -0.09635 57 19 H 1S 0.00729 -0.06529 -0.02164 -0.12645 0.14050 6 7 8 9 10 O O O O O Eigenvalues -- -0.90328 -0.84550 -0.77307 -0.74963 -0.71684 1 1 C 1S 0.31357 0.25845 0.11478 0.11831 -0.20803 2 1PX 0.07787 -0.18057 -0.13934 0.00523 0.05620 3 1PY -0.16267 0.09873 0.16766 -0.11603 0.13459 4 1PZ 0.04161 -0.09752 -0.07271 0.00098 0.02841 5 2 C 1S 0.26797 -0.21227 -0.29599 -0.01226 0.13579 6 1PX -0.17971 -0.11358 -0.02890 -0.13933 0.21046 7 1PY -0.02777 -0.04572 0.19767 -0.05860 0.03024 8 1PZ -0.09250 -0.06448 -0.01243 -0.07995 0.10920 9 3 C 1S -0.15880 -0.15929 0.18790 -0.16228 0.14697 10 1PX -0.14430 0.23704 -0.01093 0.05231 -0.11347 11 1PY 0.04572 -0.04340 0.32253 0.05012 -0.11926 12 1PZ -0.06272 0.11108 0.00333 0.00388 -0.07410 13 4 C 1S 0.09708 -0.20872 0.23670 0.09840 -0.17478 14 1PX 0.14846 0.18304 0.09052 -0.06987 0.12995 15 1PY 0.13102 0.09980 -0.27640 0.10990 -0.07032 16 1PZ 0.06732 0.08759 0.05872 -0.02645 0.07633 17 5 C 1S -0.29837 -0.17012 -0.27746 0.08729 -0.11428 18 1PX 0.13937 -0.16222 0.07077 0.12063 -0.21348 19 1PY 0.04398 -0.01894 -0.18626 0.06672 -0.05968 20 1PZ 0.07164 -0.09109 0.04219 0.06799 -0.11527 21 6 C 1S -0.24754 0.31634 0.08759 -0.14498 0.20643 22 1PX -0.04291 -0.13068 -0.06635 0.04494 -0.07713 23 1PY -0.20852 -0.12758 -0.22955 -0.04021 0.11888 24 1PZ -0.02278 -0.07081 -0.03311 0.02459 -0.04266 25 7 H 1S -0.14236 0.16030 -0.17533 0.07188 -0.15469 26 8 H 1S 0.15838 0.17384 0.06326 0.09443 -0.17737 27 9 H 1S 0.11206 -0.08239 -0.25382 0.00958 0.07265 28 10 C 1S -0.32372 0.33172 -0.16509 0.09898 -0.24728 29 1PX 0.04111 0.08932 -0.06309 0.14742 -0.13864 30 1PY -0.00269 0.00717 0.15852 -0.00793 0.03108 31 1PZ 0.01398 0.05317 -0.02997 0.01953 -0.11055 32 11 C 1S 0.37941 0.25562 -0.15373 -0.06407 0.22424 33 1PX -0.01262 0.10352 -0.04781 -0.13129 0.13037 34 1PY 0.00345 0.03791 -0.18576 -0.03492 0.09487 35 1PZ -0.00051 0.05691 0.00108 -0.00142 0.10887 36 12 H 1S -0.12358 -0.06678 -0.24552 0.06493 -0.06294 37 13 H 1S -0.11878 0.20281 0.04289 -0.10200 0.16701 38 14 H 1S 0.16337 0.18753 -0.07845 -0.07944 0.18726 39 15 S 1S -0.03783 0.00265 0.05159 0.44533 0.26663 40 1PX 0.03667 -0.03642 -0.00630 -0.06980 -0.00062 41 1PY 0.01071 -0.04562 0.01258 -0.02950 -0.00341 42 1PZ -0.01033 0.06037 -0.02032 -0.01116 -0.03533 43 1D 0 -0.00173 0.01037 -0.00271 0.00765 0.00118 44 1D+1 0.00357 -0.00533 -0.00024 -0.00564 -0.00155 45 1D-1 0.00358 0.00165 0.00004 -0.00255 0.00620 46 1D+2 0.00645 0.00589 -0.00006 -0.00836 0.00405 47 1D-2 -0.00498 0.00801 -0.00311 0.00833 0.00285 48 16 O 1S 0.04824 -0.02964 -0.08011 -0.44148 -0.24940 49 1PX -0.04093 -0.04969 0.01994 0.09767 0.04132 50 1PY 0.03973 0.02354 -0.06318 -0.26244 -0.12635 51 1PZ 0.04205 0.07240 -0.02992 -0.05880 0.02146 52 17 O 1S 0.06374 -0.02800 -0.03549 -0.44020 -0.25104 53 1PX 0.00677 -0.01283 -0.01307 -0.20604 -0.13485 54 1PY 0.00619 -0.01233 0.01185 0.07006 0.06835 55 1PZ -0.00658 0.02317 -0.01421 -0.05218 -0.06402 56 18 H 1S -0.12654 0.21296 -0.07057 0.10337 -0.18717 57 19 H 1S 0.17522 0.12563 -0.17780 -0.04782 0.14015 11 12 13 14 15 O O O O O Eigenvalues -- -0.63437 -0.61135 -0.59145 -0.56487 -0.54730 1 1 C 1S -0.03165 -0.03131 -0.18238 -0.00122 -0.02655 2 1PX 0.27844 0.10870 0.11664 0.02343 -0.06973 3 1PY 0.17311 -0.28169 0.12762 -0.00811 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0.82621 26 8 H 1S 0.85950 27 9 H 1S 0.84096 28 10 C 1S 1.12657 29 1PX 1.08529 30 1PY 1.16712 31 1PZ 1.15428 32 11 C 1S 1.13626 33 1PX 0.95884 34 1PY 1.07189 35 1PZ 0.92199 36 12 H 1S 0.85802 37 13 H 1S 0.84677 38 14 H 1S 0.85480 39 15 S 1S 1.88727 40 1PX 0.80577 41 1PY 0.82674 42 1PZ 0.81597 43 1D 0 0.07603 44 1D+1 0.04923 45 1D-1 0.04696 46 1D+2 0.09604 47 1D-2 0.21267 48 16 O 1S 1.88306 49 1PX 1.60971 50 1PY 1.50713 51 1PZ 1.61998 52 17 O 1S 1.87380 53 1PX 1.50307 54 1PY 1.60826 55 1PZ 1.62962 56 18 H 1S 0.82665 57 19 H 1S 0.85281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.061143 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.254603 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.803961 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148996 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.070205 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221821 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 0.826207 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859499 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840960 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.533259 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.088978 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858018 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846772 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854801 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.816671 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.619890 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.614751 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826654 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852811 Mulliken charges: 1 1 C -0.061143 2 C -0.254603 3 C 0.196039 4 C -0.148996 5 C -0.070205 6 C -0.221821 7 H 0.173793 8 H 0.140501 9 H 0.159040 10 C -0.533259 11 C -0.088978 12 H 0.141982 13 H 0.153228 14 H 0.145199 15 S 1.183329 16 O -0.619890 17 O -0.614751 18 H 0.173346 19 H 0.147189 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.079357 2 C -0.095563 3 C 0.196039 4 C -0.148996 5 C 0.071777 6 C -0.068593 10 C -0.186119 11 C 0.203409 15 S 1.183329 16 O -0.619890 17 O -0.614751 APT charges: 1 1 C 0.099023 2 C -0.386283 3 C 0.455616 4 C -0.454003 5 C 0.052830 6 C -0.439895 7 H 0.222784 8 H 0.171174 9 H 0.182850 10 C -0.825210 11 C 0.067922 12 H 0.158697 13 H 0.199793 14 H 0.127352 15 S 1.376985 16 O -0.556000 17 O -0.813680 18 H 0.175784 19 H 0.184268 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.270197 2 C -0.203433 3 C 0.455616 4 C -0.454003 5 C 0.211527 6 C -0.240102 10 C -0.426642 11 C 0.379542 15 S 1.376985 16 O -0.556000 17 O -0.813680 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2230 Y= 0.7391 Z= -0.6339 Tot= 2.4269 N-N= 3.370289407181D+02 E-N=-6.025791927112D+02 KE=-3.431589052395D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173934 -0.900805 2 O -1.101049 -1.021218 3 O -1.086702 -0.954792 4 O -1.015846 -1.016336 5 O -0.989515 -1.003657 6 O -0.903280 -0.908960 7 O -0.845498 -0.859900 8 O -0.773066 -0.775551 9 O -0.749630 -0.645133 10 O -0.716836 -0.694878 11 O -0.634367 -0.620214 12 O -0.611353 -0.578407 13 O -0.591451 -0.608953 14 O -0.564872 -0.446178 15 O -0.547301 -0.396860 16 O -0.542407 -0.433963 17 O -0.528446 -0.525254 18 O -0.519248 -0.440743 19 O -0.510945 -0.529204 20 O -0.495636 -0.475140 21 O -0.481346 -0.445150 22 O -0.455489 -0.433469 23 O -0.447992 -0.341528 24 O -0.433953 -0.375804 25 O -0.430694 -0.345451 26 O -0.398885 -0.389984 27 O -0.378302 -0.365408 28 O -0.346117 -0.282281 29 O -0.310403 -0.342724 30 V -0.033213 -0.294555 31 V -0.018354 -0.157851 32 V 0.019427 -0.129700 33 V 0.032784 -0.262135 34 V 0.041812 -0.217037 35 V 0.090462 -0.179155 36 V 0.101091 -0.093115 37 V 0.141639 -0.214556 38 V 0.143280 -0.211420 39 V 0.159358 -0.224738 40 V 0.168664 -0.198038 41 V 0.183229 -0.218725 42 V 0.189226 -0.206286 43 V 0.192995 -0.216941 44 V 0.206523 -0.216903 45 V 0.208074 -0.237728 46 V 0.212112 -0.250920 47 V 0.213270 -0.248355 48 V 0.215513 -0.237634 49 V 0.222886 -0.221417 50 V 0.224176 -0.211915 51 V 0.225647 -0.222617 52 V 0.237654 -0.255280 53 V 0.277731 -0.060623 54 V 0.287244 -0.119643 55 V 0.292332 -0.095803 56 V 0.299000 -0.101654 57 V 0.329406 -0.036417 Total kinetic energy from orbitals=-3.431589052395D+01 Exact polarizability: 157.337 -9.517 116.969 18.989 -1.326 47.722 Approx polarizability: 125.324 -16.047 106.581 19.616 -1.348 38.327 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001405 -0.000014377 -0.000000407 2 6 -0.000003709 0.000015131 -0.000009927 3 6 0.000034892 -0.000005253 0.000008883 4 6 0.000017441 0.000016666 0.000006359 5 6 0.000019825 -0.000016283 -0.000000773 6 6 -0.000008656 0.000014119 0.000001016 7 1 0.000003795 0.000006411 -0.000003640 8 1 -0.000000256 0.000000744 0.000004031 9 1 -0.000001670 -0.000006168 0.000000180 10 6 0.001666205 0.001174451 -0.002077536 11 6 -0.002667842 0.000941633 0.002587085 12 1 -0.000008430 0.000007866 0.000006151 13 1 0.000005004 0.000000377 -0.000003872 14 1 0.000013515 0.000008256 0.000001483 15 16 -0.001713582 -0.001137642 0.002097279 16 8 0.002635431 -0.000991632 -0.002617100 17 8 -0.000004828 0.000002955 0.000000543 18 1 -0.000000731 -0.000005258 -0.000006958 19 1 0.000012190 -0.000011993 0.000007201 ------------------------------------------------------------------- Cartesian Forces: Max 0.002667842 RMS 0.000903992 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008030350 RMS 0.001576143 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05985 0.00624 0.00757 0.00868 0.01097 Eigenvalues --- 0.01665 0.01976 0.02243 0.02280 0.02341 Eigenvalues --- 0.02518 0.02789 0.03048 0.03260 0.03720 Eigenvalues --- 0.04948 0.06330 0.06759 0.07837 0.08229 Eigenvalues --- 0.09933 0.10350 0.10643 0.10945 0.11159 Eigenvalues --- 0.11182 0.13811 0.14804 0.14953 0.16438 Eigenvalues --- 0.18615 0.22334 0.25672 0.26249 0.26330 Eigenvalues --- 0.26668 0.27261 0.27496 0.27804 0.28056 Eigenvalues --- 0.28716 0.40149 0.41025 0.42124 0.45014 Eigenvalues --- 0.49397 0.59326 0.64232 0.68003 0.70732 Eigenvalues --- 0.79409 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 R18 1 -0.70873 0.32923 0.27156 -0.21196 0.18596 A28 D28 D26 R7 R6 1 -0.16117 -0.15610 -0.14573 0.12951 -0.12198 RFO step: Lambda0=1.232034531D-04 Lambda=-1.32861591D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04255256 RMS(Int)= 0.00075888 Iteration 2 RMS(Cart)= 0.00092993 RMS(Int)= 0.00020342 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00020342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55745 0.00021 0.00000 0.00121 0.00121 2.55866 R2 2.73774 0.00036 0.00000 -0.00072 -0.00072 2.73702 R3 2.05971 0.00000 0.00000 0.00040 0.00040 2.06011 R4 2.76536 -0.00012 0.00000 -0.00349 -0.00349 2.76187 R5 2.05803 0.00001 0.00000 0.00041 0.00041 2.05844 R6 2.76078 -0.00138 0.00000 -0.00126 -0.00126 2.75953 R7 2.58232 0.00030 0.00000 0.00835 0.00835 2.59067 R8 2.75569 -0.00021 0.00000 0.00196 0.00196 2.75765 R9 2.59218 -0.00144 0.00000 -0.00460 -0.00460 2.58758 R10 2.55860 0.00014 0.00000 -0.00015 -0.00015 2.55845 R11 2.06081 0.00001 0.00000 0.00022 0.00022 2.06103 R12 2.05492 0.00000 0.00000 0.00055 0.00055 2.05547 R13 2.04232 -0.00001 0.00000 0.00303 0.00303 2.04535 R14 2.04498 -0.00001 0.00000 0.00532 0.00532 2.05030 R15 2.04936 0.00001 0.00000 -0.00156 -0.00156 2.04780 R16 3.80849 0.00152 0.00000 0.13648 0.13648 3.94497 R17 2.04891 -0.00001 0.00000 -0.00136 -0.00136 2.04755 R18 2.74161 0.00022 0.00000 0.00361 0.00361 2.74522 R19 2.69026 -0.00001 0.00000 0.00741 0.00741 2.69766 A1 2.10890 0.00005 0.00000 -0.00005 -0.00005 2.10884 A2 2.12175 -0.00003 0.00000 -0.00045 -0.00045 2.12131 A3 2.05254 -0.00003 0.00000 0.00050 0.00050 2.05304 A4 2.12320 -0.00040 0.00000 -0.00051 -0.00051 2.12269 A5 2.11941 0.00021 0.00000 -0.00075 -0.00076 2.11865 A6 2.04041 0.00020 0.00000 0.00126 0.00126 2.04167 A7 2.04891 0.00021 0.00000 0.00191 0.00190 2.05081 A8 2.10224 0.00148 0.00000 0.00073 0.00071 2.10295 A9 2.12627 -0.00179 0.00000 -0.00362 -0.00363 2.12263 A10 2.06270 0.00067 0.00000 -0.00103 -0.00102 2.06167 A11 2.10916 -0.00374 0.00000 0.00122 0.00122 2.11038 A12 2.10328 0.00297 0.00000 -0.00009 -0.00009 2.10318 A13 2.12457 -0.00056 0.00000 -0.00045 -0.00045 2.12412 A14 2.04166 0.00028 0.00000 -0.00014 -0.00014 2.04152 A15 2.11689 0.00028 0.00000 0.00060 0.00060 2.11750 A16 2.09763 0.00000 0.00000 0.00019 0.00019 2.09781 A17 2.05789 0.00000 0.00000 0.00018 0.00018 2.05807 A18 2.12767 0.00000 0.00000 -0.00037 -0.00037 2.12730 A19 2.13357 0.00000 0.00000 -0.00523 -0.00597 2.12760 A20 2.15836 0.00000 0.00000 -0.00984 -0.01058 2.14778 A21 1.95281 0.00000 0.00000 -0.00340 -0.00420 1.94861 A22 2.15966 -0.00033 0.00000 0.00633 0.00551 2.16516 A23 1.69533 -0.00617 0.00000 -0.02635 -0.02620 1.66913 A24 2.12942 0.00080 0.00000 0.00273 0.00256 2.13199 A25 1.46997 0.00008 0.00000 -0.04335 -0.04324 1.42673 A26 1.97929 -0.00015 0.00000 -0.00126 -0.00132 1.97797 A27 1.70104 0.00485 0.00000 0.02899 0.02901 1.73004 A28 2.26975 0.00000 0.00000 -0.02028 -0.02028 2.24946 A29 2.15371 -0.00803 0.00000 -0.02725 -0.02725 2.12646 D1 0.01858 0.00031 0.00000 0.00153 0.00153 0.02011 D2 3.14008 0.00060 0.00000 0.00100 0.00100 3.14109 D3 -3.12356 -0.00006 0.00000 0.00124 0.00124 -3.12232 D4 -0.00205 0.00023 0.00000 0.00071 0.00072 -0.00133 D5 -0.00591 -0.00024 0.00000 0.00086 0.00085 -0.00506 D6 3.13501 -0.00031 0.00000 -0.00037 -0.00037 3.13464 D7 3.13620 0.00011 0.00000 0.00113 0.00113 3.13733 D8 -0.00607 0.00005 0.00000 -0.00009 -0.00009 -0.00616 D9 -0.00525 0.00018 0.00000 -0.00453 -0.00453 -0.00978 D10 -3.03371 0.00124 0.00000 0.00526 0.00527 -3.02844 D11 -3.12763 -0.00010 0.00000 -0.00400 -0.00401 -3.13163 D12 0.12710 0.00096 0.00000 0.00578 0.00580 0.13289 D13 -0.01950 -0.00073 0.00000 0.00517 0.00517 -0.01433 D14 -3.02577 -0.00017 0.00000 0.00431 0.00432 -3.02145 D15 3.00730 -0.00158 0.00000 -0.00446 -0.00445 3.00286 D16 0.00103 -0.00102 0.00000 -0.00531 -0.00530 -0.00427 D17 -0.00728 -0.00048 0.00000 -0.02240 -0.02228 -0.02955 D18 -2.83042 -0.00048 0.00000 0.05275 0.05264 -2.77778 D19 -3.03063 0.00049 0.00000 -0.01255 -0.01244 -3.04307 D20 0.42941 0.00048 0.00000 0.06259 0.06247 0.49188 D21 0.03265 0.00082 0.00000 -0.00309 -0.00308 0.02957 D22 -3.12073 0.00054 0.00000 -0.00241 -0.00241 -3.12314 D23 3.03939 -0.00028 0.00000 -0.00213 -0.00213 3.03727 D24 -0.11398 -0.00056 0.00000 -0.00146 -0.00146 -0.11544 D25 -0.41594 -0.00033 0.00000 0.02724 0.02730 -0.38864 D26 1.11647 -0.00436 0.00000 -0.04192 -0.04196 1.07451 D27 2.92201 -0.00242 0.00000 -0.02377 -0.02379 2.89822 D28 2.86412 0.00044 0.00000 0.02644 0.02650 2.89062 D29 -1.88666 -0.00359 0.00000 -0.04273 -0.04276 -1.92942 D30 -0.08112 -0.00165 0.00000 -0.02457 -0.02459 -0.10571 D31 -0.02022 -0.00033 0.00000 -0.00001 -0.00001 -0.02023 D32 3.12208 -0.00026 0.00000 0.00126 0.00126 3.12333 D33 3.13366 -0.00003 0.00000 -0.00071 -0.00071 3.13296 D34 -0.00723 0.00003 0.00000 0.00056 0.00056 -0.00667 D35 -0.97929 0.00029 0.00000 -0.00155 -0.00220 -0.98149 D36 1.17380 0.00021 0.00000 0.00224 0.00301 1.17681 D37 -3.13859 -0.00020 0.00000 -0.00492 -0.00503 3.13956 D38 -1.81303 0.00000 0.00000 -0.01915 -0.01915 -1.83218 Item Value Threshold Converged? Maximum Force 0.008030 0.000450 NO RMS Force 0.001576 0.000300 NO Maximum Displacement 0.152437 0.001800 NO RMS Displacement 0.042756 0.001200 NO Predicted change in Energy=-6.263158D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.360149 -0.601845 -0.005706 2 6 0 0.778474 -1.052934 0.571643 3 6 0 1.772409 -0.135533 1.125272 4 6 0 1.500131 1.295488 1.023005 5 6 0 0.268933 1.715967 0.362053 6 6 0 -0.623509 0.817971 -0.117660 7 1 0 3.215297 -1.662615 1.578419 8 1 0 -1.108913 -1.287758 -0.402361 9 1 0 0.985620 -2.118590 0.661068 10 6 0 2.974848 -0.607326 1.584601 11 6 0 2.442280 2.218872 1.389971 12 1 0 0.093033 2.789237 0.280404 13 1 0 -1.549970 1.127942 -0.595879 14 1 0 3.259874 2.013875 2.071012 15 16 0 4.351533 0.263343 -0.092778 16 8 0 3.865725 1.630432 -0.019129 17 8 0 5.606641 -0.265929 0.334365 18 1 0 3.597830 -0.058973 2.283432 19 1 0 2.358537 3.265591 1.122813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353985 0.000000 3 C 2.458529 1.461519 0.000000 4 C 2.849344 2.497919 1.460278 0.000000 5 C 2.429659 2.823185 2.504195 1.459284 0.000000 6 C 1.448369 2.437413 2.862599 2.457435 1.353873 7 H 4.051974 2.706181 2.149244 3.464196 4.644935 8 H 1.090165 2.136834 3.458801 3.938520 3.391925 9 H 2.134525 1.089280 2.183355 3.471548 3.912401 10 C 3.694768 2.459412 1.370923 2.472019 3.770184 11 C 4.214021 3.760668 2.462115 1.369287 2.456210 12 H 3.433172 3.913684 3.476835 2.182354 1.090649 13 H 2.180858 3.397202 3.949295 3.457163 2.138180 14 H 4.925375 4.220280 2.779735 2.170505 3.457603 15 S 4.791250 3.865332 2.880039 3.231221 4.357133 16 O 4.779252 4.132866 2.968207 2.606581 3.617945 17 O 5.985906 4.897639 3.917125 4.446984 5.693839 18 H 4.604395 3.444843 2.163182 2.797066 4.233635 19 H 4.860234 4.631420 3.451260 2.151309 2.710450 6 7 8 9 10 6 C 0.000000 7 H 4.875082 0.000000 8 H 2.179626 4.771038 0.000000 9 H 3.437893 2.453753 2.491633 0.000000 10 C 4.228160 1.082354 4.592180 2.663430 0.000000 11 C 3.692497 3.962197 5.302819 4.633221 2.882516 12 H 2.134894 5.590381 4.304966 5.002838 4.641382 13 H 1.087707 5.934859 2.463247 4.306867 5.314097 14 H 4.615315 3.709611 6.008715 4.923153 2.681143 15 S 5.005924 2.791639 5.684913 4.191809 2.338146 16 O 4.563225 3.717442 5.780115 4.776279 2.893643 17 O 6.339868 3.035940 6.832684 4.989281 2.933594 18 H 4.934974 1.793054 5.556692 3.701043 1.084970 19 H 4.052433 5.022831 5.923037 5.575618 3.948743 11 12 13 14 15 11 C 0.000000 12 H 2.659966 0.000000 13 H 4.590402 2.495442 0.000000 14 H 1.083651 3.719724 5.570618 0.000000 15 S 3.109322 4.965302 5.985681 2.989660 0.000000 16 O 2.087587 3.957999 5.469450 2.209700 1.452710 17 O 4.159533 6.303715 7.350191 3.704154 1.427542 18 H 2.705946 4.940448 6.016564 2.110932 2.513629 19 H 1.083517 2.463550 4.774922 1.810603 3.803050 16 17 18 19 16 O 0.000000 17 O 2.598448 0.000000 18 H 2.868387 2.806602 0.000000 19 H 2.499879 4.862454 3.733043 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 -2.708873 -1.150239 -0.447415 2 6 0 -1.554411 -1.556725 0.131602 3 6 0 -0.579320 -0.599930 0.651006 4 6 0 -0.888477 0.820495 0.512339 5 6 0 -2.135412 1.191786 -0.148572 6 6 0 -3.008913 0.258948 -0.595542 7 1 0 0.905408 -2.077469 1.132367 8 1 0 -3.443400 -1.865271 -0.818438 9 1 0 -1.319692 -2.614017 0.248088 10 6 0 0.638464 -1.028747 1.112034 11 6 0 0.033124 1.776855 0.845467 12 1 0 -2.339023 2.257681 -0.257776 13 1 0 -3.946893 0.532435 -1.073562 14 1 0 0.861333 1.611109 1.524362 15 16 0 1.978574 -0.170254 -0.600864 16 8 0 1.459057 1.185769 -0.560005 17 8 0 3.250189 -0.656076 -0.170924 18 1 0 1.253268 -0.446040 1.789994 19 1 0 -0.079253 2.813436 0.550713 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0077595 0.6926883 0.5931828 Standard basis: VSTO-6G (5D, 7F) 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 337.3987334618 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 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_TS_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999796 0.018551 -0.001524 -0.007797 Ang= 2.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.370734742370E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9999 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=3.22D-01 Max=4.64D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.56D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.68D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.43D-03 Max=6.03D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.59D-03 Max=1.96D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.09D-04 Max=3.86D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.60D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.57D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.03D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.56D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.76D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.04D-07 Max=7.22D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.55D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.19D-09 Max=3.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 107.96 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120012 0.000153437 -0.000060761 2 6 0.000205256 0.000078827 0.000198595 3 6 -0.001169850 0.000352206 -0.000156489 4 6 -0.000441125 -0.000557009 -0.000214959 5 6 0.000153202 0.000021819 0.000138776 6 6 -0.000049952 -0.000162464 -0.000026571 7 1 -0.000205057 -0.000379541 0.000392110 8 1 0.000000045 -0.000004679 -0.000006376 9 1 -0.000005242 -0.000004022 -0.000005758 10 6 0.000533323 -0.000409908 0.000057197 11 6 0.000333019 0.000259301 -0.000028785 12 1 -0.000003869 0.000001283 0.000002201 13 1 0.000001514 0.000001348 -0.000003087 14 1 0.000070237 0.000005249 0.000085110 15 16 0.000583807 0.000065975 -0.001035276 16 8 -0.000026520 0.000475848 -0.000067415 17 8 0.000356851 -0.000092569 0.000133009 18 1 -0.000105721 0.000039078 0.000460157 19 1 -0.000109906 0.000155821 0.000138323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001169850 RMS 0.000306064 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003447687 RMS 0.000740773 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.04393 0.00503 0.00688 0.00861 0.01090 Eigenvalues --- 0.01731 0.01974 0.02239 0.02277 0.02334 Eigenvalues --- 0.02647 0.02791 0.03049 0.03328 0.04242 Eigenvalues --- 0.04682 0.06364 0.07195 0.08053 0.08469 Eigenvalues --- 0.10307 0.10768 0.10942 0.11136 0.11247 Eigenvalues --- 0.11503 0.14338 0.14792 0.14978 0.16458 Eigenvalues --- 0.20446 0.24787 0.26143 0.26241 0.26423 Eigenvalues --- 0.26963 0.27433 0.27573 0.27991 0.28042 Eigenvalues --- 0.31663 0.40285 0.41655 0.43829 0.45711 Eigenvalues --- 0.49853 0.64139 0.65160 0.67516 0.71210 Eigenvalues --- 1.01178 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 D28 1 0.75280 -0.32205 -0.27469 0.21600 0.17247 R18 A28 R7 R6 R9 1 -0.15832 0.14916 -0.12185 0.10904 -0.10781 RFO step: Lambda0=2.221681522D-05 Lambda=-6.25626658D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00676226 RMS(Int)= 0.00002060 Iteration 2 RMS(Cart)= 0.00002168 RMS(Int)= 0.00000427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55866 0.00002 0.00000 0.00051 0.00051 2.55917 R2 2.73702 -0.00030 0.00000 -0.00068 -0.00068 2.73634 R3 2.06011 0.00001 0.00000 -0.00001 -0.00001 2.06011 R4 2.76187 -0.00012 0.00000 -0.00077 -0.00077 2.76110 R5 2.05844 0.00000 0.00000 -0.00004 -0.00004 2.05840 R6 2.75953 0.00037 0.00000 -0.00165 -0.00165 2.75787 R7 2.59067 0.00076 0.00000 0.00174 0.00174 2.59241 R8 2.75765 -0.00002 0.00000 -0.00104 -0.00104 2.75660 R9 2.58758 0.00121 0.00000 0.00230 0.00230 2.58988 R10 2.55845 0.00001 0.00000 0.00055 0.00055 2.55900 R11 2.06103 0.00000 0.00000 -0.00002 -0.00002 2.06101 R12 2.05547 0.00000 0.00000 -0.00007 -0.00007 2.05540 R13 2.04535 0.00032 0.00000 0.00045 0.00045 2.04580 R14 2.05030 0.00026 0.00000 0.00021 0.00021 2.05051 R15 2.04780 0.00011 0.00000 0.00047 0.00047 2.04828 R16 3.94497 0.00115 0.00000 -0.01817 -0.01817 3.92680 R17 2.04755 0.00012 0.00000 0.00049 0.00049 2.04804 R18 2.74522 0.00039 0.00000 0.00227 0.00227 2.74749 R19 2.69766 0.00039 0.00000 0.00064 0.00064 2.69831 A1 2.10884 -0.00006 0.00000 -0.00006 -0.00006 2.10878 A2 2.12131 0.00003 0.00000 -0.00021 -0.00021 2.12110 A3 2.05304 0.00003 0.00000 0.00027 0.00027 2.05331 A4 2.12269 0.00018 0.00000 -0.00019 -0.00019 2.12250 A5 2.11865 -0.00011 0.00000 -0.00020 -0.00020 2.11845 A6 2.04167 -0.00008 0.00000 0.00040 0.00040 2.04207 A7 2.05081 -0.00004 0.00000 0.00016 0.00016 2.05098 A8 2.10295 -0.00067 0.00000 0.00004 0.00004 2.10299 A9 2.12263 0.00077 0.00000 -0.00007 -0.00007 2.12256 A10 2.06167 -0.00029 0.00000 0.00055 0.00055 2.06222 A11 2.11038 0.00176 0.00000 -0.00017 -0.00017 2.11021 A12 2.10318 -0.00142 0.00000 -0.00023 -0.00023 2.10295 A13 2.12412 0.00027 0.00000 -0.00023 -0.00023 2.12388 A14 2.04152 -0.00013 0.00000 0.00049 0.00049 2.04200 A15 2.11750 -0.00014 0.00000 -0.00025 -0.00025 2.11724 A16 2.09781 -0.00004 0.00000 -0.00022 -0.00022 2.09759 A17 2.05807 0.00002 0.00000 0.00035 0.00035 2.05842 A18 2.12730 0.00002 0.00000 -0.00013 -0.00013 2.12717 A19 2.12760 -0.00015 0.00000 -0.00123 -0.00124 2.12636 A20 2.14778 -0.00016 0.00000 -0.00118 -0.00119 2.14659 A21 1.94861 0.00007 0.00000 -0.00060 -0.00062 1.94799 A22 2.16516 0.00027 0.00000 -0.00071 -0.00073 2.16443 A23 1.66913 0.00301 0.00000 0.00362 0.00362 1.67276 A24 2.13199 -0.00043 0.00000 -0.00080 -0.00081 2.13117 A25 1.42673 -0.00019 0.00000 0.00593 0.00593 1.43267 A26 1.97797 0.00003 0.00000 0.00029 0.00028 1.97826 A27 1.73004 -0.00211 0.00000 -0.00077 -0.00077 1.72927 A28 2.24946 -0.00015 0.00000 -0.00257 -0.00257 2.24690 A29 2.12646 0.00345 0.00000 0.00171 0.00171 2.12817 D1 0.02011 -0.00016 0.00000 0.00003 0.00003 0.02014 D2 3.14109 -0.00027 0.00000 0.00024 0.00024 3.14133 D3 -3.12232 0.00001 0.00000 -0.00001 -0.00001 -3.12233 D4 -0.00133 -0.00010 0.00000 0.00020 0.00020 -0.00114 D5 -0.00506 0.00010 0.00000 0.00026 0.00026 -0.00480 D6 3.13464 0.00014 0.00000 0.00020 0.00020 3.13484 D7 3.13733 -0.00006 0.00000 0.00030 0.00030 3.13763 D8 -0.00616 -0.00002 0.00000 0.00024 0.00024 -0.00591 D9 -0.00978 -0.00005 0.00000 -0.00037 -0.00037 -0.01016 D10 -3.02844 -0.00056 0.00000 -0.00150 -0.00150 -3.02994 D11 -3.13163 0.00006 0.00000 -0.00057 -0.00057 -3.13220 D12 0.13289 -0.00045 0.00000 -0.00169 -0.00169 0.13120 D13 -0.01433 0.00031 0.00000 0.00042 0.00042 -0.01391 D14 -3.02145 0.00001 0.00000 -0.00080 -0.00080 -3.02225 D15 3.00286 0.00072 0.00000 0.00156 0.00156 3.00442 D16 -0.00427 0.00042 0.00000 0.00035 0.00035 -0.00392 D17 -0.02955 -0.00019 0.00000 -0.00405 -0.00405 -0.03361 D18 -2.77778 0.00057 0.00000 0.00571 0.00570 -2.77208 D19 -3.04307 -0.00066 0.00000 -0.00524 -0.00524 -3.04831 D20 0.49188 0.00011 0.00000 0.00452 0.00451 0.49640 D21 0.02957 -0.00037 0.00000 -0.00015 -0.00015 0.02942 D22 -3.12314 -0.00026 0.00000 -0.00018 -0.00018 -3.12331 D23 3.03727 0.00018 0.00000 0.00107 0.00107 3.03833 D24 -0.11544 0.00030 0.00000 0.00104 0.00104 -0.11440 D25 -0.38864 0.00010 0.00000 -0.00544 -0.00544 -0.39408 D26 1.07451 0.00189 0.00000 0.00412 0.00412 1.07863 D27 2.89822 0.00125 0.00000 0.00542 0.00542 2.90364 D28 2.89062 -0.00030 0.00000 -0.00675 -0.00675 2.88387 D29 -1.92942 0.00149 0.00000 0.00282 0.00282 -1.92660 D30 -0.10571 0.00085 0.00000 0.00412 0.00411 -0.10160 D31 -0.02023 0.00017 0.00000 -0.00019 -0.00019 -0.02042 D32 3.12333 0.00012 0.00000 -0.00012 -0.00012 3.12321 D33 3.13296 0.00004 0.00000 -0.00016 -0.00016 3.13279 D34 -0.00667 0.00000 0.00000 -0.00010 -0.00010 -0.00677 D35 -0.98149 -0.00015 0.00000 -0.00762 -0.00763 -0.98912 D36 1.17681 -0.00021 0.00000 -0.00860 -0.00859 1.16822 D37 3.13956 0.00000 0.00000 -0.00756 -0.00756 3.13200 D38 -1.83218 0.00000 0.00000 0.01241 0.01241 -1.81977 Item Value Threshold Converged? Maximum Force 0.003448 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.035555 0.001800 NO RMS Displacement 0.006756 0.001200 NO Predicted change in Energy=-2.018319D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363823 -0.601564 -0.003727 2 6 0 0.775153 -1.054185 0.572352 3 6 0 1.771193 -0.138032 1.123181 4 6 0 1.501663 1.292513 1.019487 5 6 0 0.270751 1.715071 0.360547 6 6 0 -0.624656 0.818271 -0.116694 7 1 0 3.209312 -1.668391 1.581851 8 1 0 -1.114325 -1.286716 -0.398398 9 1 0 0.980426 -2.120138 0.662274 10 6 0 2.973733 -0.611741 1.583027 11 6 0 2.446728 2.215222 1.385194 12 1 0 0.096758 2.788567 0.277917 13 1 0 -1.551285 1.129828 -0.593475 14 1 0 3.261455 2.009912 2.069965 15 16 0 4.359541 0.271486 -0.095025 16 8 0 3.863033 1.635968 -0.020691 17 8 0 5.616170 -0.247114 0.341768 18 1 0 3.595138 -0.064516 2.284313 19 1 0 2.361661 3.262775 1.120681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354252 0.000000 3 C 2.458267 1.461111 0.000000 4 C 2.848601 2.496946 1.459403 0.000000 5 C 2.429439 2.822775 2.503383 1.458732 0.000000 6 C 1.448007 2.437281 2.862149 2.457040 1.354165 7 H 4.052095 2.705821 2.149550 3.463997 4.644840 8 H 1.090162 2.136950 3.458453 3.937793 3.391926 9 H 2.134627 1.089256 2.183230 3.470660 3.911969 10 C 3.695561 2.459873 1.371846 2.471994 3.770229 11 C 4.214567 3.760837 2.462275 1.370504 2.456610 12 H 3.432848 3.913266 3.476087 2.182169 1.090640 13 H 2.180730 3.397260 3.948827 3.456675 2.138337 14 H 4.925713 4.220573 2.780457 2.171413 3.457362 15 S 4.804239 3.879514 2.889857 3.232971 4.360010 16 O 4.782587 4.138070 2.971753 2.603075 3.613321 17 O 6.000442 4.913245 3.925093 4.445101 5.694209 18 H 4.604011 3.444208 2.163425 2.797133 4.233126 19 H 4.860624 4.631826 3.451687 2.152154 2.710184 6 7 8 9 10 6 C 0.000000 7 H 4.875229 0.000000 8 H 2.179473 4.770838 0.000000 9 H 3.437634 2.453086 2.491506 0.000000 10 C 4.228758 1.082593 4.592805 2.663892 0.000000 11 C 3.693310 3.962658 5.303383 4.633357 2.882463 12 H 2.135000 5.590413 4.304888 5.002398 4.641379 13 H 1.087672 5.935095 2.463468 4.306826 5.314698 14 H 4.615555 3.710915 6.008996 4.923617 2.681969 15 S 5.014146 2.810349 5.699407 4.208537 2.348704 16 O 4.562587 3.730185 5.784362 4.783743 2.900856 17 O 6.347688 3.057907 6.850415 5.010096 2.942133 18 H 4.934654 1.792966 5.556056 3.700447 1.085081 19 H 4.052750 5.024698 5.923508 5.576172 3.949718 11 12 13 14 15 11 C 0.000000 12 H 2.660291 0.000000 13 H 4.591005 2.495353 0.000000 14 H 1.083902 3.719281 5.570542 0.000000 15 S 3.102903 4.964484 5.993585 2.985817 0.000000 16 O 2.077972 3.949997 5.468007 2.207391 1.453911 17 O 4.146950 6.299471 7.358196 3.691275 1.427883 18 H 2.706375 4.940078 6.016128 2.112000 2.521598 19 H 1.083777 2.462704 4.774824 1.811197 3.797008 16 17 18 19 16 O 0.000000 17 O 2.598243 0.000000 18 H 2.876883 2.809162 0.000000 19 H 2.490652 4.849520 3.734484 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 -2.718538 -1.139852 -0.451040 2 6 0 -1.565262 -1.555330 0.124574 3 6 0 -0.584480 -0.606273 0.646305 4 6 0 -0.885527 0.815581 0.513783 5 6 0 -2.130773 1.197226 -0.143187 6 6 0 -3.010740 0.271277 -0.592674 7 1 0 0.889999 -2.095207 1.125420 8 1 0 -3.457482 -1.849350 -0.823903 9 1 0 -1.336398 -2.614433 0.235932 10 6 0 0.631811 -1.044039 1.105609 11 6 0 0.042583 1.766024 0.850758 12 1 0 -2.328464 2.264695 -0.247701 13 1 0 -3.947855 0.552463 -1.067835 14 1 0 0.867310 1.593239 1.532530 15 16 0 1.984051 -0.168736 -0.603690 16 8 0 1.459015 1.186182 -0.554756 17 8 0 3.255183 -0.650728 -0.166935 18 1 0 1.247253 -0.468391 1.789173 19 1 0 -0.067194 2.805444 0.564182 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115201 0.6908313 0.5919262 Standard basis: VSTO-6G (5D, 7F) 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 337.3157824668 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 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_TS_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002913 0.000136 0.001093 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.372775788361E-02 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9999 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=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.13D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.97D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.02D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001468 0.000001784 -0.000000836 2 6 0.000001018 0.000000433 0.000002154 3 6 -0.000011843 0.000002578 0.000000244 4 6 -0.000008951 -0.000011979 -0.000007719 5 6 0.000002586 0.000001645 0.000002887 6 6 -0.000001184 -0.000002539 -0.000000622 7 1 -0.000001019 -0.000005020 0.000006153 8 1 0.000000034 0.000000032 -0.000000003 9 1 0.000000027 -0.000000008 -0.000000178 10 6 -0.000001297 -0.000002706 0.000011796 11 6 0.000006555 -0.000005237 -0.000011504 12 1 -0.000000002 -0.000000045 -0.000000031 13 1 0.000000086 -0.000000036 0.000000038 14 1 0.000000980 0.000000943 0.000002809 15 16 0.000006839 0.000000686 -0.000019735 16 8 0.000003871 0.000016549 0.000007509 17 8 0.000000695 -0.000000189 0.000000144 18 1 0.000000806 0.000000040 0.000002324 19 1 0.000002268 0.000003070 0.000004570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019735 RMS 0.000005488 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056424 RMS 0.000012807 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.04900 0.00557 0.00716 0.00865 0.01095 Eigenvalues --- 0.01712 0.01972 0.02250 0.02277 0.02338 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04259 Eigenvalues --- 0.04716 0.06361 0.07158 0.08029 0.08479 Eigenvalues --- 0.10303 0.10761 0.10943 0.11130 0.11243 Eigenvalues --- 0.11385 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20327 0.24763 0.26096 0.26240 0.26410 Eigenvalues --- 0.26902 0.27406 0.27554 0.27992 0.28044 Eigenvalues --- 0.31137 0.40349 0.41658 0.43532 0.45664 Eigenvalues --- 0.49731 0.64047 0.64532 0.67274 0.71106 Eigenvalues --- 0.97030 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 R18 1 0.74624 -0.32288 -0.27509 0.21034 -0.16755 D28 A28 R7 R6 R9 1 0.16645 0.15385 -0.12877 0.11353 -0.11269 RFO step: Lambda0=8.830466698D-09 Lambda=-5.56922357D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035362 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00001 0.00001 2.55917 R2 2.73634 0.00000 0.00000 -0.00001 -0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R5 2.05840 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75787 0.00000 0.00000 -0.00002 -0.00002 2.75785 R7 2.59241 0.00001 0.00000 -0.00001 -0.00001 2.59240 R8 2.75660 0.00000 0.00000 -0.00004 -0.00004 2.75657 R9 2.58988 0.00002 0.00000 0.00005 0.00005 2.58993 R10 2.55900 0.00000 0.00000 0.00001 0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R14 2.05051 0.00000 0.00000 -0.00002 -0.00002 2.05049 R15 2.04828 0.00000 0.00000 0.00003 0.00003 2.04830 R16 3.92680 0.00001 0.00000 -0.00078 -0.00078 3.92602 R17 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R18 2.74749 0.00000 0.00000 0.00003 0.00003 2.74753 R19 2.69831 0.00000 0.00000 -0.00003 -0.00003 2.69828 A1 2.10878 0.00000 0.00000 0.00001 0.00001 2.10878 A2 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12250 0.00000 0.00000 -0.00001 -0.00001 2.12249 A5 2.11845 0.00000 0.00000 0.00001 0.00001 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10299 0.00000 0.00000 0.00004 0.00004 2.10303 A9 2.12256 0.00001 0.00000 -0.00004 -0.00004 2.12252 A10 2.06222 0.00000 0.00000 0.00003 0.00003 2.06225 A11 2.11021 0.00002 0.00000 -0.00005 -0.00005 2.11016 A12 2.10295 -0.00002 0.00000 0.00004 0.00004 2.10299 A13 2.12388 0.00000 0.00000 -0.00002 -0.00002 2.12387 A14 2.04200 0.00000 0.00000 0.00001 0.00001 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12636 0.00000 0.00000 0.00003 0.00003 2.12638 A20 2.14659 0.00000 0.00000 0.00005 0.00005 2.14664 A21 1.94799 0.00000 0.00000 -0.00002 -0.00002 1.94797 A22 2.16443 0.00000 0.00000 -0.00006 -0.00006 2.16438 A23 1.67276 0.00006 0.00000 0.00029 0.00029 1.67305 A24 2.13117 0.00000 0.00000 0.00004 0.00004 2.13122 A25 1.43267 0.00000 0.00000 0.00022 0.00022 1.43289 A26 1.97826 0.00000 0.00000 -0.00003 -0.00003 1.97823 A27 1.72927 -0.00004 0.00000 -0.00025 -0.00025 1.72903 A28 2.24690 0.00000 0.00000 0.00007 0.00007 2.24697 A29 2.12817 0.00005 0.00000 0.00006 0.00006 2.12823 D1 0.02014 0.00000 0.00000 -0.00001 -0.00001 0.02013 D2 3.14133 -0.00001 0.00000 0.00001 0.00001 3.14134 D3 -3.12233 0.00000 0.00000 -0.00001 -0.00001 -3.12234 D4 -0.00114 0.00000 0.00000 0.00001 0.00001 -0.00113 D5 -0.00480 0.00000 0.00000 -0.00004 -0.00004 -0.00484 D6 3.13484 0.00000 0.00000 -0.00003 -0.00003 3.13481 D7 3.13763 0.00000 0.00000 -0.00004 -0.00004 3.13759 D8 -0.00591 0.00000 0.00000 -0.00003 -0.00003 -0.00595 D9 -0.01016 0.00000 0.00000 0.00011 0.00011 -0.01004 D10 -3.02994 -0.00001 0.00000 0.00011 0.00011 -3.02983 D11 -3.13220 0.00000 0.00000 0.00009 0.00009 -3.13211 D12 0.13120 -0.00001 0.00000 0.00009 0.00009 0.13130 D13 -0.01391 0.00001 0.00000 -0.00016 -0.00016 -0.01407 D14 -3.02225 0.00000 0.00000 -0.00024 -0.00024 -3.02249 D15 3.00442 0.00001 0.00000 -0.00015 -0.00015 3.00427 D16 -0.00392 0.00001 0.00000 -0.00023 -0.00023 -0.00415 D17 -0.03361 0.00000 0.00000 0.00002 0.00002 -0.03359 D18 -2.77208 0.00001 0.00000 -0.00017 -0.00017 -2.77225 D19 -3.04831 -0.00001 0.00000 0.00002 0.00002 -3.04830 D20 0.49640 0.00000 0.00000 -0.00017 -0.00017 0.49622 D21 0.02942 -0.00001 0.00000 0.00011 0.00011 0.02953 D22 -3.12331 -0.00001 0.00000 0.00010 0.00010 -3.12322 D23 3.03833 0.00000 0.00000 0.00019 0.00019 3.03852 D24 -0.11440 0.00001 0.00000 0.00017 0.00017 -0.11423 D25 -0.39408 0.00000 0.00000 -0.00020 -0.00020 -0.39428 D26 1.07863 0.00004 0.00000 0.00026 0.00026 1.07889 D27 2.90364 0.00003 0.00000 0.00016 0.00016 2.90380 D28 2.88387 -0.00001 0.00000 -0.00028 -0.00028 2.88359 D29 -1.92660 0.00003 0.00000 0.00017 0.00017 -1.92643 D30 -0.10160 0.00002 0.00000 0.00008 0.00008 -0.10151 D31 -0.02042 0.00000 0.00000 -0.00001 -0.00001 -0.02043 D32 3.12321 0.00000 0.00000 -0.00002 -0.00002 3.12319 D33 3.13279 0.00000 0.00000 0.00001 0.00001 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -0.98912 0.00001 0.00000 0.00067 0.00067 -0.98845 D36 1.16822 0.00000 0.00000 0.00059 0.00059 1.16881 D37 3.13200 0.00000 0.00000 0.00061 0.00061 3.13261 D38 -1.81977 0.00000 0.00000 -0.00065 -0.00065 -1.82042 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001618 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-2.343088D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,16) 2.078 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0838 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8241 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5299 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6459 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6101 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3782 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0019 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5124 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4922 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6137 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1566 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9062 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4902 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6895 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9982 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3091 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1831 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.939 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8778 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8312 -DE/DX = 0.0 ! ! A20 A(3,10,18) 122.9905 -DE/DX = 0.0 ! ! A21 A(7,10,18) 111.6118 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.013 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.8421 -DE/DX = 0.0001 ! ! A24 A(4,11,19) 122.1073 -DE/DX = 0.0 ! ! A25 A(14,11,16) 82.0859 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3457 -DE/DX = 0.0 ! ! A27 A(16,11,19) 99.08 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7377 -DE/DX = 0.0 ! ! A29 A(11,16,15) 121.9353 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 1.1537 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9848 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8962 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0651 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.275 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6132 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7731 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3388 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5819 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.6027 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4619 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5173 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7971 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1622 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1406 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2245 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9255 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -158.8286 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6554 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 28.4415 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6856 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9527 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0837 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5546 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5792 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 61.801 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 166.3663 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2335 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -110.3863 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -5.821 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1698 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9466 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4958 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3878 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) -56.6724 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 66.934 -DE/DX = 0.0 ! ! D37 D(19,11,16,15) 179.4505 -DE/DX = 0.0 ! ! D38 D(17,15,16,11) -104.2652 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363823 -0.601564 -0.003727 2 6 0 0.775153 -1.054185 0.572352 3 6 0 1.771193 -0.138032 1.123181 4 6 0 1.501663 1.292513 1.019487 5 6 0 0.270751 1.715071 0.360547 6 6 0 -0.624656 0.818271 -0.116694 7 1 0 3.209312 -1.668391 1.581851 8 1 0 -1.114325 -1.286716 -0.398398 9 1 0 0.980426 -2.120138 0.662274 10 6 0 2.973733 -0.611741 1.583027 11 6 0 2.446728 2.215222 1.385194 12 1 0 0.096758 2.788567 0.277917 13 1 0 -1.551285 1.129828 -0.593475 14 1 0 3.261455 2.009912 2.069965 15 16 0 4.359541 0.271486 -0.095025 16 8 0 3.863033 1.635968 -0.020691 17 8 0 5.616170 -0.247114 0.341768 18 1 0 3.595138 -0.064516 2.284313 19 1 0 2.361661 3.262775 1.120681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354252 0.000000 3 C 2.458267 1.461111 0.000000 4 C 2.848601 2.496946 1.459403 0.000000 5 C 2.429439 2.822775 2.503383 1.458732 0.000000 6 C 1.448007 2.437281 2.862149 2.457040 1.354165 7 H 4.052095 2.705821 2.149550 3.463997 4.644840 8 H 1.090162 2.136950 3.458453 3.937793 3.391926 9 H 2.134627 1.089256 2.183230 3.470660 3.911969 10 C 3.695561 2.459873 1.371846 2.471994 3.770229 11 C 4.214567 3.760837 2.462275 1.370504 2.456610 12 H 3.432848 3.913266 3.476087 2.182169 1.090640 13 H 2.180730 3.397260 3.948827 3.456675 2.138337 14 H 4.925713 4.220573 2.780457 2.171413 3.457362 15 S 4.804239 3.879514 2.889857 3.232971 4.360010 16 O 4.782587 4.138070 2.971753 2.603075 3.613321 17 O 6.000442 4.913245 3.925093 4.445101 5.694209 18 H 4.604011 3.444208 2.163425 2.797133 4.233126 19 H 4.860624 4.631826 3.451687 2.152154 2.710184 6 7 8 9 10 6 C 0.000000 7 H 4.875229 0.000000 8 H 2.179473 4.770838 0.000000 9 H 3.437634 2.453086 2.491506 0.000000 10 C 4.228758 1.082593 4.592805 2.663892 0.000000 11 C 3.693310 3.962658 5.303383 4.633357 2.882463 12 H 2.135000 5.590413 4.304888 5.002398 4.641379 13 H 1.087672 5.935095 2.463468 4.306826 5.314698 14 H 4.615555 3.710915 6.008996 4.923617 2.681969 15 S 5.014146 2.810349 5.699407 4.208537 2.348704 16 O 4.562587 3.730185 5.784362 4.783743 2.900856 17 O 6.347688 3.057907 6.850415 5.010096 2.942133 18 H 4.934654 1.792966 5.556056 3.700447 1.085081 19 H 4.052750 5.024698 5.923508 5.576172 3.949718 11 12 13 14 15 11 C 0.000000 12 H 2.660291 0.000000 13 H 4.591005 2.495353 0.000000 14 H 1.083902 3.719281 5.570542 0.000000 15 S 3.102903 4.964484 5.993585 2.985817 0.000000 16 O 2.077972 3.949997 5.468007 2.207391 1.453911 17 O 4.146950 6.299471 7.358196 3.691275 1.427883 18 H 2.706375 4.940078 6.016128 2.112000 2.521598 19 H 1.083777 2.462704 4.774824 1.811197 3.797008 16 17 18 19 16 O 0.000000 17 O 2.598243 0.000000 18 H 2.876883 2.809162 0.000000 19 H 2.490652 4.849520 3.734484 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 -2.718538 -1.139852 -0.451040 2 6 0 -1.565262 -1.555330 0.124574 3 6 0 -0.584480 -0.606273 0.646305 4 6 0 -0.885527 0.815581 0.513783 5 6 0 -2.130773 1.197226 -0.143187 6 6 0 -3.010740 0.271277 -0.592674 7 1 0 0.889999 -2.095207 1.125420 8 1 0 -3.457482 -1.849350 -0.823903 9 1 0 -1.336398 -2.614433 0.235932 10 6 0 0.631811 -1.044039 1.105609 11 6 0 0.042583 1.766024 0.850758 12 1 0 -2.328464 2.264695 -0.247701 13 1 0 -3.947855 0.552463 -1.067835 14 1 0 0.867310 1.593239 1.532530 15 16 0 1.984051 -0.168736 -0.603690 16 8 0 1.459015 1.186182 -0.554756 17 8 0 3.255183 -0.650728 -0.166935 18 1 0 1.247253 -0.468391 1.789173 19 1 0 -0.067194 2.805444 0.564182 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115201 0.6908313 0.5919262 ********************************************************************** 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 -- -1.16873 -1.10168 -1.08055 -1.01846 -0.99245 Alpha occ. eigenvalues -- -0.90570 -0.84891 -0.77590 -0.74766 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59377 -0.56139 -0.54489 Alpha occ. eigenvalues -- -0.54016 -0.53153 -0.51863 -0.51313 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44364 -0.43622 -0.42760 Alpha occ. eigenvalues -- -0.40142 -0.38041 -0.34387 -0.31285 Alpha virt. eigenvalues -- -0.03885 -0.01309 0.02284 0.03063 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13863 0.14010 0.15605 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18985 0.20314 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21235 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22267 0.23444 0.27924 0.28864 Alpha virt. eigenvalues -- 0.29454 0.29987 0.33108 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10168 -1.08055 -1.01846 -0.99245 1 1 C 1S 0.00816 0.29052 -0.16772 0.37551 -0.14891 2 1PX 0.00532 0.08268 -0.03727 0.01593 -0.09564 3 1PY 0.00230 0.06408 -0.03367 0.06207 0.10130 4 1PZ 0.00229 0.04144 -0.01937 0.00851 -0.04708 5 2 C 1S 0.02046 0.31364 -0.15209 0.15299 -0.36894 6 1PX 0.01011 -0.00939 0.02581 -0.16208 -0.04616 7 1PY 0.00879 0.11236 -0.04603 0.01497 -0.01342 8 1PZ 0.00328 -0.00476 0.01081 -0.07968 -0.02225 9 3 C 1S 0.06754 0.38700 -0.10575 -0.27094 -0.31979 10 1PX 0.02937 -0.04243 0.05032 -0.15110 -0.04399 11 1PY 0.00788 0.04432 0.00591 -0.07191 0.19087 12 1PZ -0.00165 -0.03436 0.01762 -0.06424 -0.00616 13 4 C 1S 0.04706 0.38669 -0.09357 -0.29621 0.27748 14 1PX 0.02076 -0.01406 0.05368 -0.17128 -0.05061 15 1PY -0.01161 -0.05885 0.02780 -0.02854 0.20611 16 1PZ 0.00198 -0.02347 0.01595 -0.07348 -0.03551 17 5 C 1S 0.01236 0.31342 -0.14617 0.12575 0.39191 18 1PX 0.00715 0.03506 0.00819 -0.14047 0.02509 19 1PY -0.00487 -0.10199 0.05329 -0.09074 0.00509 20 1PZ 0.00258 0.01686 0.00184 -0.06990 0.01299 21 6 C 1S 0.00693 0.28459 -0.16322 0.35599 0.19450 22 1PX 0.00476 0.10057 -0.04682 0.03779 0.05230 23 1PY -0.00079 -0.01981 0.01450 -0.06049 0.13277 24 1PZ 0.00206 0.05062 -0.02430 0.01930 0.02719 25 7 H 1S 0.03376 0.05444 -0.01880 -0.10070 -0.13834 26 8 H 1S 0.00148 0.08380 -0.05249 0.14490 -0.06085 27 9 H 1S 0.00778 0.09563 -0.04684 0.04018 -0.16973 28 10 C 1S 0.09255 0.17712 -0.02926 -0.29954 -0.30795 29 1PX 0.01509 -0.09348 0.01906 0.07321 0.10421 30 1PY 0.02792 0.04495 0.00933 -0.06393 0.01432 31 1PZ -0.02723 -0.03525 0.00455 0.01836 0.03989 32 11 C 1S 0.03905 0.20247 0.00430 -0.35193 0.29786 33 1PX 0.00704 -0.05694 0.03663 0.04904 -0.08987 34 1PY -0.02376 -0.08028 0.00039 0.08845 -0.01656 35 1PZ -0.00395 -0.02785 -0.00590 0.00472 -0.03657 36 12 H 1S 0.00349 0.09746 -0.04395 0.02714 0.18067 37 13 H 1S 0.00116 0.08090 -0.05032 0.13529 0.07826 38 14 H 1S 0.03052 0.07828 0.01721 -0.15474 0.09023 39 15 S 1S 0.62414 -0.03492 0.04111 0.03670 -0.00783 40 1PX 0.15310 -0.15545 -0.28736 0.00747 0.03911 41 1PY 0.12486 0.09511 0.32005 0.08973 0.01919 42 1PZ 0.11727 -0.01010 -0.05796 -0.04709 -0.01500 43 1D 0 -0.05503 0.00333 -0.01130 -0.01131 -0.00328 44 1D+1 0.02971 -0.01633 -0.02718 0.00321 0.00485 45 1D-1 -0.01119 0.00662 0.01356 0.00004 0.00207 46 1D+2 0.00549 -0.02475 -0.07264 -0.01773 0.00298 47 1D-2 -0.07476 0.00615 -0.00823 -0.01075 -0.00621 48 16 O 1S 0.40308 0.17184 0.59212 0.15135 0.03342 49 1PX 0.10529 -0.01917 0.04839 0.06493 -0.01661 50 1PY -0.21446 -0.04563 -0.17579 -0.05216 0.01444 51 1PZ 0.01648 0.01605 -0.00712 -0.04660 0.01548 52 17 O 1S 0.47642 -0.24380 -0.49721 -0.03434 0.04953 53 1PX -0.23622 0.07408 0.13665 0.01027 -0.00387 54 1PY 0.11696 -0.02565 -0.02510 0.01213 0.00986 55 1PZ -0.06841 0.03244 0.05111 -0.00948 -0.00914 56 18 H 1S 0.05523 0.06381 -0.00558 -0.13606 -0.09489 57 19 H 1S 0.00920 0.06774 0.00094 -0.12344 0.14050 6 7 8 9 10 O O O O O Eigenvalues -- -0.90570 -0.84891 -0.77590 -0.74766 -0.71678 1 1 C 1S 0.30813 0.26580 0.10555 0.14551 -0.19168 2 1PX 0.08564 -0.18386 -0.14766 -0.00137 0.05206 3 1PY -0.16065 0.08735 0.17030 -0.11658 0.12761 4 1PZ 0.04253 -0.09415 -0.07204 -0.00372 0.02522 5 2 C 1S 0.26838 -0.20908 -0.29714 -0.04884 0.12723 6 1PX -0.17804 -0.11900 -0.02561 -0.16431 0.19331 7 1PY -0.03354 -0.05231 0.20081 -0.04609 0.03847 8 1PZ -0.08744 -0.06516 -0.00809 -0.09065 0.09382 9 3 C 1S -0.15301 -0.16662 0.20036 -0.16257 0.13010 10 1PX -0.14893 0.23832 -0.02322 0.05166 -0.10681 11 1PY 0.04238 -0.03086 0.31802 0.09759 -0.10786 12 1PZ -0.06096 0.10570 0.00153 0.00068 -0.07649 13 4 C 1S 0.10524 -0.20149 0.22706 0.14006 -0.15573 14 1PX 0.14441 0.18323 0.10347 -0.08952 0.12488 15 1PY 0.13547 0.11260 -0.28264 0.08277 -0.05999 16 1PZ 0.06289 0.08340 0.06119 -0.03758 0.06828 17 5 C 1S -0.29641 -0.17201 -0.28258 0.08106 -0.10915 18 1PX 0.14325 -0.15731 0.06828 0.15550 -0.19418 19 1PY 0.05007 -0.02313 -0.18797 0.05882 -0.06541 20 1PZ 0.07048 -0.08482 0.03761 0.08286 -0.10087 21 6 C 1S -0.25346 0.30961 0.09798 -0.16786 0.18864 22 1PX -0.03502 -0.12677 -0.06209 0.05794 -0.07495 23 1PY -0.20858 -0.13704 -0.22853 -0.06917 0.10486 24 1PZ -0.01928 -0.06664 -0.03098 0.02955 -0.03900 25 7 H 1S -0.14470 0.15785 -0.17707 0.06743 -0.15040 26 8 H 1S 0.15550 0.17759 0.05641 0.11274 -0.16625 27 9 H 1S 0.11190 -0.08051 -0.25494 -0.02162 0.06547 28 10 C 1S -0.32730 0.32714 -0.16772 0.10093 -0.24091 29 1PX 0.03946 0.09168 -0.07842 0.16438 -0.11434 30 1PY 0.00042 0.01059 0.15467 0.00913 0.03071 31 1PZ 0.01142 0.05288 -0.03179 0.01546 -0.11704 32 11 C 1S 0.37818 0.26306 -0.15396 -0.11666 0.20953 33 1PX -0.01657 0.09875 -0.03082 -0.14316 0.11429 34 1PY 0.00053 0.04047 -0.18316 -0.06429 0.09305 35 1PZ -0.00079 0.05373 0.00332 -0.01976 0.09777 36 12 H 1S -0.12273 -0.06709 -0.24896 0.04947 -0.06185 37 13 H 1S -0.12193 0.19835 0.04971 -0.12436 0.15270 38 14 H 1S 0.16101 0.18876 -0.07481 -0.11680 0.17100 39 15 S 1S -0.03709 0.01423 0.00771 0.41377 0.31717 40 1PX 0.04399 -0.04529 0.00504 -0.07478 -0.00702 41 1PY 0.01870 -0.04690 0.01638 -0.03761 -0.00535 42 1PZ -0.01791 0.06680 -0.02189 0.00020 -0.04350 43 1D 0 -0.00343 0.01118 -0.00361 0.00862 -0.00014 44 1D+1 0.00512 -0.00718 0.00104 -0.00661 -0.00163 45 1D-1 0.00400 0.00233 0.00041 -0.00336 0.00608 46 1D+2 0.00528 0.00476 0.00185 -0.00833 0.00241 47 1D-2 -0.00601 0.00887 -0.00420 0.00764 0.00220 48 16 O 1S 0.05050 -0.04624 -0.03645 -0.41130 -0.30369 49 1PX -0.03117 -0.04676 0.00915 0.08624 0.05612 50 1PY 0.03596 0.02004 -0.03574 -0.24647 -0.16222 51 1PZ 0.03217 0.06662 -0.02034 -0.03944 0.01669 52 17 O 1S 0.06761 -0.04552 0.01005 -0.41200 -0.29660 53 1PX 0.00663 -0.01565 0.00529 -0.19163 -0.15656 54 1PY 0.00848 -0.01254 0.00730 0.05146 0.06845 55 1PZ -0.00958 0.02529 -0.01152 -0.04639 -0.07760 56 18 H 1S -0.12883 0.21032 -0.07594 0.10792 -0.17714 57 19 H 1S 0.17363 0.12870 -0.17566 -0.08357 0.13060 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61354 -0.59377 -0.56139 -0.54489 1 1 C 1S -0.03271 -0.03112 -0.18268 -0.00433 -0.02843 2 1PX 0.27512 0.12706 0.10992 0.00958 -0.16935 3 1PY 0.18989 -0.27658 0.12772 -0.00343 -0.10032 4 1PZ 0.14156 0.06502 0.05643 0.09739 -0.02907 5 2 C 1S -0.00750 0.07970 0.17719 0.00429 0.00149 6 1PX -0.12533 -0.20475 0.06602 -0.09702 0.06599 7 1PY 0.25008 -0.18303 -0.20867 -0.02395 -0.07534 8 1PZ -0.05736 -0.09878 0.03367 0.08265 0.11053 9 3 C 1S -0.10300 -0.02734 -0.21072 -0.00376 0.03523 10 1PX -0.15027 0.07584 -0.14924 -0.06069 -0.17283 11 1PY 0.07298 0.27017 0.03601 0.01858 0.08679 12 1PZ -0.06405 0.05657 -0.06079 0.23580 0.05435 13 4 C 1S -0.09592 -0.01552 0.21245 0.01729 0.06745 14 1PX -0.11843 0.18837 0.11584 -0.07684 -0.14057 15 1PY -0.14139 -0.20248 0.13186 0.00399 -0.14873 16 1PZ -0.05573 0.10833 0.04895 0.23942 0.02296 17 5 C 1S -0.00207 0.07565 -0.17456 -0.00564 0.01409 18 1PX -0.00473 -0.25138 0.03368 -0.08443 0.05764 19 1PY -0.27971 0.06204 -0.22371 -0.04700 0.00860 20 1PZ -0.00074 -0.12399 0.01621 0.08634 0.08622 21 6 C 1S -0.04181 -0.02306 0.19245 0.01166 -0.01734 22 1PX 0.32495 0.00220 -0.13985 0.00294 -0.14068 23 1PY -0.04227 0.31661 0.03663 0.02910 0.02757 24 1PZ 0.16625 0.00456 -0.07114 0.09385 -0.02228 25 7 H 1S 0.07760 -0.20236 0.17715 0.01972 0.04171 26 8 H 1S -0.25365 0.03097 -0.21557 -0.02960 0.12441 27 9 H 1S -0.17875 0.11329 0.24420 0.01035 0.07227 28 10 C 1S 0.07090 -0.06152 0.02575 0.06333 -0.01161 29 1PX 0.25879 0.06934 0.28167 -0.06734 0.09050 30 1PY -0.00763 0.30597 -0.17534 0.00298 -0.04051 31 1PZ 0.12400 0.06832 0.11826 0.26274 0.15586 32 11 C 1S 0.05908 -0.05712 -0.02333 0.05247 -0.03553 33 1PX 0.23426 0.18044 -0.20852 -0.08212 0.13033 34 1PY 0.11906 -0.26768 -0.27728 0.01637 0.03451 35 1PZ 0.09843 0.13155 -0.07996 0.24754 0.06107 36 12 H 1S -0.17840 0.10808 -0.25042 -0.03115 0.00029 37 13 H 1S -0.25655 0.03837 0.20748 -0.01923 0.09054 38 14 H 1S 0.18784 0.15702 -0.12325 0.08713 0.08517 39 15 S 1S -0.00367 -0.03346 -0.02008 -0.07731 -0.01236 40 1PX -0.01565 -0.05014 -0.02917 0.20621 0.31386 41 1PY -0.03571 0.00330 -0.01845 0.30786 -0.12367 42 1PZ 0.10652 0.12515 0.02468 -0.27386 0.02542 43 1D 0 0.01296 0.00983 0.00223 -0.01956 0.00905 44 1D+1 -0.00111 -0.00387 0.00300 -0.01030 0.02041 45 1D-1 0.00620 0.01344 -0.00595 -0.00230 -0.00231 46 1D+2 0.00128 0.00340 -0.00628 -0.03313 0.04809 47 1D-2 0.00734 -0.00049 -0.00742 0.03782 0.02847 48 16 O 1S 0.01708 -0.02839 0.01994 -0.12502 0.22118 49 1PX -0.02630 -0.04995 -0.03865 0.42054 0.07946 50 1PY 0.04993 -0.03373 -0.02338 -0.08958 0.47008 51 1PZ 0.11500 0.14718 -0.01691 -0.27907 0.06477 52 17 O 1S -0.03594 0.03198 0.02076 0.06344 -0.31537 53 1PX -0.04655 0.01045 0.00237 0.27827 -0.38455 54 1PY -0.00607 -0.00697 -0.03695 0.20128 0.17782 55 1PZ 0.05935 0.09071 0.04092 -0.17397 -0.18971 56 18 H 1S 0.18724 0.13682 0.10469 0.11348 0.08608 57 19 H 1S 0.06893 -0.22914 -0.17244 -0.00519 -0.01017 16 17 18 19 20 O O O O O Eigenvalues -- -0.54016 -0.53153 -0.51863 -0.51313 -0.49682 1 1 C 1S -0.02333 0.02695 0.03760 -0.05883 0.00801 2 1PX -0.20276 0.22868 0.12232 0.10154 -0.11283 3 1PY 0.01522 0.07479 0.17694 -0.02853 0.30324 4 1PZ -0.07555 0.13373 0.05219 0.03694 0.10509 5 2 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0.02282 0.00836 -0.00141 45 1D-1 0.03561 -0.00642 0.02988 -0.00828 -0.01531 46 1D+2 -0.04134 0.00033 0.02521 0.00631 -0.00600 47 1D-2 0.03911 0.00124 0.06343 0.01583 -0.05737 48 16 O 1S -0.16498 0.02510 0.01456 -0.00369 0.05783 49 1PX 0.19823 0.01104 0.20878 0.02404 -0.17661 50 1PY -0.20244 0.03684 0.17334 0.03483 -0.02641 51 1PZ 0.33144 -0.03092 0.28048 -0.05421 -0.05900 52 17 O 1S 0.08948 -0.02421 -0.14033 -0.00536 0.01104 53 1PX 0.13438 -0.03729 -0.13305 -0.00434 -0.10323 54 1PY 0.13583 0.01135 0.36551 0.06484 -0.26224 55 1PZ 0.40538 0.00888 0.15461 0.07290 -0.04528 56 18 H 1S 0.08142 0.12168 -0.09407 0.22146 0.17223 57 19 H 1S 0.00436 -0.01012 -0.11649 0.35520 -0.13457 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45781 -0.44364 -0.43622 -0.42760 1 1 C 1S 0.00769 0.02965 0.00484 0.01693 -0.00620 2 1PX -0.10783 -0.27338 0.09013 -0.02553 0.01663 3 1PY -0.15891 -0.04015 0.02188 0.30215 -0.04325 4 1PZ 0.29505 -0.12323 -0.25714 0.06160 0.02584 5 2 C 1S -0.04254 0.00916 0.00404 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8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852230 Mulliken charges: 1 1 C -0.055103 2 C -0.259790 3 C 0.204504 4 C -0.142395 5 C -0.069820 6 C -0.221103 7 H 0.176699 8 H 0.141278 9 H 0.160588 10 C -0.543446 11 C -0.089297 12 H 0.143331 13 H 0.154489 14 H 0.147612 15 S 1.198189 16 O -0.638854 17 O -0.633257 18 H 0.178604 19 H 0.147770 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086175 2 C -0.099202 3 C 0.204504 4 C -0.142395 5 C 0.073511 6 C -0.066614 10 C -0.188144 11 C 0.206085 15 S 1.198189 16 O -0.638854 17 O -0.633257 APT charges: 1 1 C 0.118578 2 C -0.407807 3 C 0.488887 4 C -0.429810 5 C 0.039016 6 C -0.438873 7 H 0.227746 8 H 0.172907 9 H 0.183919 10 C -0.885661 11 C 0.038974 12 H 0.161273 13 H 0.201002 14 H 0.129438 15 S 1.399868 16 O -0.536149 17 O -0.835955 18 H 0.186860 19 H 0.185767 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291486 2 C -0.223887 3 C 0.488887 4 C -0.429810 5 C 0.200289 6 C -0.237871 10 C -0.471055 11 C 0.354179 15 S 1.399868 16 O -0.536149 17 O -0.835955 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8224 Y= 0.5563 Z= -0.3797 Tot= 2.9017 N-N= 3.373157824668D+02 E-N=-6.031483020235D+02 KE=-3.430468867048D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168731 -0.903651 2 O -1.101678 -1.079919 3 O -1.080547 -0.892973 4 O -1.018459 -1.014051 5 O -0.992451 -1.003340 6 O -0.905697 -0.908857 7 O -0.848912 -0.859785 8 O -0.775905 -0.777240 9 O -0.747659 -0.660511 10 O -0.716776 -0.679309 11 O -0.636864 -0.621377 12 O -0.613542 -0.578999 13 O -0.593770 -0.609628 14 O -0.561388 -0.453706 15 O -0.544885 -0.420902 16 O -0.540161 -0.425636 17 O -0.531529 -0.525539 18 O -0.518628 -0.427083 19 O -0.513130 -0.530829 20 O -0.496817 -0.469472 21 O -0.481657 -0.445785 22 O -0.457812 -0.442664 23 O -0.443642 -0.332465 24 O -0.436223 -0.436657 25 O -0.427602 -0.277494 26 O -0.401422 -0.384018 27 O -0.380409 -0.366198 28 O -0.343871 -0.288743 29 O -0.312848 -0.335516 30 V -0.038846 -0.289047 31 V -0.013094 -0.178057 32 V 0.022840 -0.163741 33 V 0.030632 -0.238799 34 V 0.040725 -0.195617 35 V 0.088657 -0.205983 36 V 0.100925 -0.068774 37 V 0.138629 -0.214494 38 V 0.140100 -0.210252 39 V 0.156047 -0.225807 40 V 0.165476 -0.197079 41 V 0.179576 -0.216174 42 V 0.185497 -0.207832 43 V 0.189855 -0.214361 44 V 0.203137 -0.217406 45 V 0.205690 -0.238996 46 V 0.209837 -0.244520 47 V 0.210876 -0.255959 48 V 0.212350 -0.238417 49 V 0.219685 -0.221981 50 V 0.221216 -0.212588 51 V 0.222674 -0.224491 52 V 0.234439 -0.256051 53 V 0.279240 -0.063823 54 V 0.288639 -0.119637 55 V 0.294537 -0.095707 56 V 0.299875 -0.102750 57 V 0.331084 -0.035807 Total kinetic energy from orbitals=-3.430468867048D+01 Exact polarizability: 159.979 -11.131 117.253 17.461 0.067 47.184 Approx polarizability: 127.267 -14.937 106.580 18.822 -1.840 37.922 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -351.3001 -2.2222 -1.3028 -0.5178 0.0375 0.3693 Low frequencies --- 0.8974 66.0854 95.9889 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2454768 37.4786216 41.2698774 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 -- -351.3001 66.0854 95.9889 Red. masses -- 7.2497 7.5109 5.8558 Frc consts -- 0.5271 0.0193 0.0318 IR Inten -- 33.3801 3.0403 0.9190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 4 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 5 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 6 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 7 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.05 -0.07 -0.18 8 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 9 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 10 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 11 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 12 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 13 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 14 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 15 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 16 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 17 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.05 -0.03 18 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 19 1 0.39 -0.14 -0.48 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 4 5 6 A A A Frequencies -- 107.7529 158.3590 218.3363 Red. masses -- 4.9931 13.1371 5.5515 Frc consts -- 0.0342 0.1941 0.1559 IR Inten -- 3.9423 6.9561 38.8179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 0.05 -0.05 0.08 0.02 -0.01 0.06 2 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 0.03 0.05 0.09 3 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 0.05 0.10 -0.06 4 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 -0.09 0.09 0.07 5 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 -0.06 0.03 -0.03 6 6 0.14 0.07 -0.16 0.09 -0.05 0.04 0.03 -0.02 -0.10 7 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 0.17 0.13 -0.37 8 1 -0.11 0.09 0.08 0.01 -0.05 0.16 0.01 -0.05 0.16 9 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 0.03 0.06 0.21 10 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 0.18 0.13 -0.32 11 6 0.07 -0.10 0.12 0.07 -0.03 0.05 -0.18 0.11 0.22 12 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 -0.09 0.02 -0.07 13 1 0.24 0.12 -0.33 0.08 -0.04 0.04 0.08 -0.08 -0.25 14 1 0.06 -0.16 0.12 0.11 -0.06 0.00 -0.12 0.06 0.13 15 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 0.01 -0.13 -0.06 16 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 -0.04 -0.13 0.09 17 8 0.03 0.25 0.04 -0.47 -0.23 0.49 0.04 0.00 0.08 18 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 0.15 0.08 -0.22 19 1 0.11 -0.08 0.17 0.04 -0.01 0.13 -0.22 0.13 0.33 7 8 9 A A A Frequencies -- 239.2514 291.8457 304.0427 Red. masses -- 3.7018 10.5371 10.8942 Frc consts -- 0.1248 0.5288 0.5934 IR Inten -- 8.2457 42.1219 109.6130 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 -0.03 0.01 0.06 0.01 0.02 0.01 2 6 -0.12 0.00 0.18 0.00 0.00 0.01 0.04 0.02 -0.05 3 6 -0.09 0.00 0.13 0.05 -0.02 -0.06 -0.01 0.03 0.03 4 6 -0.08 -0.01 0.12 0.01 -0.02 0.06 -0.04 0.01 -0.02 5 6 -0.12 -0.01 0.19 0.03 0.00 0.01 0.01 0.03 -0.07 6 6 0.03 -0.01 -0.12 0.05 0.02 -0.06 -0.04 0.02 0.04 7 1 0.00 0.00 -0.17 0.11 -0.08 -0.44 0.03 0.15 0.34 8 1 0.13 -0.01 -0.33 -0.10 0.02 0.19 0.02 0.02 0.00 9 1 -0.22 0.00 0.38 -0.04 0.00 0.05 0.10 0.03 -0.16 10 6 0.00 0.00 -0.08 0.09 -0.06 -0.19 -0.05 0.12 0.18 11 6 0.03 -0.02 -0.14 -0.07 0.05 0.06 0.05 -0.07 0.01 12 1 -0.24 -0.01 0.42 0.07 0.00 -0.03 0.05 0.03 -0.16 13 1 0.10 0.00 -0.25 0.12 0.03 -0.18 -0.08 0.00 0.11 14 1 0.06 0.05 -0.14 0.05 0.10 -0.09 -0.14 -0.14 0.24 15 16 0.08 0.04 -0.04 0.08 0.16 0.30 0.25 0.13 -0.20 16 8 0.05 0.03 -0.01 -0.26 0.00 -0.39 -0.47 -0.19 0.20 17 8 0.02 -0.06 0.03 0.00 -0.31 -0.11 -0.01 -0.22 0.09 18 1 0.06 -0.04 -0.11 0.02 -0.23 0.03 -0.02 0.30 -0.02 19 1 0.06 -0.05 -0.28 -0.23 0.06 0.18 0.19 -0.07 -0.04 10 11 12 A A A Frequencies -- 348.0123 419.6366 436.5372 Red. masses -- 2.7383 2.6533 2.5805 Frc consts -- 0.1954 0.2753 0.2897 IR Inten -- 15.6285 4.4503 8.3304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 2 6 -0.03 -0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 -0.08 0.07 0.15 5 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 6 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.12 7 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 8 1 -0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 9 1 -0.04 -0.03 0.03 0.12 0.06 0.14 0.23 0.04 -0.29 10 6 0.03 0.24 0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 11 6 0.10 -0.21 0.11 0.13 -0.01 0.09 0.09 -0.02 -0.03 12 1 -0.05 0.01 0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 13 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 14 1 0.06 -0.48 0.10 0.04 -0.28 0.13 0.11 -0.08 -0.06 15 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 -0.01 16 8 0.05 0.04 -0.10 -0.01 0.00 -0.03 0.02 0.01 0.00 17 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 19 1 0.29 -0.14 0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 13 14 15 A A A Frequencies -- 448.2552 489.3848 558.2142 Red. masses -- 2.8239 4.8021 6.7803 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.5851 0.5191 1.3800 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 4 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 5 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 6 6 -0.07 0.02 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 7 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 8 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.04 9 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 10 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 11 6 -0.03 -0.03 -0.02 -0.08 -0.20 -0.04 0.12 0.08 0.09 12 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 13 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 14 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 15 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 17 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 19 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 16 17 18 A A A Frequencies -- 707.4255 712.6542 747.5566 Red. masses -- 1.4066 1.7501 1.1258 Frc consts -- 0.4147 0.5237 0.3707 IR Inten -- 21.3975 0.6044 7.5873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 2 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 -0.04 -0.01 0.09 -0.07 -0.01 0.17 0.03 0.00 -0.05 4 6 0.05 -0.01 -0.11 0.07 0.00 -0.14 -0.02 0.01 0.05 5 6 0.01 0.00 0.01 -0.02 0.00 0.03 -0.01 0.00 0.01 6 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 7 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 8 1 -0.09 0.01 0.14 0.05 0.01 -0.12 0.05 0.00 -0.09 9 1 0.05 -0.01 -0.12 0.23 -0.01 -0.50 0.04 0.01 -0.08 10 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 11 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 12 1 -0.17 0.00 0.37 -0.04 0.00 0.10 0.05 0.00 -0.10 13 1 -0.03 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 14 1 -0.41 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 19 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 19 20 21 A A A Frequencies -- 813.7966 822.3738 855.4709 Red. masses -- 1.2853 5.2321 2.8851 Frc consts -- 0.5015 2.0848 1.2440 IR Inten -- 51.7359 5.3853 28.4774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 5 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 7 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 8 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 9 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 10 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 11 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 12 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 13 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 14 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 16 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 18 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 19 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 22 23 24 A A A Frequencies -- 893.4341 897.8539 945.4836 Red. masses -- 4.4250 1.6046 1.5382 Frc consts -- 2.0811 0.7621 0.8102 IR Inten -- 84.2366 16.7747 6.3048 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 0.03 0.00 -0.07 0.03 0.02 -0.01 2 6 0.06 0.12 -0.03 0.04 -0.04 -0.11 0.02 0.10 0.03 3 6 -0.02 0.05 0.00 -0.04 -0.01 0.08 -0.03 -0.02 0.02 4 6 0.04 -0.06 -0.05 0.03 0.00 -0.06 -0.02 0.00 -0.01 5 6 0.06 -0.09 0.07 -0.04 0.00 0.07 0.03 -0.04 0.05 6 6 0.01 0.00 0.07 -0.04 0.00 0.06 0.04 -0.02 0.00 7 1 -0.03 0.09 -0.35 -0.10 -0.02 0.02 0.42 0.05 0.18 8 1 0.08 -0.06 0.08 -0.20 0.03 0.33 0.02 -0.06 0.18 9 1 -0.03 0.13 0.34 -0.31 -0.04 0.53 0.08 0.09 -0.02 10 6 -0.10 0.07 -0.04 0.02 0.01 0.00 -0.05 -0.11 -0.05 11 6 -0.06 -0.11 -0.02 0.00 0.03 0.00 -0.06 0.04 -0.06 12 1 0.25 -0.07 -0.10 0.22 0.00 -0.42 0.10 -0.04 -0.12 13 1 0.21 0.10 -0.26 0.16 0.01 -0.32 0.01 0.03 0.11 14 1 0.05 -0.10 -0.16 -0.08 -0.04 0.08 -0.17 -0.38 0.02 15 16 0.01 0.09 0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 16 8 0.10 -0.29 0.03 -0.02 0.05 -0.01 -0.01 0.02 0.00 17 8 -0.19 0.09 -0.06 0.04 -0.02 0.01 0.01 -0.01 0.00 18 1 0.14 0.12 -0.31 0.15 -0.07 -0.06 -0.46 0.40 -0.05 19 1 0.06 -0.17 -0.29 0.03 0.06 0.10 0.23 0.12 0.20 25 26 27 A A A Frequencies -- 955.6262 962.5838 985.6963 Red. masses -- 1.5446 1.5123 1.6818 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0115 1.4747 3.7761 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 7 1 0.30 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 8 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 9 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 10 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 11 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 12 1 -0.21 0.06 0.16 -0.23 -0.03 0.55 -0.13 -0.01 0.28 13 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 14 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 17 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 18 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 19 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 28 29 30 A A A Frequencies -- 1040.5759 1057.9745 1106.3689 Red. masses -- 1.3834 1.2667 1.7929 Frc consts -- 0.8826 0.8353 1.2930 IR Inten -- 122.4912 19.8551 4.0108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 -0.02 0.00 0.04 0.00 0.00 -0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.03 -0.01 5 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 -0.13 0.05 7 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 -0.05 0.00 -0.05 8 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 -0.07 0.29 -0.03 9 1 -0.07 -0.02 0.07 0.01 0.00 0.01 -0.53 -0.07 -0.28 10 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 0.02 0.01 11 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 0.01 -0.01 0.01 12 1 -0.04 0.01 0.01 -0.03 0.01 0.02 -0.49 -0.18 -0.27 13 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 0.04 -0.34 0.02 14 1 -0.08 0.02 0.10 -0.43 0.16 0.56 0.02 0.05 0.01 15 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 8 0.03 -0.06 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 17 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 -0.01 0.00 0.00 18 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 0.06 -0.02 -0.02 19 1 -0.06 0.04 0.11 -0.38 0.10 0.47 -0.05 -0.02 -0.02 31 32 33 A A A Frequencies -- 1166.9174 1178.5454 1194.4456 Red. masses -- 1.3700 11.5622 1.0587 Frc consts -- 1.0991 9.4620 0.8900 IR Inten -- 11.9761 266.6986 1.8187 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 -0.07 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 3 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 0.01 0.04 0.01 4 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 0.03 -0.03 0.01 5 6 0.01 -0.07 0.01 0.00 0.04 0.00 -0.01 -0.01 -0.01 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.18 0.01 0.07 -0.03 -0.01 -0.26 0.02 0.01 0.00 8 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 -0.36 0.48 -0.18 9 1 0.29 0.02 0.15 -0.11 -0.02 -0.06 0.24 0.08 0.12 10 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 0.05 0.06 -0.01 0.00 0.00 12 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 0.27 0.05 0.14 13 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 -0.14 -0.63 -0.08 14 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 -0.04 -0.01 15 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 16 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 17 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 18 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 -0.03 0.03 -0.01 19 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 0.03 0.01 0.01 34 35 36 A A A Frequencies -- 1271.4436 1301.9045 1322.5968 Red. masses -- 1.3234 1.1476 1.2030 Frc consts -- 1.2605 1.1461 1.2399 IR Inten -- 1.0048 27.1089 23.0170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 0.00 -0.03 -0.02 -0.01 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 5 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 7 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 8 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 9 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 10 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 11 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 12 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 13 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 14 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 19 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 37 38 39 A A A Frequencies -- 1359.6602 1382.1741 1448.0594 Red. masses -- 1.9046 1.9544 6.5201 Frc consts -- 2.0745 2.1998 8.0553 IR Inten -- 7.1994 14.5243 16.7946 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 5 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 7 1 -0.11 -0.08 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 8 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 9 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 10 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 11 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 12 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 13 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 14 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 19 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 40 41 42 A A A Frequencies -- 1572.7876 1651.1292 1658.8413 Red. masses -- 8.3368 9.6261 9.8551 Frc consts -- 12.1503 15.4618 15.9780 IR Inten -- 140.3963 98.4487 17.9481 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 2 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 3 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 4 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.07 -0.09 -0.02 5 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 6 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 7 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 8 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 9 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 10 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 0.18 -0.06 0.08 11 6 -0.15 -0.24 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 12 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 13 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 14 1 -0.22 0.06 0.05 0.19 -0.06 0.08 0.06 -0.02 0.03 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.09 0.07 0.04 19 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 43 44 45 A A A Frequencies -- 1734.2917 2707.7870 2709.9347 Red. masses -- 9.6140 1.0962 1.0939 Frc consts -- 17.0373 4.7356 4.7332 IR Inten -- 48.6441 34.7123 63.7336 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.02 -0.08 0.00 -0.16 0.52 -0.03 8 1 -0.02 0.27 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 9 1 0.04 0.18 0.02 0.00 0.01 0.00 0.01 -0.05 0.01 10 6 -0.02 0.01 -0.01 0.00 0.01 0.01 -0.03 -0.07 -0.04 11 6 0.01 0.02 0.01 -0.05 0.05 -0.05 -0.01 0.01 -0.01 12 1 -0.11 0.14 -0.05 -0.01 0.05 0.00 0.00 0.00 0.00 13 1 -0.09 0.25 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.01 0.59 -0.08 0.49 0.08 -0.01 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.01 0.01 -0.07 -0.06 -0.07 0.49 0.40 0.53 19 1 -0.01 0.02 0.00 0.03 -0.59 0.14 0.00 -0.09 0.02 46 47 48 A A A Frequencies -- 2743.8935 2746.8334 2756.4902 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.6045 50.2063 71.9184 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 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 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 8 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 9 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 13 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 14 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 19 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.2401 2765.5620 2776.0100 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7465 4.8424 4.7895 IR Inten -- 225.2032 209.4365 111.9137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.01 -0.02 0.00 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 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 6 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 7 1 -0.03 0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 8 1 0.13 0.13 0.07 0.22 0.21 0.11 0.08 0.08 0.04 9 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 10 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 11 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 12 1 0.01 -0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 13 1 0.19 -0.05 0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 14 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 19 1 -0.07 0.69 -0.19 0.02 -0.22 0.06 0.02 -0.17 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 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 -- 897.202662612.419673048.92955 X 0.99981 0.00227 0.01922 Y -0.00237 0.99998 0.00495 Z -0.01921 -0.00500 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.03315 0.02841 Rotational constants (GHZ): 2.01152 0.69083 0.59193 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.7 (Joules/Mol) 82.76810 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.08 138.11 155.03 227.84 314.14 (Kelvin) 344.23 419.90 437.45 500.71 603.76 628.08 644.94 704.11 803.14 1017.83 1025.35 1075.57 1170.87 1183.21 1230.83 1285.45 1291.81 1360.34 1374.93 1384.94 1418.20 1497.15 1522.19 1591.82 1678.93 1695.66 1718.54 1829.32 1873.15 1902.92 1956.25 1988.64 2083.43 2262.89 2375.60 2386.70 2495.26 3895.90 3898.99 3947.85 3952.08 3965.97 3972.80 3979.02 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142127 Thermal correction to Enthalpy= 0.143071 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128172 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.223 99.479 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.867 Vibration 1 0.597 1.970 4.267 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856808D-44 -44.067117 -101.468286 Total V=0 0.400172D+17 16.602246 38.228085 Vib (Bot) 0.104588D-57 -57.980518 -133.505076 Vib (Bot) 1 0.312247D+01 0.494498 1.138623 Vib (Bot) 2 0.213966D+01 0.330345 0.760647 Vib (Bot) 3 0.190165D+01 0.279131 0.642724 Vib (Bot) 4 0.127727D+01 0.106282 0.244724 Vib (Bot) 5 0.906589D+00 -0.042590 -0.098066 Vib (Bot) 6 0.819839D+00 -0.086271 -0.198647 Vib (Bot) 7 0.654594D+00 -0.184028 -0.423740 Vib (Bot) 8 0.624063D+00 -0.204771 -0.471503 Vib (Bot) 9 0.530835D+00 -0.275040 -0.633304 Vib (Bot) 10 0.418548D+00 -0.378255 -0.870963 Vib (Bot) 11 0.397095D+00 -0.401106 -0.923581 Vib (Bot) 12 0.383107D+00 -0.416679 -0.959440 Vib (Bot) 13 0.338987D+00 -0.469817 -1.081794 Vib (Bot) 14 0.278912D+00 -0.554533 -1.276859 Vib (V=0) 0.488478D+03 2.688845 6.191295 Vib (V=0) 1 0.366225D+01 0.563747 1.298077 Vib (V=0) 2 0.269731D+01 0.430930 0.992253 Vib (V=0) 3 0.246629D+01 0.392044 0.902714 Vib (V=0) 4 0.187165D+01 0.272224 0.626819 Vib (V=0) 5 0.153533D+01 0.186201 0.428744 Vib (V=0) 6 0.146028D+01 0.164436 0.378628 Vib (V=0) 7 0.132371D+01 0.121792 0.280436 Vib (V=0) 8 0.129966D+01 0.113830 0.262102 Vib (V=0) 9 0.122924D+01 0.089635 0.206393 Vib (V=0) 10 0.115206D+01 0.061475 0.141552 Vib (V=0) 11 0.113850D+01 0.056334 0.129713 Vib (V=0) 12 0.112990D+01 0.053039 0.122127 Vib (V=0) 13 0.110408D+01 0.043000 0.099012 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956945D+06 5.980887 13.771501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001468 0.000001784 -0.000000836 2 6 0.000001018 0.000000433 0.000002154 3 6 -0.000011843 0.000002578 0.000000244 4 6 -0.000008951 -0.000011979 -0.000007719 5 6 0.000002586 0.000001645 0.000002887 6 6 -0.000001184 -0.000002539 -0.000000622 7 1 -0.000001019 -0.000005020 0.000006153 8 1 0.000000034 0.000000032 -0.000000003 9 1 0.000000027 -0.000000008 -0.000000178 10 6 -0.000001297 -0.000002706 0.000011796 11 6 0.000006555 -0.000005237 -0.000011504 12 1 -0.000000002 -0.000000045 -0.000000031 13 1 0.000000086 -0.000000036 0.000000038 14 1 0.000000980 0.000000943 0.000002809 15 16 0.000006839 0.000000686 -0.000019735 16 8 0.000003871 0.000016549 0.000007509 17 8 0.000000695 -0.000000189 0.000000144 18 1 0.000000806 0.000000040 0.000002324 19 1 0.000002268 0.000003070 0.000004570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019735 RMS 0.000005488 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C8H8O2S1|SB6014|03-Nov-20 17|0||# opt=(calcall,ts,noeigen) freq pm6 geom=connectivity gfprint in tegral=grid=ultrafine pop=full||EX3_TS_EXO||0,1|C,-0.3638226702,-0.601 5635685,-0.003727414|C,0.7751527854,-1.0541849438,0.5723523043|C,1.771 1928069,-0.1380316743,1.1231811607|C,1.5016627281,1.2925132579,1.01948 67333|C,0.2707508172,1.7150706061,0.360547097|C,-0.624656241,0.8182707 372,-0.1166938753|H,3.2093119934,-1.6683910912,1.5818507016|H,-1.11432 52435,-1.2867164281,-0.3983979805|H,0.9804263053,-2.1201382812,0.66227 35649|C,2.9737333066,-0.6117412069,1.583027069|C,2.4467281753,2.215221 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01227814,-0.05180701,0.04189396||0.00000147,-0.00000178,0.00000084,-0. 00000102,-0.00000043,-0.00000215,0.00001184,-0.00000258,-0.00000024,0. 00000895,0.00001198,0.00000772,-0.00000259,-0.00000164,-0.00000289,0.0 0000118,0.00000254,0.00000062,0.00000102,0.00000502,-0.00000615,-0.000 00003,-0.00000003,0.,-0.00000003,0.,0.00000018,0.00000130,0.00000271,- 0.00001180,-0.00000655,0.00000524,0.00001150,0.,0.00000005,0.00000003, -0.00000009,0.00000004,-0.00000004,-0.00000098,-0.00000094,-0.00000281 ,-0.00000684,-0.00000069,0.00001974,-0.00000387,-0.00001655,-0.0000075 1,-0.00000069,0.00000019,-0.00000014,-0.00000081,-0.00000004,-0.000002 32,-0.00000227,-0.00000307,-0.00000457|||@ WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 0 hours 2 minutes 45.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 14:53:09 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_TS_EXO.chk" ---------- EX3_TS_EXO ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3638226702,-0.6015635685,-0.003727414 C,0,0.7751527854,-1.0541849438,0.5723523043 C,0,1.7711928069,-0.1380316743,1.1231811607 C,0,1.5016627281,1.2925132579,1.0194867333 C,0,0.2707508172,1.7150706061,0.360547097 C,0,-0.624656241,0.8182707372,-0.1166938753 H,0,3.2093119934,-1.6683910912,1.5818507016 H,0,-1.1143252435,-1.2867164281,-0.3983979805 H,0,0.9804263053,-2.1201382812,0.6622735649 C,0,2.9737333066,-0.6117412069,1.583027069 C,0,2.4467281753,2.2152215019,1.3851943664 H,0,0.0967579443,2.7885670371,0.2779166885 H,0,-1.5512852071,1.129827583,-0.593475176 H,0,3.2614550157,2.0099119874,2.0699654078 S,0,4.3595406373,0.2714859015,-0.0950250234 O,0,3.8630325666,1.6359684823,-0.0206910635 O,0,5.6161695866,-0.2471136845,0.341768175 H,0,3.5951381608,-0.0645163889,2.28431253 H,0,2.3616608923,3.2627747332,1.1206807344 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.078 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8241 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5299 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6459 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6101 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3782 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0019 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5124 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4922 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6137 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1566 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9062 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4902 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6895 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9982 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3091 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1831 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.939 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8778 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.8312 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 122.9905 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 111.6118 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 124.013 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 95.8421 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 122.1073 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 82.0859 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.3457 calculate D2E/DX2 analytically ! ! A27 A(16,11,19) 99.08 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.7377 calculate D2E/DX2 analytically ! ! A29 A(11,16,15) 121.9353 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1537 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9848 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8962 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0651 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.275 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6132 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7731 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3388 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5819 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.6027 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4619 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.5173 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.7971 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.1622 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1406 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2245 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.9255 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -158.8286 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -174.6554 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 28.4415 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6856 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.9527 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.0837 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.5546 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -22.5792 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 61.801 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 166.3663 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.2335 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -110.3863 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -5.821 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1698 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9466 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4958 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3878 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) -56.6724 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) 66.934 calculate D2E/DX2 analytically ! ! D37 D(19,11,16,15) 179.4505 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,11) -104.2652 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363823 -0.601564 -0.003727 2 6 0 0.775153 -1.054185 0.572352 3 6 0 1.771193 -0.138032 1.123181 4 6 0 1.501663 1.292513 1.019487 5 6 0 0.270751 1.715071 0.360547 6 6 0 -0.624656 0.818271 -0.116694 7 1 0 3.209312 -1.668391 1.581851 8 1 0 -1.114325 -1.286716 -0.398398 9 1 0 0.980426 -2.120138 0.662274 10 6 0 2.973733 -0.611741 1.583027 11 6 0 2.446728 2.215222 1.385194 12 1 0 0.096758 2.788567 0.277917 13 1 0 -1.551285 1.129828 -0.593475 14 1 0 3.261455 2.009912 2.069965 15 16 0 4.359541 0.271486 -0.095025 16 8 0 3.863033 1.635968 -0.020691 17 8 0 5.616170 -0.247114 0.341768 18 1 0 3.595138 -0.064516 2.284313 19 1 0 2.361661 3.262775 1.120681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354252 0.000000 3 C 2.458267 1.461111 0.000000 4 C 2.848601 2.496946 1.459403 0.000000 5 C 2.429439 2.822775 2.503383 1.458732 0.000000 6 C 1.448007 2.437281 2.862149 2.457040 1.354165 7 H 4.052095 2.705821 2.149550 3.463997 4.644840 8 H 1.090162 2.136950 3.458453 3.937793 3.391926 9 H 2.134627 1.089256 2.183230 3.470660 3.911969 10 C 3.695561 2.459873 1.371846 2.471994 3.770229 11 C 4.214567 3.760837 2.462275 1.370504 2.456610 12 H 3.432848 3.913266 3.476087 2.182169 1.090640 13 H 2.180730 3.397260 3.948827 3.456675 2.138337 14 H 4.925713 4.220573 2.780457 2.171413 3.457362 15 S 4.804239 3.879514 2.889857 3.232971 4.360010 16 O 4.782587 4.138070 2.971753 2.603075 3.613321 17 O 6.000442 4.913245 3.925093 4.445101 5.694209 18 H 4.604011 3.444208 2.163425 2.797133 4.233126 19 H 4.860624 4.631826 3.451687 2.152154 2.710184 6 7 8 9 10 6 C 0.000000 7 H 4.875229 0.000000 8 H 2.179473 4.770838 0.000000 9 H 3.437634 2.453086 2.491506 0.000000 10 C 4.228758 1.082593 4.592805 2.663892 0.000000 11 C 3.693310 3.962658 5.303383 4.633357 2.882463 12 H 2.135000 5.590413 4.304888 5.002398 4.641379 13 H 1.087672 5.935095 2.463468 4.306826 5.314698 14 H 4.615555 3.710915 6.008996 4.923617 2.681969 15 S 5.014146 2.810349 5.699407 4.208537 2.348704 16 O 4.562587 3.730185 5.784362 4.783743 2.900856 17 O 6.347688 3.057907 6.850415 5.010096 2.942133 18 H 4.934654 1.792966 5.556056 3.700447 1.085081 19 H 4.052750 5.024698 5.923508 5.576172 3.949718 11 12 13 14 15 11 C 0.000000 12 H 2.660291 0.000000 13 H 4.591005 2.495353 0.000000 14 H 1.083902 3.719281 5.570542 0.000000 15 S 3.102903 4.964484 5.993585 2.985817 0.000000 16 O 2.077972 3.949997 5.468007 2.207391 1.453911 17 O 4.146950 6.299471 7.358196 3.691275 1.427883 18 H 2.706375 4.940078 6.016128 2.112000 2.521598 19 H 1.083777 2.462704 4.774824 1.811197 3.797008 16 17 18 19 16 O 0.000000 17 O 2.598243 0.000000 18 H 2.876883 2.809162 0.000000 19 H 2.490652 4.849520 3.734484 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 -2.718538 -1.139852 -0.451040 2 6 0 -1.565262 -1.555330 0.124574 3 6 0 -0.584480 -0.606273 0.646305 4 6 0 -0.885527 0.815581 0.513783 5 6 0 -2.130773 1.197226 -0.143187 6 6 0 -3.010740 0.271277 -0.592674 7 1 0 0.889999 -2.095207 1.125420 8 1 0 -3.457482 -1.849350 -0.823903 9 1 0 -1.336398 -2.614433 0.235932 10 6 0 0.631811 -1.044039 1.105609 11 6 0 0.042583 1.766024 0.850758 12 1 0 -2.328464 2.264695 -0.247701 13 1 0 -3.947855 0.552463 -1.067835 14 1 0 0.867310 1.593239 1.532530 15 16 0 1.984051 -0.168736 -0.603690 16 8 0 1.459015 1.186182 -0.554756 17 8 0 3.255183 -0.650728 -0.166935 18 1 0 1.247253 -0.468391 1.789173 19 1 0 -0.067194 2.805444 0.564182 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115201 0.6908313 0.5919262 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.137293193840 -2.154007620165 -0.852341313591 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 -2.957916999047 -2.939146851239 0.235411097896 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 -1.104507571179 -1.145689486902 1.221339092748 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 -1.673403354891 1.541223817733 0.970909813769 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 -4.026577039829 2.262428923411 -0.270583942390 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 -5.689473528443 0.512638405949 -1.119992046674 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 1.681854095409 -3.959366918312 2.126735931691 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 -6.533694437403 -3.494765529372 -1.556951845334 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 -2.525426846582 -4.940562424757 0.445847458488 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 C10 Shell 10 SP 6 bf 28 - 31 1.193948841696 -1.972947446876 2.089298199269 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 C11 Shell 11 SP 6 bf 32 - 35 0.080469516447 3.337301209930 1.607698797149 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 H12 Shell 12 S 6 bf 36 - 36 -4.400160169742 4.279653511242 -0.468087319478 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 H13 Shell 13 S 6 bf 37 - 37 -7.460365371467 1.044003189665 -2.017916301608 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 H14 Shell 14 S 6 bf 38 - 38 1.638978370837 3.010786229389 2.896061860820 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 S15 Shell 15 SPD 6 bf 39 - 47 3.749312115286 -0.318864368314 -1.140808430472 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 O16 Shell 16 SP 6 bf 48 - 51 2.757138822693 2.241558853206 -1.048337133097 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 O17 Shell 17 SP 6 bf 52 - 55 6.151405000060 -1.229698205068 -0.315461474725 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 H18 Shell 18 S 6 bf 56 - 56 2.356967294668 -0.885130458197 3.381047045979 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 -0.126977387809 5.301521397208 1.066148730515 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 337.3157824668 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 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_TS_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.372775788293E-02 A.U. after 2 cycles NFock= 1 Conv=0.48D-09 -V/T= 0.9999 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=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.13D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.97D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.02D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16873 -1.10168 -1.08055 -1.01846 -0.99245 Alpha occ. eigenvalues -- -0.90570 -0.84891 -0.77590 -0.74766 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59377 -0.56139 -0.54489 Alpha occ. eigenvalues -- -0.54016 -0.53153 -0.51863 -0.51313 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44364 -0.43622 -0.42760 Alpha occ. eigenvalues -- -0.40142 -0.38041 -0.34387 -0.31285 Alpha virt. eigenvalues -- -0.03885 -0.01309 0.02284 0.03063 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13863 0.14010 0.15605 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18985 0.20314 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21235 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22267 0.23444 0.27924 0.28864 Alpha virt. eigenvalues -- 0.29454 0.29987 0.33108 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10168 -1.08055 -1.01846 -0.99245 1 1 C 1S 0.00816 0.29052 -0.16772 0.37551 -0.14891 2 1PX 0.00532 0.08268 -0.03727 0.01593 -0.09564 3 1PY 0.00230 0.06408 -0.03367 0.06207 0.10130 4 1PZ 0.00229 0.04144 -0.01937 0.00851 -0.04708 5 2 C 1S 0.02046 0.31364 -0.15209 0.15299 -0.36894 6 1PX 0.01011 -0.00939 0.02581 -0.16208 -0.04616 7 1PY 0.00879 0.11236 -0.04603 0.01497 -0.01342 8 1PZ 0.00328 -0.00476 0.01081 -0.07968 -0.02225 9 3 C 1S 0.06754 0.38700 -0.10575 -0.27094 -0.31979 10 1PX 0.02937 -0.04243 0.05032 -0.15110 -0.04399 11 1PY 0.00788 0.04432 0.00591 -0.07191 0.19087 12 1PZ -0.00165 -0.03436 0.01762 -0.06424 -0.00616 13 4 C 1S 0.04706 0.38669 -0.09357 -0.29621 0.27748 14 1PX 0.02076 -0.01406 0.05368 -0.17128 -0.05061 15 1PY -0.01161 -0.05885 0.02780 -0.02854 0.20611 16 1PZ 0.00198 -0.02347 0.01595 -0.07348 -0.03551 17 5 C 1S 0.01236 0.31342 -0.14617 0.12575 0.39191 18 1PX 0.00715 0.03506 0.00819 -0.14047 0.02509 19 1PY -0.00487 -0.10199 0.05329 -0.09074 0.00509 20 1PZ 0.00258 0.01686 0.00184 -0.06990 0.01299 21 6 C 1S 0.00693 0.28459 -0.16322 0.35599 0.19450 22 1PX 0.00476 0.10057 -0.04682 0.03779 0.05230 23 1PY -0.00079 -0.01981 0.01450 -0.06049 0.13277 24 1PZ 0.00206 0.05062 -0.02430 0.01930 0.02719 25 7 H 1S 0.03376 0.05444 -0.01880 -0.10070 -0.13834 26 8 H 1S 0.00148 0.08380 -0.05249 0.14490 -0.06085 27 9 H 1S 0.00778 0.09563 -0.04684 0.04018 -0.16973 28 10 C 1S 0.09255 0.17712 -0.02926 -0.29954 -0.30795 29 1PX 0.01509 -0.09348 0.01906 0.07321 0.10421 30 1PY 0.02792 0.04495 0.00933 -0.06393 0.01432 31 1PZ -0.02723 -0.03525 0.00455 0.01836 0.03989 32 11 C 1S 0.03905 0.20247 0.00430 -0.35193 0.29786 33 1PX 0.00704 -0.05694 0.03663 0.04904 -0.08987 34 1PY -0.02376 -0.08028 0.00039 0.08845 -0.01656 35 1PZ -0.00395 -0.02785 -0.00590 0.00472 -0.03657 36 12 H 1S 0.00349 0.09746 -0.04395 0.02714 0.18067 37 13 H 1S 0.00116 0.08090 -0.05032 0.13529 0.07826 38 14 H 1S 0.03052 0.07828 0.01721 -0.15474 0.09023 39 15 S 1S 0.62414 -0.03492 0.04111 0.03670 -0.00783 40 1PX 0.15310 -0.15545 -0.28736 0.00747 0.03911 41 1PY 0.12486 0.09511 0.32005 0.08973 0.01919 42 1PZ 0.11727 -0.01010 -0.05796 -0.04709 -0.01500 43 1D 0 -0.05503 0.00333 -0.01130 -0.01131 -0.00328 44 1D+1 0.02971 -0.01633 -0.02718 0.00321 0.00485 45 1D-1 -0.01119 0.00662 0.01356 0.00004 0.00207 46 1D+2 0.00549 -0.02475 -0.07264 -0.01773 0.00298 47 1D-2 -0.07476 0.00615 -0.00823 -0.01075 -0.00621 48 16 O 1S 0.40308 0.17184 0.59212 0.15135 0.03342 49 1PX 0.10529 -0.01917 0.04839 0.06493 -0.01661 50 1PY -0.21446 -0.04563 -0.17579 -0.05216 0.01444 51 1PZ 0.01648 0.01605 -0.00712 -0.04660 0.01548 52 17 O 1S 0.47642 -0.24380 -0.49721 -0.03434 0.04953 53 1PX -0.23622 0.07408 0.13665 0.01027 -0.00387 54 1PY 0.11696 -0.02565 -0.02510 0.01213 0.00986 55 1PZ -0.06841 0.03244 0.05111 -0.00948 -0.00914 56 18 H 1S 0.05523 0.06381 -0.00558 -0.13606 -0.09489 57 19 H 1S 0.00920 0.06774 0.00094 -0.12344 0.14050 6 7 8 9 10 O O O O O Eigenvalues -- -0.90570 -0.84891 -0.77590 -0.74766 -0.71678 1 1 C 1S 0.30813 0.26580 0.10555 0.14551 -0.19168 2 1PX 0.08564 -0.18386 -0.14766 -0.00137 0.05206 3 1PY -0.16065 0.08735 0.17030 -0.11658 0.12761 4 1PZ 0.04253 -0.09415 -0.07204 -0.00372 0.02522 5 2 C 1S 0.26838 -0.20908 -0.29714 -0.04884 0.12723 6 1PX -0.17804 -0.11900 -0.02561 -0.16431 0.19331 7 1PY -0.03354 -0.05231 0.20081 -0.04609 0.03847 8 1PZ -0.08744 -0.06516 -0.00809 -0.09065 0.09382 9 3 C 1S -0.15301 -0.16662 0.20036 -0.16257 0.13010 10 1PX -0.14893 0.23832 -0.02322 0.05166 -0.10681 11 1PY 0.04238 -0.03086 0.31802 0.09759 -0.10786 12 1PZ -0.06096 0.10570 0.00153 0.00068 -0.07649 13 4 C 1S 0.10524 -0.20149 0.22706 0.14006 -0.15573 14 1PX 0.14441 0.18323 0.10347 -0.08952 0.12488 15 1PY 0.13547 0.11260 -0.28264 0.08277 -0.05999 16 1PZ 0.06289 0.08340 0.06119 -0.03758 0.06828 17 5 C 1S -0.29641 -0.17201 -0.28258 0.08106 -0.10915 18 1PX 0.14325 -0.15731 0.06828 0.15550 -0.19418 19 1PY 0.05007 -0.02313 -0.18797 0.05882 -0.06541 20 1PZ 0.07048 -0.08482 0.03761 0.08286 -0.10087 21 6 C 1S -0.25346 0.30961 0.09798 -0.16786 0.18864 22 1PX -0.03502 -0.12677 -0.06209 0.05794 -0.07495 23 1PY -0.20858 -0.13704 -0.22853 -0.06917 0.10486 24 1PZ -0.01928 -0.06664 -0.03098 0.02955 -0.03900 25 7 H 1S -0.14470 0.15785 -0.17707 0.06743 -0.15040 26 8 H 1S 0.15550 0.17759 0.05641 0.11274 -0.16625 27 9 H 1S 0.11190 -0.08051 -0.25494 -0.02162 0.06547 28 10 C 1S -0.32730 0.32714 -0.16772 0.10093 -0.24091 29 1PX 0.03946 0.09168 -0.07842 0.16438 -0.11434 30 1PY 0.00042 0.01059 0.15467 0.00913 0.03071 31 1PZ 0.01142 0.05288 -0.03179 0.01546 -0.11704 32 11 C 1S 0.37818 0.26306 -0.15396 -0.11666 0.20953 33 1PX -0.01657 0.09875 -0.03082 -0.14316 0.11429 34 1PY 0.00053 0.04047 -0.18316 -0.06429 0.09305 35 1PZ -0.00079 0.05373 0.00332 -0.01976 0.09777 36 12 H 1S -0.12273 -0.06709 -0.24896 0.04947 -0.06185 37 13 H 1S -0.12193 0.19835 0.04971 -0.12436 0.15270 38 14 H 1S 0.16101 0.18876 -0.07481 -0.11680 0.17100 39 15 S 1S -0.03709 0.01423 0.00771 0.41377 0.31717 40 1PX 0.04399 -0.04529 0.00504 -0.07478 -0.00702 41 1PY 0.01870 -0.04690 0.01638 -0.03761 -0.00535 42 1PZ -0.01791 0.06680 -0.02189 0.00020 -0.04350 43 1D 0 -0.00343 0.01118 -0.00361 0.00862 -0.00014 44 1D+1 0.00512 -0.00718 0.00104 -0.00661 -0.00163 45 1D-1 0.00400 0.00233 0.00041 -0.00336 0.00608 46 1D+2 0.00528 0.00476 0.00185 -0.00833 0.00241 47 1D-2 -0.00601 0.00887 -0.00420 0.00764 0.00220 48 16 O 1S 0.05050 -0.04624 -0.03645 -0.41130 -0.30369 49 1PX -0.03117 -0.04676 0.00915 0.08624 0.05612 50 1PY 0.03596 0.02004 -0.03574 -0.24647 -0.16222 51 1PZ 0.03217 0.06662 -0.02034 -0.03944 0.01669 52 17 O 1S 0.06761 -0.04552 0.01005 -0.41200 -0.29660 53 1PX 0.00663 -0.01565 0.00529 -0.19163 -0.15656 54 1PY 0.00848 -0.01254 0.00730 0.05146 0.06845 55 1PZ -0.00958 0.02529 -0.01152 -0.04639 -0.07760 56 18 H 1S -0.12883 0.21032 -0.07594 0.10792 -0.17714 57 19 H 1S 0.17363 0.12870 -0.17566 -0.08357 0.13060 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61354 -0.59377 -0.56139 -0.54489 1 1 C 1S -0.03271 -0.03112 -0.18268 -0.00433 -0.02843 2 1PX 0.27512 0.12706 0.10992 0.00958 -0.16935 3 1PY 0.18989 -0.27658 0.12772 -0.00343 -0.10032 4 1PZ 0.14156 0.06502 0.05643 0.09739 -0.02907 5 2 C 1S -0.00750 0.07970 0.17719 0.00429 0.00149 6 1PX -0.12533 -0.20475 0.06602 -0.09702 0.06599 7 1PY 0.25008 -0.18303 -0.20867 -0.02395 -0.07534 8 1PZ -0.05736 -0.09878 0.03367 0.08265 0.11053 9 3 C 1S -0.10300 -0.02734 -0.21072 -0.00376 0.03523 10 1PX -0.15027 0.07584 -0.14924 -0.06069 -0.17283 11 1PY 0.07298 0.27017 0.03601 0.01858 0.08679 12 1PZ -0.06405 0.05657 -0.06079 0.23580 0.05435 13 4 C 1S -0.09592 -0.01552 0.21245 0.01729 0.06745 14 1PX -0.11843 0.18837 0.11584 -0.07684 -0.14057 15 1PY -0.14139 -0.20248 0.13186 0.00399 -0.14873 16 1PZ -0.05573 0.10833 0.04895 0.23942 0.02296 17 5 C 1S -0.00207 0.07565 -0.17456 -0.00564 0.01409 18 1PX -0.00473 -0.25138 0.03368 -0.08443 0.05764 19 1PY -0.27971 0.06204 -0.22371 -0.04700 0.00860 20 1PZ -0.00074 -0.12399 0.01621 0.08634 0.08622 21 6 C 1S -0.04181 -0.02306 0.19245 0.01166 -0.01734 22 1PX 0.32495 0.00220 -0.13985 0.00294 -0.14068 23 1PY -0.04227 0.31661 0.03663 0.02910 0.02757 24 1PZ 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0.00000 0.00000 0.85239 39 15 S 1S 0.00000 0.00000 0.00000 1.88044 40 1PX 0.00000 0.00000 0.00000 0.00000 0.80198 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.82774 42 1PZ 0.00000 0.81831 43 1D 0 0.00000 0.00000 0.07273 44 1D+1 0.00000 0.00000 0.00000 0.05381 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.04772 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.09634 47 1D-2 0.00000 0.20276 48 16 O 1S 0.00000 0.00000 1.88482 49 1PX 0.00000 0.00000 0.00000 1.62243 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50563 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.62598 52 17 O 1S 0.00000 1.87490 53 1PX 0.00000 0.00000 1.49490 54 1PY 0.00000 0.00000 0.00000 1.62564 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63782 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82140 57 19 H 1S 0.00000 0.85223 Gross orbital populations: 1 1 1 C 1S 1.10838 2 1PX 0.99898 3 1PY 1.00230 4 1PZ 0.94544 5 2 C 1S 1.11340 6 1PX 1.01336 7 1PY 1.07767 8 1PZ 1.05536 9 3 C 1S 1.08878 10 1PX 0.90551 11 1PY 0.92935 12 1PZ 0.87187 13 4 C 1S 1.08699 14 1PX 0.99500 15 1PY 0.97829 16 1PZ 1.08211 17 5 C 1S 1.10997 18 1PX 0.96137 19 1PY 1.05514 20 1PZ 0.94335 21 6 C 1S 1.10554 22 1PX 1.06685 23 1PY 0.98726 24 1PZ 1.06145 25 7 H 1S 0.82330 26 8 H 1S 0.85872 27 9 H 1S 0.83941 28 10 C 1S 1.12853 29 1PX 1.08291 30 1PY 1.17448 31 1PZ 1.15753 32 11 C 1S 1.13749 33 1PX 0.96667 34 1PY 1.06760 35 1PZ 0.91754 36 12 H 1S 0.85667 37 13 H 1S 0.84551 38 14 H 1S 0.85239 39 15 S 1S 1.88044 40 1PX 0.80198 41 1PY 0.82774 42 1PZ 0.81831 43 1D 0 0.07273 44 1D+1 0.05381 45 1D-1 0.04772 46 1D+2 0.09634 47 1D-2 0.20276 48 16 O 1S 1.88482 49 1PX 1.62243 50 1PY 1.50563 51 1PZ 1.62598 52 17 O 1S 1.87490 53 1PX 1.49490 54 1PY 1.62564 55 1PZ 1.63782 56 18 H 1S 0.82140 57 19 H 1S 0.85223 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055103 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259790 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795496 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142395 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069820 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221103 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 0.823301 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858722 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839412 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543446 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089297 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856669 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845511 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852388 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801811 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638854 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633257 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821396 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852230 Mulliken charges: 1 1 C -0.055103 2 C -0.259790 3 C 0.204504 4 C -0.142395 5 C -0.069820 6 C -0.221103 7 H 0.176699 8 H 0.141278 9 H 0.160588 10 C -0.543446 11 C -0.089297 12 H 0.143331 13 H 0.154489 14 H 0.147612 15 S 1.198189 16 O -0.638854 17 O -0.633257 18 H 0.178604 19 H 0.147770 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086175 2 C -0.099202 3 C 0.204504 4 C -0.142395 5 C 0.073511 6 C -0.066614 10 C -0.188144 11 C 0.206085 15 S 1.198189 16 O -0.638854 17 O -0.633257 APT charges: 1 1 C 0.118578 2 C -0.407807 3 C 0.488887 4 C -0.429810 5 C 0.039016 6 C -0.438873 7 H 0.227746 8 H 0.172907 9 H 0.183919 10 C -0.885661 11 C 0.038974 12 H 0.161273 13 H 0.201002 14 H 0.129438 15 S 1.399868 16 O -0.536149 17 O -0.835955 18 H 0.186860 19 H 0.185767 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291486 2 C -0.223887 3 C 0.488887 4 C -0.429810 5 C 0.200289 6 C -0.237871 10 C -0.471055 11 C 0.354179 15 S 1.399868 16 O -0.536149 17 O -0.835955 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8224 Y= 0.5563 Z= -0.3797 Tot= 2.9017 N-N= 3.373157824668D+02 E-N=-6.031483020280D+02 KE=-3.430468867070D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168731 -0.903651 2 O -1.101678 -1.079919 3 O -1.080547 -0.892973 4 O -1.018459 -1.014051 5 O -0.992451 -1.003340 6 O -0.905697 -0.908857 7 O -0.848912 -0.859785 8 O -0.775905 -0.777240 9 O -0.747659 -0.660511 10 O -0.716776 -0.679309 11 O -0.636864 -0.621377 12 O -0.613542 -0.578999 13 O -0.593770 -0.609628 14 O -0.561388 -0.453706 15 O -0.544885 -0.420902 16 O -0.540161 -0.425636 17 O -0.531529 -0.525539 18 O -0.518628 -0.427083 19 O -0.513130 -0.530829 20 O -0.496817 -0.469472 21 O -0.481657 -0.445785 22 O -0.457812 -0.442664 23 O -0.443642 -0.332465 24 O -0.436223 -0.436657 25 O -0.427602 -0.277494 26 O -0.401422 -0.384018 27 O -0.380409 -0.366198 28 O -0.343871 -0.288743 29 O -0.312848 -0.335516 30 V -0.038846 -0.289047 31 V -0.013094 -0.178057 32 V 0.022840 -0.163741 33 V 0.030632 -0.238799 34 V 0.040725 -0.195617 35 V 0.088657 -0.205983 36 V 0.100925 -0.068774 37 V 0.138629 -0.214494 38 V 0.140100 -0.210252 39 V 0.156047 -0.225807 40 V 0.165476 -0.197079 41 V 0.179576 -0.216174 42 V 0.185497 -0.207832 43 V 0.189855 -0.214361 44 V 0.203137 -0.217406 45 V 0.205690 -0.238996 46 V 0.209837 -0.244520 47 V 0.210876 -0.255959 48 V 0.212350 -0.238417 49 V 0.219685 -0.221981 50 V 0.221216 -0.212588 51 V 0.222674 -0.224491 52 V 0.234439 -0.256051 53 V 0.279240 -0.063823 54 V 0.288639 -0.119637 55 V 0.294537 -0.095707 56 V 0.299875 -0.102750 57 V 0.331084 -0.035807 Total kinetic energy from orbitals=-3.430468867070D+01 Exact polarizability: 159.979 -11.131 117.253 17.461 0.067 47.184 Approx polarizability: 127.267 -14.937 106.580 18.822 -1.840 37.922 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 --- -351.3001 -2.2223 -1.3029 -0.5178 0.0375 0.3693 Low frequencies --- 0.8973 66.0854 95.9889 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2454772 37.4786249 41.2698771 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 -- -351.3001 66.0854 95.9889 Red. masses -- 7.2497 7.5109 5.8558 Frc consts -- 0.5271 0.0193 0.0318 IR Inten -- 33.3801 3.0403 0.9190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 4 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 5 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 6 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 7 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.05 -0.07 -0.18 8 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 9 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 10 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 11 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 12 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 13 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 14 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 15 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 16 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 17 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.05 -0.03 18 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 19 1 0.39 -0.14 -0.48 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 4 5 6 A A A Frequencies -- 107.7529 158.3590 218.3363 Red. masses -- 4.9931 13.1371 5.5515 Frc consts -- 0.0342 0.1941 0.1559 IR Inten -- 3.9423 6.9561 38.8179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 0.05 -0.05 0.08 0.02 -0.01 0.06 2 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 0.03 0.05 0.09 3 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 0.05 0.10 -0.06 4 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 -0.09 0.09 0.07 5 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 -0.06 0.03 -0.03 6 6 0.14 0.07 -0.16 0.09 -0.05 0.04 0.03 -0.02 -0.10 7 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 0.17 0.13 -0.37 8 1 -0.11 0.09 0.08 0.01 -0.05 0.16 0.01 -0.05 0.16 9 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 0.03 0.06 0.21 10 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 0.18 0.13 -0.32 11 6 0.07 -0.10 0.12 0.07 -0.03 0.05 -0.18 0.11 0.22 12 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 -0.09 0.02 -0.07 13 1 0.24 0.12 -0.33 0.08 -0.04 0.04 0.08 -0.08 -0.25 14 1 0.06 -0.16 0.12 0.11 -0.06 0.00 -0.12 0.06 0.13 15 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 0.01 -0.13 -0.06 16 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 -0.04 -0.13 0.09 17 8 0.03 0.25 0.04 -0.47 -0.23 0.49 0.04 0.00 0.08 18 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 0.15 0.08 -0.22 19 1 0.11 -0.08 0.17 0.04 -0.01 0.13 -0.22 0.13 0.33 7 8 9 A A A Frequencies -- 239.2514 291.8457 304.0427 Red. masses -- 3.7018 10.5371 10.8942 Frc consts -- 0.1248 0.5288 0.5934 IR Inten -- 8.2457 42.1219 109.6130 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 -0.03 0.01 0.06 0.01 0.02 0.01 2 6 -0.12 0.00 0.18 0.00 0.00 0.01 0.04 0.02 -0.05 3 6 -0.09 0.00 0.13 0.05 -0.02 -0.06 -0.01 0.03 0.03 4 6 -0.08 -0.01 0.12 0.01 -0.02 0.06 -0.04 0.01 -0.02 5 6 -0.12 -0.01 0.19 0.03 0.00 0.01 0.01 0.03 -0.07 6 6 0.03 -0.01 -0.12 0.05 0.02 -0.06 -0.04 0.02 0.04 7 1 0.00 0.00 -0.17 0.11 -0.08 -0.44 0.03 0.15 0.34 8 1 0.13 -0.01 -0.33 -0.10 0.02 0.19 0.02 0.02 0.00 9 1 -0.22 0.00 0.38 -0.04 0.00 0.05 0.10 0.03 -0.16 10 6 0.00 0.00 -0.08 0.09 -0.06 -0.19 -0.05 0.12 0.18 11 6 0.03 -0.02 -0.14 -0.07 0.05 0.06 0.05 -0.07 0.01 12 1 -0.24 -0.01 0.42 0.07 0.00 -0.03 0.05 0.03 -0.16 13 1 0.10 0.00 -0.25 0.12 0.03 -0.18 -0.08 0.00 0.11 14 1 0.06 0.05 -0.14 0.05 0.10 -0.09 -0.14 -0.14 0.24 15 16 0.08 0.04 -0.04 0.08 0.16 0.30 0.25 0.13 -0.20 16 8 0.05 0.03 -0.01 -0.26 0.00 -0.39 -0.47 -0.19 0.20 17 8 0.02 -0.06 0.03 0.00 -0.31 -0.11 -0.01 -0.22 0.09 18 1 0.06 -0.04 -0.11 0.02 -0.23 0.03 -0.02 0.30 -0.02 19 1 0.06 -0.05 -0.28 -0.23 0.06 0.18 0.19 -0.07 -0.04 10 11 12 A A A Frequencies -- 348.0123 419.6366 436.5372 Red. masses -- 2.7383 2.6533 2.5805 Frc consts -- 0.1954 0.2753 0.2897 IR Inten -- 15.6285 4.4503 8.3304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 2 6 -0.03 -0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 -0.08 0.07 0.15 5 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 6 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.12 7 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 8 1 -0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 9 1 -0.04 -0.03 0.03 0.12 0.06 0.14 0.23 0.04 -0.29 10 6 0.03 0.24 0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 11 6 0.10 -0.21 0.11 0.13 -0.01 0.09 0.09 -0.02 -0.03 12 1 -0.05 0.01 0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 13 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 14 1 0.06 -0.48 0.10 0.04 -0.28 0.13 0.11 -0.08 -0.06 15 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 -0.01 16 8 0.05 0.04 -0.10 -0.01 0.00 -0.03 0.02 0.01 0.00 17 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 19 1 0.29 -0.14 0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 13 14 15 A A A Frequencies -- 448.2552 489.3848 558.2142 Red. masses -- 2.8239 4.8021 6.7803 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.5851 0.5191 1.3800 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 4 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 5 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 6 6 -0.07 0.02 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 7 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 8 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.04 9 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 10 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 11 6 -0.03 -0.03 -0.02 -0.08 -0.20 -0.04 0.12 0.08 0.09 12 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 13 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 14 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 15 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 17 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 19 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 16 17 18 A A A Frequencies -- 707.4255 712.6542 747.5566 Red. masses -- 1.4066 1.7501 1.1258 Frc consts -- 0.4147 0.5237 0.3707 IR Inten -- 21.3975 0.6044 7.5873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 2 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 -0.04 -0.01 0.09 -0.07 -0.01 0.17 0.03 0.00 -0.05 4 6 0.05 -0.01 -0.11 0.07 0.00 -0.14 -0.02 0.01 0.05 5 6 0.01 0.00 0.01 -0.02 0.00 0.03 -0.01 0.00 0.01 6 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 7 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 8 1 -0.09 0.01 0.14 0.05 0.01 -0.12 0.05 0.00 -0.09 9 1 0.05 -0.01 -0.12 0.23 -0.01 -0.50 0.04 0.01 -0.08 10 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 11 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 12 1 -0.17 0.00 0.37 -0.04 0.00 0.10 0.05 0.00 -0.10 13 1 -0.03 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 14 1 -0.41 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 19 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 19 20 21 A A A Frequencies -- 813.7966 822.3738 855.4709 Red. masses -- 1.2853 5.2321 2.8851 Frc consts -- 0.5015 2.0848 1.2440 IR Inten -- 51.7359 5.3853 28.4774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 5 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 7 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 8 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 9 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 10 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 11 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 12 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 13 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 14 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 16 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 18 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 19 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 22 23 24 A A A Frequencies -- 893.4341 897.8539 945.4836 Red. masses -- 4.4250 1.6046 1.5382 Frc consts -- 2.0811 0.7621 0.8102 IR Inten -- 84.2366 16.7747 6.3048 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 0.03 0.00 -0.07 0.03 0.02 -0.01 2 6 0.06 0.12 -0.03 0.04 -0.04 -0.11 0.02 0.10 0.03 3 6 -0.02 0.05 0.00 -0.04 -0.01 0.08 -0.03 -0.02 0.02 4 6 0.04 -0.06 -0.05 0.03 0.00 -0.06 -0.02 0.00 -0.01 5 6 0.06 -0.09 0.07 -0.04 0.00 0.07 0.03 -0.04 0.05 6 6 0.01 0.00 0.07 -0.04 0.00 0.06 0.04 -0.02 0.00 7 1 -0.03 0.09 -0.35 -0.10 -0.02 0.02 0.42 0.05 0.18 8 1 0.08 -0.06 0.08 -0.20 0.03 0.33 0.02 -0.06 0.18 9 1 -0.03 0.13 0.34 -0.31 -0.04 0.53 0.08 0.09 -0.02 10 6 -0.10 0.07 -0.04 0.02 0.01 0.00 -0.05 -0.11 -0.05 11 6 -0.06 -0.11 -0.02 0.00 0.03 0.00 -0.06 0.04 -0.06 12 1 0.25 -0.07 -0.10 0.22 0.00 -0.42 0.10 -0.04 -0.12 13 1 0.21 0.10 -0.26 0.16 0.01 -0.32 0.01 0.03 0.11 14 1 0.05 -0.10 -0.16 -0.08 -0.04 0.08 -0.17 -0.38 0.02 15 16 0.01 0.09 0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 16 8 0.10 -0.29 0.03 -0.02 0.05 -0.01 -0.01 0.02 0.00 17 8 -0.19 0.09 -0.06 0.04 -0.02 0.01 0.01 -0.01 0.00 18 1 0.14 0.12 -0.31 0.15 -0.07 -0.06 -0.46 0.40 -0.05 19 1 0.06 -0.17 -0.29 0.03 0.06 0.10 0.23 0.12 0.20 25 26 27 A A A Frequencies -- 955.6262 962.5838 985.6963 Red. masses -- 1.5446 1.5123 1.6818 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0115 1.4747 3.7761 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 7 1 0.30 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 8 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 9 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 10 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 11 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 12 1 -0.21 0.06 0.16 -0.23 -0.03 0.55 -0.13 -0.01 0.28 13 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 14 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 17 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 18 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 19 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 28 29 30 A A A Frequencies -- 1040.5759 1057.9745 1106.3689 Red. masses -- 1.3834 1.2667 1.7929 Frc consts -- 0.8826 0.8353 1.2930 IR Inten -- 122.4912 19.8551 4.0108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 -0.02 0.00 0.04 0.00 0.00 -0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.03 -0.01 5 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 -0.13 0.05 7 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 -0.05 0.00 -0.05 8 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 -0.07 0.29 -0.03 9 1 -0.07 -0.02 0.07 0.01 0.00 0.01 -0.53 -0.07 -0.28 10 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 0.02 0.01 11 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 0.01 -0.01 0.01 12 1 -0.04 0.01 0.01 -0.03 0.01 0.02 -0.49 -0.18 -0.27 13 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 0.04 -0.34 0.02 14 1 -0.08 0.02 0.10 -0.43 0.16 0.56 0.02 0.05 0.01 15 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 8 0.03 -0.06 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 17 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 -0.01 0.00 0.00 18 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 0.06 -0.02 -0.02 19 1 -0.06 0.04 0.11 -0.38 0.10 0.47 -0.05 -0.02 -0.02 31 32 33 A A A Frequencies -- 1166.9174 1178.5454 1194.4456 Red. masses -- 1.3700 11.5622 1.0587 Frc consts -- 1.0991 9.4620 0.8900 IR Inten -- 11.9761 266.6986 1.8187 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 -0.07 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 3 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 0.01 0.04 0.01 4 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 0.03 -0.03 0.01 5 6 0.01 -0.07 0.01 0.00 0.04 0.00 -0.01 -0.01 -0.01 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.18 0.01 0.07 -0.03 -0.01 -0.26 0.02 0.01 0.00 8 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 -0.36 0.48 -0.18 9 1 0.29 0.02 0.15 -0.11 -0.02 -0.06 0.24 0.08 0.12 10 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 0.05 0.06 -0.01 0.00 0.00 12 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 0.27 0.05 0.14 13 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 -0.14 -0.63 -0.08 14 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 -0.04 -0.01 15 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 16 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 17 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 18 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 -0.03 0.03 -0.01 19 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 0.03 0.01 0.01 34 35 36 A A A Frequencies -- 1271.4436 1301.9045 1322.5968 Red. masses -- 1.3234 1.1476 1.2030 Frc consts -- 1.2605 1.1461 1.2399 IR Inten -- 1.0048 27.1089 23.0170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 0.00 -0.03 -0.02 -0.01 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 5 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 7 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 8 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 9 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 10 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 11 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 12 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 13 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 14 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 19 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 37 38 39 A A A Frequencies -- 1359.6602 1382.1741 1448.0594 Red. masses -- 1.9046 1.9544 6.5201 Frc consts -- 2.0745 2.1998 8.0553 IR Inten -- 7.1994 14.5243 16.7946 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 5 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 7 1 -0.11 -0.08 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 8 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 9 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 10 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 11 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 12 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 13 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 14 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 19 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 40 41 42 A A A Frequencies -- 1572.7876 1651.1292 1658.8413 Red. masses -- 8.3368 9.6261 9.8551 Frc consts -- 12.1503 15.4618 15.9780 IR Inten -- 140.3963 98.4487 17.9481 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 2 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 3 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 4 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.07 -0.09 -0.02 5 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 6 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 7 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 8 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 9 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 10 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 0.18 -0.06 0.08 11 6 -0.15 -0.24 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 12 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 13 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 14 1 -0.22 0.06 0.05 0.19 -0.06 0.08 0.06 -0.02 0.03 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.09 0.07 0.04 19 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 43 44 45 A A A Frequencies -- 1734.2917 2707.7870 2709.9347 Red. masses -- 9.6140 1.0962 1.0939 Frc consts -- 17.0373 4.7356 4.7332 IR Inten -- 48.6441 34.7123 63.7336 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.02 -0.08 0.00 -0.16 0.52 -0.03 8 1 -0.02 0.27 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 9 1 0.04 0.18 0.02 0.00 0.01 0.00 0.01 -0.05 0.01 10 6 -0.02 0.01 -0.01 0.00 0.01 0.01 -0.03 -0.07 -0.04 11 6 0.01 0.02 0.01 -0.05 0.05 -0.05 -0.01 0.01 -0.01 12 1 -0.11 0.14 -0.05 -0.01 0.05 0.00 0.00 0.00 0.00 13 1 -0.09 0.25 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.01 0.59 -0.08 0.49 0.08 -0.01 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.01 0.01 -0.07 -0.06 -0.07 0.49 0.40 0.53 19 1 -0.01 0.02 0.00 0.03 -0.59 0.14 0.00 -0.09 0.02 46 47 48 A A A Frequencies -- 2743.8935 2746.8334 2756.4902 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.6045 50.2063 71.9184 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 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 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 8 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 9 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 13 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 14 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 19 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.2401 2765.5620 2776.0100 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7465 4.8424 4.7895 IR Inten -- 225.2032 209.4365 111.9137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.01 -0.02 0.00 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 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 6 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 7 1 -0.03 0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 8 1 0.13 0.13 0.07 0.22 0.21 0.11 0.08 0.08 0.04 9 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 10 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 11 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 12 1 0.01 -0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 13 1 0.19 -0.05 0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 14 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 19 1 -0.07 0.69 -0.19 0.02 -0.22 0.06 0.02 -0.17 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 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 -- 897.202662612.419673048.92955 X 0.99981 0.00227 0.01922 Y -0.00237 0.99998 0.00495 Z -0.01921 -0.00500 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.03315 0.02841 Rotational constants (GHZ): 2.01152 0.69083 0.59193 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.7 (Joules/Mol) 82.76810 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.08 138.11 155.03 227.84 314.14 (Kelvin) 344.23 419.90 437.45 500.71 603.76 628.08 644.94 704.11 803.14 1017.83 1025.35 1075.57 1170.87 1183.21 1230.83 1285.45 1291.81 1360.34 1374.93 1384.94 1418.20 1497.15 1522.19 1591.82 1678.93 1695.66 1718.54 1829.32 1873.15 1902.92 1956.25 1988.64 2083.43 2262.89 2375.60 2386.70 2495.26 3895.90 3898.99 3947.85 3952.08 3965.97 3972.80 3979.02 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142127 Thermal correction to Enthalpy= 0.143071 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128172 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.223 99.479 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.867 Vibration 1 0.597 1.970 4.267 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856808D-44 -44.067117 -101.468286 Total V=0 0.400172D+17 16.602246 38.228085 Vib (Bot) 0.104588D-57 -57.980518 -133.505075 Vib (Bot) 1 0.312247D+01 0.494498 1.138623 Vib (Bot) 2 0.213966D+01 0.330345 0.760648 Vib (Bot) 3 0.190165D+01 0.279131 0.642724 Vib (Bot) 4 0.127727D+01 0.106282 0.244724 Vib (Bot) 5 0.906589D+00 -0.042590 -0.098066 Vib (Bot) 6 0.819839D+00 -0.086271 -0.198647 Vib (Bot) 7 0.654594D+00 -0.184028 -0.423740 Vib (Bot) 8 0.624063D+00 -0.204771 -0.471503 Vib (Bot) 9 0.530835D+00 -0.275040 -0.633304 Vib (Bot) 10 0.418548D+00 -0.378255 -0.870963 Vib (Bot) 11 0.397095D+00 -0.401106 -0.923581 Vib (Bot) 12 0.383107D+00 -0.416679 -0.959440 Vib (Bot) 13 0.338987D+00 -0.469817 -1.081794 Vib (Bot) 14 0.278912D+00 -0.554533 -1.276859 Vib (V=0) 0.488478D+03 2.688845 6.191295 Vib (V=0) 1 0.366225D+01 0.563748 1.298077 Vib (V=0) 2 0.269731D+01 0.430930 0.992253 Vib (V=0) 3 0.246629D+01 0.392044 0.902714 Vib (V=0) 4 0.187165D+01 0.272224 0.626819 Vib (V=0) 5 0.153533D+01 0.186201 0.428744 Vib (V=0) 6 0.146028D+01 0.164436 0.378628 Vib (V=0) 7 0.132371D+01 0.121792 0.280436 Vib (V=0) 8 0.129966D+01 0.113830 0.262102 Vib (V=0) 9 0.122924D+01 0.089635 0.206393 Vib (V=0) 10 0.115206D+01 0.061475 0.141552 Vib (V=0) 11 0.113850D+01 0.056334 0.129713 Vib (V=0) 12 0.112990D+01 0.053039 0.122127 Vib (V=0) 13 0.110408D+01 0.043000 0.099012 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956945D+06 5.980887 13.771501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001468 0.000001783 -0.000000835 2 6 0.000001017 0.000000432 0.000002153 3 6 -0.000011841 0.000002577 0.000000245 4 6 -0.000008950 -0.000011977 -0.000007719 5 6 0.000002585 0.000001644 0.000002888 6 6 -0.000001184 -0.000002538 -0.000000622 7 1 -0.000001019 -0.000005020 0.000006153 8 1 0.000000034 0.000000032 -0.000000003 9 1 0.000000028 -0.000000008 -0.000000178 10 6 -0.000001299 -0.000002706 0.000011796 11 6 0.000006553 -0.000005238 -0.000011504 12 1 -0.000000002 -0.000000045 -0.000000031 13 1 0.000000086 -0.000000036 0.000000038 14 1 0.000000981 0.000000943 0.000002809 15 16 0.000006841 0.000000685 -0.000019734 16 8 0.000003870 0.000016549 0.000007507 17 8 0.000000695 -0.000000187 0.000000144 18 1 0.000000805 0.000000040 0.000002324 19 1 0.000002268 0.000003070 0.000004570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019734 RMS 0.000005488 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056427 RMS 0.000012808 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04900 0.00557 0.00716 0.00865 0.01095 Eigenvalues --- 0.01712 0.01972 0.02250 0.02277 0.02338 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04259 Eigenvalues --- 0.04716 0.06361 0.07158 0.08029 0.08479 Eigenvalues --- 0.10303 0.10761 0.10943 0.11130 0.11243 Eigenvalues --- 0.11385 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20327 0.24763 0.26096 0.26240 0.26410 Eigenvalues --- 0.26902 0.27406 0.27554 0.27992 0.28044 Eigenvalues --- 0.31137 0.40349 0.41658 0.43532 0.45664 Eigenvalues --- 0.49731 0.64047 0.64532 0.67274 0.71106 Eigenvalues --- 0.97030 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 R18 1 -0.74624 0.32288 0.27509 -0.21034 0.16755 D28 A28 R7 R6 R9 1 -0.16645 -0.15385 0.12877 -0.11353 0.11269 Angle between quadratic step and forces= 76.85 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035352 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00001 0.00001 2.55917 R2 2.73634 0.00000 0.00000 -0.00001 -0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R5 2.05840 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75787 0.00000 0.00000 -0.00002 -0.00002 2.75785 R7 2.59241 0.00001 0.00000 -0.00001 -0.00001 2.59240 R8 2.75660 0.00000 0.00000 -0.00004 -0.00004 2.75657 R9 2.58988 0.00002 0.00000 0.00005 0.00005 2.58993 R10 2.55900 0.00000 0.00000 0.00001 0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R14 2.05051 0.00000 0.00000 -0.00002 -0.00002 2.05049 R15 2.04828 0.00000 0.00000 0.00003 0.00003 2.04830 R16 3.92680 0.00001 0.00000 -0.00078 -0.00078 3.92602 R17 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R18 2.74749 0.00000 0.00000 0.00003 0.00003 2.74753 R19 2.69831 0.00000 0.00000 -0.00003 -0.00003 2.69828 A1 2.10878 0.00000 0.00000 0.00001 0.00001 2.10878 A2 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12250 0.00000 0.00000 -0.00001 -0.00001 2.12249 A5 2.11845 0.00000 0.00000 0.00001 0.00001 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10299 0.00000 0.00000 0.00004 0.00004 2.10303 A9 2.12256 0.00001 0.00000 -0.00004 -0.00004 2.12252 A10 2.06222 0.00000 0.00000 0.00003 0.00003 2.06225 A11 2.11021 0.00002 0.00000 -0.00005 -0.00005 2.11016 A12 2.10295 -0.00002 0.00000 0.00004 0.00004 2.10299 A13 2.12388 0.00000 0.00000 -0.00002 -0.00002 2.12387 A14 2.04200 0.00000 0.00000 0.00001 0.00001 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12636 0.00000 0.00000 0.00003 0.00003 2.12638 A20 2.14659 0.00000 0.00000 0.00005 0.00005 2.14664 A21 1.94799 0.00000 0.00000 -0.00002 -0.00002 1.94797 A22 2.16443 0.00000 0.00000 -0.00006 -0.00006 2.16438 A23 1.67276 0.00006 0.00000 0.00029 0.00029 1.67305 A24 2.13117 0.00000 0.00000 0.00004 0.00004 2.13122 A25 1.43267 0.00000 0.00000 0.00022 0.00022 1.43289 A26 1.97826 0.00000 0.00000 -0.00003 -0.00003 1.97823 A27 1.72927 -0.00004 0.00000 -0.00025 -0.00025 1.72903 A28 2.24690 0.00000 0.00000 0.00007 0.00007 2.24697 A29 2.12817 0.00005 0.00000 0.00006 0.00006 2.12823 D1 0.02014 0.00000 0.00000 -0.00001 -0.00001 0.02013 D2 3.14133 -0.00001 0.00000 0.00001 0.00001 3.14134 D3 -3.12233 0.00000 0.00000 -0.00001 -0.00001 -3.12234 D4 -0.00114 0.00000 0.00000 0.00001 0.00001 -0.00113 D5 -0.00480 0.00000 0.00000 -0.00004 -0.00004 -0.00484 D6 3.13484 0.00000 0.00000 -0.00003 -0.00003 3.13481 D7 3.13763 0.00000 0.00000 -0.00004 -0.00004 3.13759 D8 -0.00591 0.00000 0.00000 -0.00003 -0.00003 -0.00595 D9 -0.01016 0.00000 0.00000 0.00011 0.00011 -0.01004 D10 -3.02994 -0.00001 0.00000 0.00011 0.00011 -3.02983 D11 -3.13220 0.00000 0.00000 0.00009 0.00009 -3.13211 D12 0.13120 -0.00001 0.00000 0.00009 0.00009 0.13130 D13 -0.01391 0.00001 0.00000 -0.00016 -0.00016 -0.01407 D14 -3.02225 0.00000 0.00000 -0.00024 -0.00024 -3.02249 D15 3.00442 0.00001 0.00000 -0.00015 -0.00015 3.00427 D16 -0.00392 0.00001 0.00000 -0.00023 -0.00023 -0.00415 D17 -0.03361 0.00000 0.00000 0.00002 0.00002 -0.03359 D18 -2.77208 0.00001 0.00000 -0.00017 -0.00017 -2.77225 D19 -3.04831 -0.00001 0.00000 0.00002 0.00002 -3.04830 D20 0.49640 0.00000 0.00000 -0.00017 -0.00017 0.49622 D21 0.02942 -0.00001 0.00000 0.00011 0.00011 0.02953 D22 -3.12331 -0.00001 0.00000 0.00010 0.00010 -3.12322 D23 3.03833 0.00000 0.00000 0.00019 0.00019 3.03852 D24 -0.11440 0.00001 0.00000 0.00017 0.00017 -0.11423 D25 -0.39408 0.00000 0.00000 -0.00020 -0.00020 -0.39428 D26 1.07863 0.00004 0.00000 0.00026 0.00026 1.07889 D27 2.90364 0.00003 0.00000 0.00016 0.00016 2.90380 D28 2.88387 -0.00001 0.00000 -0.00028 -0.00028 2.88359 D29 -1.92660 0.00003 0.00000 0.00017 0.00017 -1.92643 D30 -0.10160 0.00002 0.00000 0.00008 0.00008 -0.10151 D31 -0.02042 0.00000 0.00000 -0.00001 -0.00001 -0.02043 D32 3.12321 0.00000 0.00000 -0.00002 -0.00002 3.12319 D33 3.13279 0.00000 0.00000 0.00001 0.00001 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -0.98912 0.00001 0.00000 0.00067 0.00067 -0.98845 D36 1.16822 0.00000 0.00000 0.00059 0.00059 1.16881 D37 3.13200 0.00000 0.00000 0.00061 0.00061 3.13261 D38 -1.81977 0.00000 0.00000 -0.00065 -0.00065 -1.82042 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001618 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-2.342451D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,16) 2.078 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0838 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8241 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5299 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6459 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6101 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3782 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0019 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5124 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4922 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6137 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1566 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9062 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4902 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6895 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9982 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3091 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1831 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.939 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8778 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8312 -DE/DX = 0.0 ! ! A20 A(3,10,18) 122.9905 -DE/DX = 0.0 ! ! A21 A(7,10,18) 111.6118 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.013 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.8421 -DE/DX = 0.0001 ! ! A24 A(4,11,19) 122.1073 -DE/DX = 0.0 ! ! A25 A(14,11,16) 82.0859 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3457 -DE/DX = 0.0 ! ! A27 A(16,11,19) 99.08 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7377 -DE/DX = 0.0 ! ! A29 A(11,16,15) 121.9353 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 1.1537 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9848 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8962 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0651 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.275 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6132 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7731 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3388 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5819 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.6027 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4619 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5173 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7971 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1622 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1406 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2245 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9255 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -158.8286 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6554 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 28.4415 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6856 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9527 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0837 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5546 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5792 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 61.801 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 166.3663 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2335 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -110.3863 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -5.821 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1698 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9466 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4958 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3878 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) -56.6724 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 66.934 -DE/DX = 0.0 ! ! D37 D(19,11,16,15) 179.4505 -DE/DX = 0.0 ! ! 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