Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11564. 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 24-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\p roduct_exo_TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.22822 -1.27532 1.59431 C -0.3511 -2.05874 0.58168 H -0.27754 -3.13999 0.60717 H 0.75251 -1.76179 2.4175 C 0.25695 0.1088 1.46346 H 0.78744 0.7204 2.19291 C -0.84926 -1.40078 -0.54786 H -1.12653 -1.96022 -1.44398 C -0.7962 0.78894 0.67964 C -1.41172 -0.02997 -0.39828 C -1.1656 2.05019 0.9484 C -2.40918 0.39057 -1.18754 H -2.86152 1.36963 -1.10451 H -2.84369 -0.21165 -1.97258 H -1.93268 2.57889 0.40318 H -0.71672 2.64529 1.72983 S 1.62303 0.15246 -0.43145 O 1.84208 1.54732 -0.63715 O 0.81262 -0.81259 -1.20401 Add virtual bond connecting atoms O19 and C7 Dist= 3.55D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4053 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.084 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.3989 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0898 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4785 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0922 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.4892 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.8811 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4871 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.3414 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.3397 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.0794 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.0799 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0817 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4269 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4782 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.5685 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.7097 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.34 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7392 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 117.8029 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 120.816 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.3767 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 119.5406 calculate D2E/DX2 analytically ! ! A9 A(6,5,9) 116.3225 calculate D2E/DX2 analytically ! ! A10 A(2,7,8) 120.7954 calculate D2E/DX2 analytically ! ! A11 A(2,7,10) 119.1 calculate D2E/DX2 analytically ! ! A12 A(2,7,19) 96.5521 calculate D2E/DX2 analytically ! ! A13 A(8,7,10) 117.2589 calculate D2E/DX2 analytically ! ! A14 A(8,7,19) 95.6384 calculate D2E/DX2 analytically ! ! A15 A(10,7,19) 94.6395 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 115.1995 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 121.4965 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 123.2997 calculate D2E/DX2 analytically ! ! A19 A(7,10,9) 115.0477 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 120.729 calculate D2E/DX2 analytically ! ! A21 A(9,10,12) 124.2192 calculate D2E/DX2 analytically ! ! A22 A(9,11,15) 123.7113 calculate D2E/DX2 analytically ! ! A23 A(9,11,16) 123.2725 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 113.0138 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 123.3851 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 123.5346 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 113.0802 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.3199 calculate D2E/DX2 analytically ! ! A29 A(7,19,17) 120.4119 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.3511 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,7) -171.2413 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 172.5814 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 1.6912 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -174.055 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 28.5826 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -1.1779 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,9) -158.5402 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,8) 167.7886 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,10) -31.8292 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,19) 67.2099 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,8) -3.0943 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,10) 157.2878 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,19) -103.673 calculate D2E/DX2 analytically ! ! D15 D(1,5,9,10) -27.4798 calculate D2E/DX2 analytically ! ! D16 D(1,5,9,11) 151.7918 calculate D2E/DX2 analytically ! ! D17 D(6,5,9,10) 174.2652 calculate D2E/DX2 analytically ! ! D18 D(6,5,9,11) -6.4632 calculate D2E/DX2 analytically ! ! D19 D(2,7,10,9) 30.8543 calculate D2E/DX2 analytically ! ! D20 D(2,7,10,12) -148.4382 calculate D2E/DX2 analytically ! ! D21 D(8,7,10,9) -168.077 calculate D2E/DX2 analytically ! ! D22 D(8,7,10,12) 12.6304 calculate D2E/DX2 analytically ! ! D23 D(19,7,10,9) -69.2936 calculate D2E/DX2 analytically ! ! D24 D(19,7,10,12) 111.4139 calculate D2E/DX2 analytically ! ! D25 D(2,7,19,17) -64.5676 calculate D2E/DX2 analytically ! ! D26 D(8,7,19,17) 173.4819 calculate D2E/DX2 analytically ! ! D27 D(10,7,19,17) 55.463 calculate D2E/DX2 analytically ! ! D28 D(5,9,10,7) -1.4988 calculate D2E/DX2 analytically ! ! D29 D(5,9,10,12) 177.7658 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,7) 179.2443 calculate D2E/DX2 analytically ! ! D31 D(11,9,10,12) -1.4912 calculate D2E/DX2 analytically ! ! D32 D(5,9,11,15) -179.6754 calculate D2E/DX2 analytically ! ! D33 D(5,9,11,16) 0.9343 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,15) -0.4639 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,16) -179.8541 calculate D2E/DX2 analytically ! ! D36 D(7,10,12,13) 178.8525 calculate D2E/DX2 analytically ! ! D37 D(7,10,12,14) -1.2277 calculate D2E/DX2 analytically ! ! D38 D(9,10,12,13) -0.3724 calculate D2E/DX2 analytically ! ! D39 D(9,10,12,14) 179.5474 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,7) -104.4477 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 0.228222 -1.275315 1.594312 2 6 0 -0.351100 -2.058743 0.581676 3 1 0 -0.277541 -3.139985 0.607169 4 1 0 0.752508 -1.761786 2.417497 5 6 0 0.256946 0.108799 1.463461 6 1 0 0.787435 0.720398 2.192912 7 6 0 -0.849264 -1.400776 -0.547857 8 1 0 -1.126534 -1.960218 -1.443983 9 6 0 -0.796204 0.788941 0.679642 10 6 0 -1.411719 -0.029972 -0.398277 11 6 0 -1.165596 2.050188 0.948396 12 6 0 -2.409179 0.390566 -1.187536 13 1 0 -2.861517 1.369634 -1.104514 14 1 0 -2.843690 -0.211647 -1.972584 15 1 0 -1.932678 2.578890 0.403180 16 1 0 -0.716720 2.645285 1.729834 17 16 0 1.623028 0.152463 -0.431447 18 8 0 1.842083 1.547323 -0.637149 19 8 0 0.812622 -0.812586 -1.204009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405278 0.000000 3 H 2.169618 1.084041 0.000000 4 H 1.090488 2.162492 2.497543 0.000000 5 C 1.390582 2.417748 3.401986 2.157511 0.000000 6 H 2.157293 3.408221 4.307123 2.492568 1.089757 7 C 2.401167 1.398904 2.164671 3.389591 2.747347 8 H 3.396423 2.171244 2.513934 4.298977 3.827281 9 C 2.479359 2.883924 3.963675 3.453239 1.478543 10 C 2.865431 2.490207 3.459691 3.951157 2.503951 11 C 3.663183 4.204902 5.276644 4.513150 2.461282 12 C 4.179680 3.655806 4.497737 5.255963 3.770332 13 H 4.881179 4.571564 5.472061 5.938984 4.231904 14 H 4.826052 4.018583 4.670697 5.882889 4.639292 15 H 4.576372 4.903151 5.957065 5.487182 3.466987 16 H 4.035144 4.855906 5.909535 4.696146 2.729971 17 S 2.843894 3.132576 3.940952 3.540994 2.336400 18 O 3.943507 4.393097 5.292635 4.633383 2.999095 19 O 2.895901 2.468973 3.144139 3.744316 2.876304 6 7 8 9 10 6 H 0.000000 7 C 3.832751 0.000000 8 H 4.906729 1.092198 0.000000 9 C 2.191483 2.510862 3.489524 0.000000 10 C 3.480459 1.489239 2.213748 1.487073 0.000000 11 C 2.670485 3.774651 4.669942 1.341426 2.490215 12 C 4.664178 2.459965 2.690191 2.499349 1.339667 13 H 4.960784 3.469035 3.770056 2.790329 2.135318 14 H 5.604028 2.724263 2.507099 3.496810 2.135881 15 H 3.749153 4.232729 4.966425 2.138205 2.778469 16 H 2.486386 4.645003 5.608183 2.134299 3.488392 17 S 2.812121 2.922042 3.612304 2.737208 3.040407 18 O 3.131347 3.992820 4.665459 3.044608 3.623830 19 O 3.726895 1.881055 2.266048 2.949805 2.491863 11 12 13 14 15 11 C 0.000000 12 C 2.977087 0.000000 13 H 2.748407 1.081701 0.000000 14 H 4.057588 1.080630 1.803971 0.000000 15 H 1.079445 2.747033 2.144337 3.776413 0.000000 16 H 1.079942 4.056997 3.776370 5.137505 1.800826 17 S 3.644414 4.109386 4.695281 4.739119 4.384883 18 O 3.436999 4.440072 4.730101 5.180138 4.049103 19 O 4.091658 3.439164 4.274492 3.784237 4.649929 16 17 18 19 16 H 0.000000 17 S 4.044715 0.000000 18 O 3.654532 1.426861 0.000000 19 O 4.785728 1.478151 2.636340 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 -0.228221 1.275315 1.594312 2 6 0 0.351101 2.058743 0.581676 3 1 0 0.277543 3.139985 0.607169 4 1 0 -0.752507 1.761786 2.417497 5 6 0 -0.256946 -0.108799 1.463461 6 1 0 -0.787436 -0.720398 2.192912 7 6 0 0.849265 1.400776 -0.547857 8 1 0 1.126535 1.960217 -1.443983 9 6 0 0.796203 -0.788941 0.679642 10 6 0 1.411719 0.029971 -0.398277 11 6 0 1.165595 -2.050189 0.948396 12 6 0 2.409179 -0.390567 -1.187536 13 1 0 2.861516 -1.369636 -1.104514 14 1 0 2.843690 0.211645 -1.972584 15 1 0 1.932676 -2.578891 0.403180 16 1 0 0.716718 -2.645285 1.729834 17 16 0 -1.623028 -0.152462 -0.431447 18 8 0 -1.842084 -1.547322 -0.637149 19 8 0 -0.812622 0.812587 -1.204009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2930417 1.1034559 0.9385595 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.431275953122 2.409996398752 3.012813114796 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 0.663484831831 3.890460126016 1.099208402495 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 H3 Shell 3 S 6 bf 9 - 9 0.524479657177 5.933711470344 1.147383190801 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 H4 Shell 4 S 6 bf 10 - 10 -1.422032373045 3.329293937343 4.568407321495 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 C5 Shell 5 SP 6 bf 11 - 14 -0.485557969843 -0.205599966329 2.765540560581 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 H6 Shell 6 S 6 bf 15 - 15 -1.488037569443 -1.361353995648 4.144003177941 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 C7 Shell 7 SP 6 bf 16 - 19 1.604877636971 2.647082143288 -1.035299625562 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 H8 Shell 8 S 6 bf 20 - 20 2.128842617527 3.704274005374 -2.728732346120 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 C9 Shell 9 SP 6 bf 21 - 24 1.504606358479 -1.490883236840 1.284337312829 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 C10 Shell 10 SP 6 bf 25 - 28 2.667762040412 0.056637382418 -0.752634390605 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 29 - 32 2.202654686099 -3.874295059296 1.792208769947 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 C12 Shell 12 SP 6 bf 33 - 36 4.552687806099 -0.738065363803 -2.244117748520 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 H13 Shell 13 S 6 bf 37 - 37 5.407481668088 -2.588236247093 -2.087228905516 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 5.373795260588 0.399951801662 -3.727643469690 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 H15 Shell 15 S 6 bf 39 - 39 3.652229005705 -4.873397889412 0.761899846679 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 1.354401323543 -4.998864917789 3.268912579777 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 S17 Shell 17 SPD 6 bf 41 - 49 -3.067078872961 -0.288111464761 -0.815316606433 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 O18 Shell 18 SP 6 bf 50 - 53 -3.481034366106 -2.924014617397 -1.204037051419 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 O19 Shell 19 SP 6 bf 54 - 57 -1.535632414434 1.535565958166 -2.275247207107 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 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 349.6524319194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.948004437407E-02 A.U. after 22 cycles NFock= 21 Conv=0.37D-08 -V/T= 1.0003 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 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= 57 RMS=1.40D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.48D-04 Max=4.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.05D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.20D-06 Max=9.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.53D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.71D-07 Max=6.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.77D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=2.98D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.86D-09 Max=6.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.16810 -1.10746 -1.06987 -1.01384 -0.98946 Alpha occ. eigenvalues -- -0.89822 -0.84821 -0.77282 -0.75060 -0.71619 Alpha occ. eigenvalues -- -0.63350 -0.60766 -0.60208 -0.58729 -0.54818 Alpha occ. eigenvalues -- -0.53975 -0.52410 -0.51810 -0.51014 -0.49088 Alpha occ. eigenvalues -- -0.47249 -0.45415 -0.44459 -0.43336 -0.42608 Alpha occ. eigenvalues -- -0.40256 -0.36788 -0.35177 -0.30623 Alpha virt. eigenvalues -- -0.02968 -0.01705 0.02092 0.02893 0.04528 Alpha virt. eigenvalues -- 0.08352 0.10046 0.13355 0.13922 0.15251 Alpha virt. eigenvalues -- 0.16697 0.17234 0.18851 0.19610 0.20841 Alpha virt. eigenvalues -- 0.20969 0.21170 0.21472 0.22042 0.22301 Alpha virt. eigenvalues -- 0.22750 0.22928 0.23968 0.27081 0.28107 Alpha virt. eigenvalues -- 0.28646 0.29391 0.32272 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16810 -1.10746 -1.06987 -1.01384 -0.98946 1 1 C 1S 0.09608 -0.28159 -0.16194 0.39845 -0.11194 2 1PX 0.00470 -0.03975 -0.03163 0.01894 0.02773 3 1PY -0.03156 0.04102 0.03286 0.00885 0.12148 4 1PZ -0.03765 0.08871 0.03399 -0.06561 -0.04785 5 2 C 1S 0.07777 -0.28598 -0.14826 0.34032 0.18321 6 1PX -0.00830 0.00637 -0.01411 -0.04983 0.05808 7 1PY -0.04400 0.11437 0.05531 -0.06661 -0.01134 8 1PZ -0.00494 0.02037 -0.00455 0.05696 -0.11497 9 3 H 1S 0.01808 -0.08186 -0.04312 0.12624 0.07555 10 4 H 1S 0.02521 -0.08237 -0.04955 0.15502 -0.04920 11 5 C 1S 0.13379 -0.24895 -0.18578 0.16837 -0.33779 12 1PX 0.00099 -0.06081 -0.05406 -0.04126 -0.05149 13 1PY 0.01121 -0.07193 -0.01187 0.16797 0.05819 14 1PZ -0.05483 0.05019 0.02316 0.03367 0.00481 15 6 H 1S 0.04414 -0.06821 -0.06652 0.05030 -0.15924 16 7 C 1S 0.08663 -0.31079 -0.16063 0.07242 0.37732 17 1PX -0.02467 0.03210 -0.04490 -0.08513 0.04126 18 1PY -0.03340 0.05285 0.02657 0.11548 -0.01303 19 1PZ 0.02664 -0.07912 -0.05478 0.10642 -0.00124 20 8 H 1S 0.02105 -0.09832 -0.05175 0.00613 0.17551 21 9 C 1S 0.12097 -0.26053 -0.25521 -0.25903 -0.36150 22 1PX -0.03379 0.00661 -0.01067 -0.11245 0.06269 23 1PY 0.02931 -0.07185 -0.01748 0.10960 0.12772 24 1PZ -0.01265 0.01893 0.00749 0.07836 -0.13346 25 10 C 1S 0.09687 -0.29804 -0.24780 -0.34303 0.25326 26 1PX -0.03881 0.04957 -0.00319 -0.10392 0.07757 27 1PY 0.00388 -0.03582 0.01008 0.12759 0.14083 28 1PZ 0.01836 -0.03444 -0.02805 0.05625 -0.15018 29 11 C 1S 0.04125 -0.10226 -0.14703 -0.27873 -0.36352 30 1PX -0.01384 0.01406 0.01627 -0.00171 0.06085 31 1PY 0.02743 -0.06428 -0.07043 -0.08382 -0.10836 32 1PZ -0.00745 0.01533 0.01759 0.04885 -0.00818 33 12 C 1S 0.02811 -0.12981 -0.14817 -0.37079 0.26926 34 1PX -0.01910 0.05891 0.05083 0.08667 -0.06038 35 1PY 0.00516 -0.02754 -0.01825 -0.01110 0.07841 36 1PZ 0.01254 -0.04597 -0.04792 -0.07839 0.02049 37 13 H 1S 0.00936 -0.04278 -0.05617 -0.15725 0.07332 38 14 H 1S 0.00810 -0.04425 -0.04953 -0.13097 0.12808 39 15 H 1S 0.01209 -0.03605 -0.05486 -0.12868 -0.11723 40 16 H 1S 0.01429 -0.03156 -0.04973 -0.08978 -0.15596 41 17 S 1S 0.60930 0.08834 0.12527 -0.00239 -0.01630 42 1PX 0.10658 -0.13494 0.13758 -0.02177 -0.02936 43 1PY -0.13976 -0.27302 0.30215 -0.03153 -0.03681 44 1PZ -0.12692 -0.01722 -0.14687 0.05223 -0.03772 45 1D 0 -0.04044 -0.02060 0.00985 -0.00163 -0.00910 46 1D+1 -0.01867 0.00908 -0.03476 0.00881 -0.00163 47 1D-1 -0.01292 0.02203 -0.04680 0.01021 0.00753 48 1D+2 -0.06299 -0.04283 0.01724 -0.00403 -0.00806 49 1D-2 0.05406 -0.00112 0.03050 -0.00275 0.00362 50 18 O 1S 0.48334 0.42466 -0.32930 0.05318 0.09660 51 1PX 0.06420 0.01015 -0.00265 -0.00303 -0.00563 52 1PY 0.26199 0.15014 -0.07144 0.01162 0.02002 53 1PZ 0.02364 0.02141 -0.03884 0.01050 -0.00842 54 19 O 1S 0.36529 -0.28275 0.60226 -0.10509 0.01791 55 1PX -0.08617 -0.02297 -0.13020 0.02373 0.06432 56 1PY -0.16011 0.01384 -0.12424 0.03932 0.02721 57 1PZ 0.11239 -0.08449 0.09231 0.01025 0.00273 6 7 8 9 10 O O O O O Eigenvalues -- -0.89822 -0.84821 -0.77282 -0.75060 -0.71619 1 1 C 1S 0.30370 0.25422 -0.02706 -0.15286 0.21528 2 1PX -0.07090 0.01417 -0.07818 0.00354 -0.10906 3 1PY -0.13094 0.25491 -0.19014 -0.02319 -0.01842 4 1PZ 0.09254 -0.02463 0.09746 -0.07152 0.14182 5 2 C 1S -0.23141 0.32999 -0.11443 0.10327 -0.23999 6 1PX -0.09276 -0.09533 0.05815 0.05936 -0.02204 7 1PY -0.02845 0.07888 0.00733 0.05296 -0.13293 8 1PZ 0.20347 0.15970 -0.16863 -0.10474 0.07557 9 3 H 1S -0.11389 0.19960 -0.05206 0.07413 -0.18931 10 4 H 1S 0.16133 0.16588 0.00403 -0.10983 0.19298 11 5 C 1S 0.26045 -0.26806 0.27398 0.06399 -0.13569 12 1PX -0.06790 -0.04420 -0.11258 -0.06779 -0.12462 13 1PY 0.15746 0.09725 -0.04721 -0.10415 0.22401 14 1PZ 0.07166 0.05851 0.16759 -0.05225 0.08988 15 6 H 1S 0.11237 -0.11563 0.23973 0.06420 -0.06516 16 7 C 1S -0.34116 -0.17857 0.24127 0.06243 0.13480 17 1PX 0.05882 -0.05697 0.01010 0.04288 0.13576 18 1PY -0.11965 0.14255 0.11941 0.12541 -0.20425 19 1PZ -0.05505 0.06893 -0.17427 0.06612 -0.11657 20 8 H 1S -0.15308 -0.07607 0.23622 0.03859 0.07523 21 9 C 1S -0.14351 -0.12229 -0.21039 -0.05518 -0.20650 22 1PX -0.04553 0.14241 -0.13203 -0.09417 0.13514 23 1PY 0.15385 -0.24349 -0.14984 -0.03823 -0.07085 24 1PZ -0.01949 -0.00007 0.22297 0.06578 -0.10492 25 10 C 1S 0.11121 -0.15055 -0.23209 -0.11376 0.18810 26 1PX 0.16392 0.17392 0.09771 0.05412 -0.05033 27 1PY -0.10416 -0.13456 0.17274 0.03254 0.17760 28 1PZ -0.11496 -0.08278 -0.21397 -0.05286 -0.06621 29 11 C 1S -0.30834 0.33046 0.18473 0.01632 0.24623 30 1PX 0.01970 0.05620 -0.03353 -0.02824 0.09718 31 1PY -0.03343 -0.06437 -0.12974 -0.03423 -0.20118 32 1PZ -0.00017 -0.01871 0.10420 0.03084 0.00229 33 12 C 1S 0.37992 0.24767 0.17145 0.11014 -0.22384 34 1PX -0.01510 0.06257 0.10581 0.07250 -0.16315 35 1PY 0.00598 -0.06764 0.04527 -0.00448 0.12244 36 1PZ 0.01181 -0.02047 -0.14007 -0.06452 0.09092 37 13 H 1S 0.16320 0.16957 0.08262 0.06973 -0.19888 38 14 H 1S 0.16802 0.11593 0.18009 0.09561 -0.14784 39 15 H 1S -0.11938 0.20422 0.08633 0.00085 0.20725 40 16 H 1S -0.13598 0.15169 0.18052 0.03807 0.16251 41 17 S 1S 0.05308 -0.00715 -0.11500 0.48285 0.15384 42 1PX 0.00607 -0.04616 -0.00369 0.00113 -0.01945 43 1PY 0.02764 0.02035 -0.02671 0.06147 0.01330 44 1PZ 0.02561 -0.06839 0.04144 0.06960 -0.00949 45 1D 0 0.00821 -0.00229 -0.00049 0.00762 0.00100 46 1D+1 0.00007 -0.00774 0.00519 0.00234 -0.00392 47 1D-1 -0.00482 -0.00611 0.00586 -0.00692 0.00468 48 1D+2 0.00280 -0.01223 -0.00313 0.00999 0.00408 49 1D-2 0.00000 0.00718 -0.00128 -0.00468 0.00206 50 18 O 1S -0.06070 0.04039 0.11871 -0.46218 -0.13870 51 1PX -0.00108 -0.01631 -0.00931 0.04044 0.00287 52 1PY 0.00473 0.00390 -0.05066 0.21991 0.08933 53 1PZ 0.00566 -0.01894 0.01137 0.05348 0.00125 54 19 O 1S -0.05157 0.05091 0.17119 -0.45104 -0.14422 55 1PX -0.07667 -0.08487 0.11631 -0.17733 -0.01031 56 1PY -0.04870 -0.00126 0.10441 -0.16108 -0.08096 57 1PZ -0.00826 -0.02022 -0.04235 0.15747 0.04024 11 12 13 14 15 O O O O O Eigenvalues -- -0.63350 -0.60766 -0.60208 -0.58729 -0.54818 1 1 C 1S 0.02458 -0.02747 -0.15737 -0.07661 0.01354 2 1PX -0.13274 0.18657 0.04769 -0.09538 0.14408 3 1PY 0.19900 0.16369 -0.20228 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1.12137 30 1PX 1.09691 31 1PY 1.03553 32 1PZ 1.10699 33 12 C 1S 1.12362 34 1PX 1.02623 35 1PY 1.12356 36 1PZ 1.04450 37 13 H 1S 0.83861 38 14 H 1S 0.84369 39 15 H 1S 0.84131 40 16 H 1S 0.83899 41 17 S 1S 1.88272 42 1PX 0.82466 43 1PY 0.78854 44 1PZ 0.87099 45 1D 0 0.06591 46 1D+1 0.02719 47 1D-1 0.09133 48 1D+2 0.12802 49 1D-2 0.15336 50 18 O 1S 1.87514 51 1PX 1.60498 52 1PY 1.44119 53 1PZ 1.68860 54 19 O 1S 1.88981 55 1PX 1.51140 56 1PY 1.55097 57 1PZ 1.65491 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.001304 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349626 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.832614 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.863980 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.354180 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832437 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.863068 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857634 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.926794 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.027344 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360800 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.317910 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838608 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843688 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841309 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838990 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.832713 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.609916 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.607086 Mulliken charges: 1 1 C -0.001304 2 C -0.349626 3 H 0.167386 4 H 0.136020 5 C -0.354180 6 H 0.167563 7 C 0.136932 8 H 0.142366 9 C 0.073206 10 C -0.027344 11 C -0.360800 12 C -0.317910 13 H 0.161392 14 H 0.156312 15 H 0.158691 16 H 0.161010 17 S 1.167287 18 O -0.609916 19 O -0.607086 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.134716 2 C -0.182239 5 C -0.186617 7 C 0.279298 9 C 0.073206 10 C -0.027344 11 C -0.041098 12 C -0.000206 17 S 1.167287 18 O -0.609916 19 O -0.607086 APT charges: 1 1 C -0.001304 2 C -0.349626 3 H 0.167386 4 H 0.136020 5 C -0.354180 6 H 0.167563 7 C 0.136932 8 H 0.142366 9 C 0.073206 10 C -0.027344 11 C -0.360800 12 C -0.317910 13 H 0.161392 14 H 0.156312 15 H 0.158691 16 H 0.161010 17 S 1.167287 18 O -0.609916 19 O -0.607086 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.134716 2 C -0.182239 5 C -0.186617 7 C 0.279298 9 C 0.073206 10 C -0.027344 11 C -0.041098 12 C -0.000206 17 S 1.167287 18 O -0.609916 19 O -0.607086 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5531 Y= 1.1017 Z= 1.3902 Tot= 1.8580 N-N= 3.496524319194D+02 E-N=-6.276375951501D+02 KE=-3.453719512477D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168100 -0.925942 2 O -1.107461 -1.027723 3 O -1.069865 -0.929908 4 O -1.013835 -1.021505 5 O -0.989463 -1.002802 6 O -0.898223 -0.908173 7 O -0.848214 -0.862963 8 O -0.772816 -0.768957 9 O -0.750604 -0.642369 10 O -0.716186 -0.720895 11 O -0.633501 -0.628971 12 O -0.607657 -0.579670 13 O -0.602081 -0.596084 14 O -0.587288 -0.506241 15 O -0.548179 -0.409390 16 O -0.539753 -0.466574 17 O -0.524100 -0.507147 18 O -0.518097 -0.436938 19 O -0.510137 -0.528569 20 O -0.490885 -0.484357 21 O -0.472485 -0.376165 22 O -0.454149 -0.431006 23 O -0.444593 -0.399443 24 O -0.433355 -0.385286 25 O -0.426080 -0.356204 26 O -0.402563 -0.386380 27 O -0.367884 -0.361291 28 O -0.351772 -0.282425 29 O -0.306228 -0.335221 30 V -0.029679 -0.282598 31 V -0.017047 -0.174514 32 V 0.020917 -0.146844 33 V 0.028928 -0.241676 34 V 0.045281 -0.245829 35 V 0.083524 -0.203009 36 V 0.100465 -0.079279 37 V 0.133551 -0.221163 38 V 0.139220 -0.225300 39 V 0.152512 -0.238576 40 V 0.166966 -0.179661 41 V 0.172337 -0.215752 42 V 0.188514 -0.250368 43 V 0.196097 -0.210635 44 V 0.208410 -0.226146 45 V 0.209689 -0.218180 46 V 0.211704 -0.219073 47 V 0.214720 -0.222326 48 V 0.220422 -0.247661 49 V 0.223013 -0.240404 50 V 0.227498 -0.244322 51 V 0.229275 -0.232271 52 V 0.239681 -0.253693 53 V 0.270807 -0.068244 54 V 0.281075 -0.126433 55 V 0.286459 -0.108378 56 V 0.293914 -0.108683 57 V 0.322718 -0.044754 Total kinetic energy from orbitals=-3.453719512477D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.005 17.554 124.057 -15.841 -5.863 76.448 Calling FoFJK, ICntrl= 100147 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 0.000013341 0.000011571 0.000002186 2 6 -0.000017250 -0.000008802 -0.000003239 3 1 0.000003752 0.000012818 -0.000000415 4 1 -0.000002902 0.000001327 0.000000453 5 6 0.002037619 0.000056086 -0.002830146 6 1 -0.000005616 -0.000005934 -0.000007819 7 6 0.002349967 0.000823034 -0.000937955 8 1 0.000001976 0.000001875 0.000011393 9 6 0.000004835 -0.000012013 0.000013713 10 6 -0.000000073 0.000006591 -0.000000498 11 6 -0.000003131 0.000011160 -0.000006515 12 6 -0.000010209 -0.000002466 0.000006895 13 1 0.000002817 -0.000001886 -0.000000251 14 1 0.000000170 -0.000000150 -0.000002298 15 1 0.000000739 0.000001538 -0.000001368 16 1 0.000001769 0.000001976 0.000003326 17 16 -0.002040127 -0.000071421 0.002846290 18 8 0.000003033 0.000013060 -0.000001990 19 8 -0.002340711 -0.000838364 0.000908237 ------------------------------------------------------------------- Cartesian Forces: Max 0.002846290 RMS 0.000822082 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009644646 RMS 0.001539783 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09262 0.00221 0.01086 0.01198 0.01373 Eigenvalues --- 0.01688 0.01830 0.01921 0.01952 0.02070 Eigenvalues --- 0.02578 0.03014 0.04259 0.04434 0.04780 Eigenvalues --- 0.05716 0.07182 0.07886 0.08384 0.08529 Eigenvalues --- 0.08599 0.10133 0.10330 0.10662 0.10775 Eigenvalues --- 0.10848 0.14028 0.14706 0.15137 0.16114 Eigenvalues --- 0.18561 0.22224 0.25773 0.26280 0.26510 Eigenvalues --- 0.26828 0.26936 0.27427 0.27923 0.28077 Eigenvalues --- 0.28358 0.36650 0.36988 0.39128 0.44589 Eigenvalues --- 0.50146 0.52933 0.62587 0.75593 0.76603 Eigenvalues --- 0.79902 Eigenvectors required to have negative eigenvalues: R10 R19 D15 R1 D6 1 -0.74650 0.26214 -0.18513 -0.17947 0.17850 R5 R3 D8 D10 D16 1 0.17666 0.17038 0.15843 -0.14174 -0.13497 RFO step: Lambda0=5.020112597D-04 Lambda=-4.02083470D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01068835 RMS(Int)= 0.00009333 Iteration 2 RMS(Cart)= 0.00014879 RMS(Int)= 0.00004216 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65559 -0.00049 0.00000 0.00864 0.00865 2.66424 R2 2.06072 0.00000 0.00000 -0.00010 -0.00010 2.06062 R3 2.62782 0.00009 0.00000 -0.00606 -0.00607 2.62175 R4 2.04854 -0.00001 0.00000 0.00076 0.00076 2.04930 R5 2.64355 -0.00063 0.00000 -0.01128 -0.01127 2.63228 R6 2.05934 -0.00001 0.00000 0.00128 0.00128 2.06062 R7 2.79404 -0.00021 0.00000 0.00173 0.00172 2.79576 R8 2.06395 -0.00001 0.00000 -0.00108 -0.00108 2.06287 R9 2.81425 -0.00040 0.00000 -0.00286 -0.00285 2.81140 R10 3.55468 -0.00546 0.00000 0.06658 0.06658 3.62126 R11 2.81016 -0.00067 0.00000 -0.00022 -0.00023 2.80993 R12 2.53493 0.00001 0.00000 -0.00011 -0.00011 2.53481 R13 2.53160 0.00000 0.00000 0.00061 0.00061 2.53221 R14 2.03986 0.00000 0.00000 0.00029 0.00029 2.04015 R15 2.04080 0.00000 0.00000 0.00018 0.00018 2.04097 R16 2.04412 0.00000 0.00000 -0.00025 -0.00025 2.04387 R17 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 R18 2.69638 0.00001 0.00000 -0.00095 -0.00095 2.69543 R19 2.79330 0.00033 0.00000 -0.01254 -0.01254 2.78076 A1 2.08686 0.00007 0.00000 -0.00326 -0.00326 2.08361 A2 2.08933 -0.00016 0.00000 0.00005 0.00003 2.08936 A3 2.10033 0.00001 0.00000 0.00268 0.00268 2.10301 A4 2.10730 0.00025 0.00000 -0.00554 -0.00555 2.10175 A5 2.05605 -0.00101 0.00000 0.00259 0.00259 2.05864 A6 2.10864 0.00063 0.00000 0.00250 0.00250 2.11113 A7 2.10097 -0.00032 0.00000 0.00110 0.00112 2.10210 A8 2.08638 0.00048 0.00000 0.00140 0.00135 2.08773 A9 2.03021 -0.00027 0.00000 -0.00124 -0.00122 2.02900 A10 2.10828 -0.00041 0.00000 0.00363 0.00346 2.11174 A11 2.07869 0.00154 0.00000 0.00726 0.00705 2.08574 A12 1.68515 -0.00253 0.00000 -0.01188 -0.01182 1.67334 A13 2.04655 -0.00072 0.00000 -0.00039 -0.00058 2.04597 A14 1.66921 0.00337 0.00000 -0.00103 -0.00104 1.66817 A15 1.65177 -0.00205 0.00000 -0.01863 -0.01859 1.63319 A16 2.01061 -0.00035 0.00000 0.00062 0.00059 2.01120 A17 2.12051 0.00018 0.00000 -0.00151 -0.00149 2.11902 A18 2.15199 0.00017 0.00000 0.00085 0.00087 2.15285 A19 2.00796 -0.00065 0.00000 0.00228 0.00227 2.01023 A20 2.10712 0.00031 0.00000 -0.00053 -0.00053 2.10659 A21 2.16803 0.00035 0.00000 -0.00174 -0.00174 2.16629 A22 2.15917 0.00000 0.00000 -0.00032 -0.00032 2.15885 A23 2.15151 0.00000 0.00000 0.00040 0.00040 2.15191 A24 1.97246 0.00000 0.00000 -0.00008 -0.00008 1.97239 A25 2.15348 0.00000 0.00000 0.00050 0.00050 2.15398 A26 2.15609 0.00000 0.00000 -0.00044 -0.00044 2.15565 A27 1.97362 0.00000 0.00000 -0.00006 -0.00006 1.97356 A28 2.27451 0.00000 0.00000 0.00655 0.00655 2.28107 A29 2.10158 -0.00964 0.00000 -0.00482 -0.00482 2.09676 D1 -0.00613 -0.00064 0.00000 -0.00485 -0.00485 -0.01097 D2 -2.98872 0.00022 0.00000 -0.00193 -0.00193 -2.99065 D3 3.01211 -0.00138 0.00000 -0.00958 -0.00956 3.00255 D4 0.02952 -0.00052 0.00000 -0.00666 -0.00664 0.02287 D5 -3.03783 0.00033 0.00000 -0.00340 -0.00340 -3.04123 D6 0.49886 0.00072 0.00000 -0.00679 -0.00678 0.49209 D7 -0.02056 -0.00041 0.00000 -0.00859 -0.00860 -0.02915 D8 -2.76705 -0.00002 0.00000 -0.01198 -0.01197 -2.77902 D9 2.92846 -0.00118 0.00000 -0.01300 -0.01305 2.91541 D10 -0.55553 0.00004 0.00000 0.02194 0.02198 -0.53354 D11 1.17303 -0.00350 0.00000 -0.00514 -0.00516 1.16787 D12 -0.05401 -0.00028 0.00000 -0.00931 -0.00935 -0.06335 D13 2.74519 0.00093 0.00000 0.02563 0.02569 2.77088 D14 -1.80944 -0.00260 0.00000 -0.00145 -0.00146 -1.81089 D15 -0.47961 -0.00081 0.00000 0.00320 0.00319 -0.47643 D16 2.64927 -0.00016 0.00000 0.00038 0.00036 2.64963 D17 3.04150 -0.00041 0.00000 -0.00055 -0.00054 3.04096 D18 -0.11280 0.00024 0.00000 -0.00336 -0.00337 -0.11617 D19 0.53851 -0.00005 0.00000 -0.02453 -0.02457 0.51394 D20 -2.59074 -0.00069 0.00000 -0.02447 -0.02452 -2.61525 D21 -2.93350 0.00116 0.00000 0.00990 0.00988 -2.92361 D22 0.22044 0.00052 0.00000 0.00996 0.00994 0.23038 D23 -1.20940 0.00378 0.00000 -0.00128 -0.00125 -1.21065 D24 1.94454 0.00315 0.00000 -0.00122 -0.00120 1.94334 D25 -1.12692 0.00002 0.00000 0.00554 0.00545 -1.12147 D26 3.02783 0.00026 0.00000 0.00426 0.00427 3.03210 D27 0.96801 0.00082 0.00000 0.00769 0.00778 0.97579 D28 -0.02616 0.00073 0.00000 0.01223 0.01220 -0.01395 D29 3.10260 0.00139 0.00000 0.01218 0.01216 3.11476 D30 3.12840 0.00007 0.00000 0.01513 0.01511 -3.13967 D31 -0.02603 0.00073 0.00000 0.01508 0.01506 -0.01096 D32 -3.13593 -0.00035 0.00000 0.00358 0.00359 -3.13234 D33 0.01631 -0.00035 0.00000 0.00334 0.00334 0.01965 D34 -0.00810 0.00035 0.00000 0.00053 0.00053 -0.00757 D35 -3.13905 0.00035 0.00000 0.00029 0.00028 -3.13877 D36 3.12157 0.00035 0.00000 0.00026 0.00026 3.12183 D37 -0.02143 0.00034 0.00000 -0.00038 -0.00038 -0.02181 D38 -0.00650 -0.00034 0.00000 0.00029 0.00029 -0.00621 D39 3.13369 -0.00035 0.00000 -0.00035 -0.00035 3.13334 D40 -1.82296 0.00000 0.00000 -0.02012 -0.02012 -1.84308 Item Value Threshold Converged? Maximum Force 0.009645 0.000450 NO RMS Force 0.001540 0.000300 NO Maximum Displacement 0.039834 0.001800 NO RMS Displacement 0.010719 0.001200 NO Predicted change in Energy= 5.036142D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232359 -1.273338 1.592215 2 6 0 -0.355766 -2.061235 0.581761 3 1 0 -0.269396 -3.141914 0.607983 4 1 0 0.767220 -1.761118 2.407714 5 6 0 0.257612 0.107510 1.460231 6 1 0 0.790343 0.722258 2.186405 7 6 0 -0.870343 -1.410448 -0.537157 8 1 0 -1.143703 -1.967537 -1.435252 9 6 0 -0.798019 0.786582 0.677108 10 6 0 -1.417345 -0.034029 -0.397162 11 6 0 -1.166959 2.047606 0.947220 12 6 0 -2.407981 0.392570 -1.192287 13 1 0 -2.850084 1.376792 -1.117163 14 1 0 -2.846009 -0.209887 -1.975180 15 1 0 -1.937517 2.575237 0.405574 16 1 0 -0.714769 2.643737 1.726085 17 16 0 1.618927 0.157846 -0.423583 18 8 0 1.853004 1.551063 -0.620203 19 8 0 0.819530 -0.800235 -1.203586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409854 0.000000 3 H 2.170725 1.084443 0.000000 4 H 1.090433 2.164549 2.494034 0.000000 5 C 1.387371 2.418966 3.400415 2.156198 0.000000 6 H 2.155646 3.411199 4.306541 2.493324 1.090434 7 C 2.401869 1.392943 2.161124 3.387749 2.750643 8 H 3.397207 2.167479 2.513639 4.296815 3.827966 9 C 2.478380 2.883528 3.964505 3.454814 1.479452 10 C 2.866187 2.488936 3.462232 3.952529 2.505080 11 C 3.660980 4.204065 5.277483 4.514473 2.461008 12 C 4.183311 3.657867 4.506340 5.261205 3.771273 13 H 4.885220 4.574712 5.482224 5.946101 4.232235 14 H 4.830485 4.020790 4.680646 5.888251 4.640610 15 H 4.574713 4.902024 5.958977 5.488910 3.467069 16 H 4.032176 4.855421 5.909507 4.697196 2.729222 17 S 2.834484 3.135992 3.939329 3.524779 2.324751 18 O 3.936816 4.401372 5.295003 4.617114 2.992879 19 O 2.895703 2.481714 3.154521 3.737314 2.869786 6 7 8 9 10 6 H 0.000000 7 C 3.837200 0.000000 8 H 4.908353 1.091626 0.000000 9 C 2.192034 2.511296 3.488084 0.000000 10 C 3.481477 1.487729 2.211552 1.486951 0.000000 11 C 2.668925 3.774850 4.668842 1.341365 2.490635 12 C 4.664068 2.458537 2.688408 2.498371 1.339989 13 H 4.959304 3.467635 3.767950 2.789037 2.135781 14 H 5.604529 2.722593 2.505734 3.495975 2.135919 15 H 3.747814 4.232409 4.965438 2.138100 2.779071 16 H 2.483816 4.645738 5.607306 2.134552 3.488871 17 S 2.795917 2.944302 3.629442 2.729186 3.042443 18 O 3.113393 4.024185 4.693091 3.048830 3.641077 19 O 3.716298 1.916288 2.295767 2.944734 2.498199 11 12 13 14 15 11 C 0.000000 12 C 2.976032 0.000000 13 H 2.746740 1.081568 0.000000 14 H 4.056588 1.080623 1.803818 0.000000 15 H 1.079598 2.745638 2.141910 3.774952 0.000000 16 H 1.080037 4.056059 3.774756 5.136606 1.800987 17 S 3.634756 4.106335 4.683902 4.741132 4.379449 18 O 3.438538 4.452570 4.732481 5.197848 4.058226 19 O 4.084397 3.440892 4.267667 3.792103 4.645913 16 17 18 19 16 H 0.000000 17 S 4.030740 0.000000 18 O 3.645883 1.426360 0.000000 19 O 4.774723 1.471516 2.633819 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 -0.216908 1.282788 1.585232 2 6 0 0.395822 2.055359 0.577568 3 1 0 0.333031 3.137730 0.600951 4 1 0 -0.746916 1.783985 2.395748 5 6 0 -0.271527 -0.097458 1.455872 6 1 0 -0.822977 -0.698763 2.179323 7 6 0 0.904206 1.390974 -0.536177 8 1 0 1.196355 1.939952 -1.433350 9 6 0 0.774669 -0.801266 0.681982 10 6 0 1.419781 0.003186 -0.389331 11 6 0 1.113807 -2.069493 0.957387 12 6 0 2.406637 -0.446811 -1.176216 13 1 0 2.826438 -1.440336 -1.095815 14 1 0 2.863558 0.144162 -1.957062 15 1 0 1.876555 -2.615105 0.422546 16 1 0 0.642897 -2.653838 1.734087 17 16 0 -1.619697 -0.122024 -0.437881 18 8 0 -1.882879 -1.510192 -0.633399 19 8 0 -0.793711 0.816556 -1.213880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2958733 1.1021897 0.9365159 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 349.5842329266 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\product_exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.001625 0.002828 0.010813 Ang= 1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953529605005E-02 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 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 -0.000044575 -0.000148072 0.000010747 2 6 0.000151112 -0.000112717 0.000190883 3 1 -0.000019806 -0.000006684 0.000006650 4 1 -0.000013047 0.000000847 0.000007846 5 6 0.000065529 0.000121339 -0.000099361 6 1 -0.000005468 -0.000000068 0.000012469 7 6 0.000141166 0.000203071 -0.000133357 8 1 -0.000045499 -0.000043811 -0.000012884 9 6 -0.000013695 -0.000019328 0.000035369 10 6 -0.000099072 0.000050754 -0.000062521 11 6 -0.000004505 -0.000001034 0.000003199 12 6 0.000009745 0.000004198 0.000006749 13 1 0.000003084 0.000000010 -0.000003029 14 1 -0.000000657 0.000000151 0.000002602 15 1 0.000001144 -0.000000097 -0.000001099 16 1 0.000000043 -0.000000086 -0.000000391 17 16 0.000097716 0.000132485 0.000214048 18 8 0.000006956 0.000015265 -0.000007799 19 8 -0.000230171 -0.000196222 -0.000170120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230171 RMS 0.000085932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262388 RMS 0.000050442 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08931 0.00210 0.01085 0.01199 0.01357 Eigenvalues --- 0.01690 0.01833 0.01921 0.01950 0.02065 Eigenvalues --- 0.02579 0.03014 0.04256 0.04434 0.04777 Eigenvalues --- 0.05715 0.07200 0.07888 0.08369 0.08529 Eigenvalues --- 0.08599 0.10134 0.10331 0.10662 0.10775 Eigenvalues --- 0.10848 0.14026 0.14706 0.15131 0.16113 Eigenvalues --- 0.18555 0.22208 0.25764 0.26264 0.26509 Eigenvalues --- 0.26828 0.26936 0.27427 0.27923 0.28077 Eigenvalues --- 0.28355 0.36654 0.36988 0.39127 0.44591 Eigenvalues --- 0.50148 0.52938 0.62590 0.75593 0.76603 Eigenvalues --- 0.79908 Eigenvectors required to have negative eigenvalues: R10 R19 D15 D6 R1 1 -0.74663 0.25797 -0.18841 0.18095 -0.17862 R5 R3 D8 D10 D16 1 0.17404 0.16903 0.16003 -0.14230 -0.13803 RFO step: Lambda0=1.044513273D-06 Lambda=-8.78218362D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117958 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66424 -0.00006 0.00000 0.00027 0.00027 2.66451 R2 2.06062 0.00000 0.00000 -0.00002 -0.00002 2.06060 R3 2.62175 0.00013 0.00000 -0.00021 -0.00021 2.62154 R4 2.04930 0.00001 0.00000 -0.00001 -0.00001 2.04929 R5 2.63228 0.00022 0.00000 -0.00011 -0.00011 2.63217 R6 2.06062 0.00001 0.00000 0.00002 0.00002 2.06064 R7 2.79576 0.00002 0.00000 -0.00008 -0.00008 2.79568 R8 2.06287 0.00004 0.00000 0.00017 0.00017 2.06304 R9 2.81140 0.00005 0.00000 -0.00008 -0.00008 2.81133 R10 3.62126 -0.00014 0.00000 0.00271 0.00271 3.62397 R11 2.80993 0.00001 0.00000 0.00004 0.00004 2.80997 R12 2.53481 0.00000 0.00000 0.00002 0.00002 2.53484 R13 2.53221 -0.00001 0.00000 -0.00001 -0.00001 2.53220 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04387 0.00000 0.00000 -0.00001 -0.00001 2.04386 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.69543 0.00002 0.00000 -0.00009 -0.00009 2.69534 R19 2.78076 0.00026 0.00000 0.00007 0.00007 2.78083 A1 2.08361 0.00001 0.00000 -0.00004 -0.00004 2.08357 A2 2.08936 -0.00001 0.00000 -0.00007 -0.00007 2.08929 A3 2.10301 0.00001 0.00000 0.00012 0.00012 2.10313 A4 2.10175 0.00002 0.00000 0.00003 0.00003 2.10178 A5 2.05864 -0.00004 0.00000 0.00008 0.00007 2.05871 A6 2.11113 0.00002 0.00000 0.00002 0.00002 2.11115 A7 2.10210 -0.00002 0.00000 0.00002 0.00002 2.10212 A8 2.08773 0.00002 0.00000 0.00025 0.00025 2.08797 A9 2.02900 -0.00001 0.00000 -0.00001 -0.00001 2.02899 A10 2.11174 -0.00002 0.00000 -0.00040 -0.00040 2.11134 A11 2.08574 0.00004 0.00000 0.00073 0.00073 2.08647 A12 1.67334 -0.00003 0.00000 0.00006 0.00006 1.67339 A13 2.04597 -0.00002 0.00000 -0.00017 -0.00017 2.04580 A14 1.66817 0.00004 0.00000 0.00018 0.00018 1.66835 A15 1.63319 0.00000 0.00000 -0.00076 -0.00076 1.63242 A16 2.01120 0.00003 0.00000 0.00022 0.00022 2.01142 A17 2.11902 -0.00001 0.00000 -0.00015 -0.00015 2.11887 A18 2.15285 -0.00002 0.00000 -0.00008 -0.00008 2.15278 A19 2.01023 -0.00005 0.00000 -0.00015 -0.00015 2.01008 A20 2.10659 0.00003 0.00000 0.00015 0.00016 2.10674 A21 2.16629 0.00002 0.00000 0.00000 0.00000 2.16630 A22 2.15885 0.00000 0.00000 -0.00002 -0.00002 2.15883 A23 2.15191 0.00000 0.00000 0.00002 0.00002 2.15193 A24 1.97239 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15398 0.00000 0.00000 0.00002 0.00002 2.15400 A26 2.15565 0.00000 0.00000 -0.00003 -0.00003 2.15561 A27 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A28 2.28107 -0.00001 0.00000 -0.00001 -0.00001 2.28105 A29 2.09676 -0.00019 0.00000 -0.00092 -0.00092 2.09584 D1 -0.01097 0.00000 0.00000 0.00020 0.00020 -0.01077 D2 -2.99065 -0.00001 0.00000 -0.00061 -0.00061 -2.99126 D3 3.00255 -0.00001 0.00000 0.00029 0.00029 3.00284 D4 0.02287 -0.00002 0.00000 -0.00052 -0.00052 0.02236 D5 -3.04123 0.00000 0.00000 0.00029 0.00029 -3.04095 D6 0.49209 0.00002 0.00000 -0.00047 -0.00047 0.49161 D7 -0.02915 -0.00001 0.00000 0.00037 0.00037 -0.02879 D8 -2.77902 0.00002 0.00000 -0.00039 -0.00039 -2.77942 D9 2.91541 0.00001 0.00000 0.00115 0.00115 2.91656 D10 -0.53354 -0.00001 0.00000 0.00171 0.00171 -0.53183 D11 1.16787 -0.00002 0.00000 0.00099 0.00099 1.16886 D12 -0.06335 0.00000 0.00000 0.00034 0.00034 -0.06302 D13 2.77088 -0.00002 0.00000 0.00090 0.00090 2.77178 D14 -1.81089 -0.00003 0.00000 0.00017 0.00017 -1.81072 D15 -0.47643 -0.00003 0.00000 0.00004 0.00004 -0.47639 D16 2.64963 -0.00002 0.00000 -0.00016 -0.00016 2.64947 D17 3.04096 0.00000 0.00000 -0.00069 -0.00069 3.04027 D18 -0.11617 0.00001 0.00000 -0.00089 -0.00089 -0.11706 D19 0.51394 0.00001 0.00000 -0.00205 -0.00205 0.51188 D20 -2.61525 0.00000 0.00000 -0.00235 -0.00235 -2.61760 D21 -2.92361 -0.00001 0.00000 -0.00157 -0.00157 -2.92518 D22 0.23038 -0.00002 0.00000 -0.00186 -0.00186 0.22852 D23 -1.21065 0.00003 0.00000 -0.00179 -0.00179 -1.21244 D24 1.94334 0.00003 0.00000 -0.00208 -0.00208 1.94126 D25 -1.12147 0.00000 0.00000 0.00090 0.00090 -1.12057 D26 3.03210 0.00002 0.00000 0.00127 0.00127 3.03338 D27 0.97579 0.00004 0.00000 0.00154 0.00154 0.97732 D28 -0.01395 0.00001 0.00000 0.00115 0.00115 -0.01281 D29 3.11476 0.00002 0.00000 0.00145 0.00145 3.11621 D30 -3.13967 0.00000 0.00000 0.00135 0.00135 -3.13832 D31 -0.01096 0.00001 0.00000 0.00165 0.00165 -0.00931 D32 -3.13234 -0.00001 0.00000 0.00028 0.00028 -3.13206 D33 0.01965 -0.00001 0.00000 0.00022 0.00022 0.01987 D34 -0.00757 0.00000 0.00000 0.00007 0.00007 -0.00750 D35 -3.13877 0.00001 0.00000 0.00001 0.00001 -3.13876 D36 3.12183 0.00001 0.00000 0.00039 0.00039 3.12222 D37 -0.02181 0.00001 0.00000 0.00033 0.00033 -0.02148 D38 -0.00621 0.00000 0.00000 0.00007 0.00007 -0.00614 D39 3.13334 0.00000 0.00000 0.00001 0.00001 3.13335 D40 -1.84308 -0.00001 0.00000 -0.00167 -0.00167 -1.84474 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.003488 0.001800 NO RMS Displacement 0.001180 0.001200 YES Predicted change in Energy= 8.315310D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232855 -1.273157 1.592527 2 6 0 -0.355324 -2.061311 0.582105 3 1 0 -0.268677 -3.141965 0.608307 4 1 0 0.768157 -1.760806 2.407803 5 6 0 0.257358 0.107597 1.460604 6 1 0 0.790266 0.722593 2.186451 7 6 0 -0.871189 -1.410725 -0.536262 8 1 0 -1.145549 -1.968377 -1.433808 9 6 0 -0.798383 0.786415 0.677486 10 6 0 -1.417529 -0.034005 -0.397062 11 6 0 -1.167795 2.047222 0.948033 12 6 0 -2.407129 0.393198 -1.193144 13 1 0 -2.848415 1.377835 -1.118759 14 1 0 -2.845004 -0.209155 -1.976203 15 1 0 -1.938628 2.574700 0.406627 16 1 0 -0.715801 2.643291 1.727057 17 16 0 1.618881 0.157495 -0.424762 18 8 0 1.853913 1.550551 -0.621040 19 8 0 0.819096 -0.799935 -1.205237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409998 0.000000 3 H 2.170868 1.084439 0.000000 4 H 1.090423 2.164644 2.494155 0.000000 5 C 1.387258 2.418946 3.400409 2.156161 0.000000 6 H 2.155567 3.411220 4.306589 2.493342 1.090442 7 C 2.401995 1.392883 2.161077 3.387850 2.750708 8 H 3.397358 2.167256 2.513254 4.296898 3.828243 9 C 2.478425 2.883564 3.964536 3.454906 1.479411 10 C 2.866658 2.489380 3.462664 3.953015 2.505238 11 C 3.660889 4.204052 5.277451 4.514411 2.460880 12 C 4.184043 3.658692 4.507281 5.262033 3.771397 13 H 4.886006 4.575605 5.483283 5.947041 4.232309 14 H 4.831269 4.021682 4.681723 5.889148 4.640757 15 H 4.574681 4.902065 5.958999 5.488898 3.466961 16 H 4.031948 4.855320 5.909375 4.696979 2.729062 17 S 2.835012 3.135979 3.939104 3.525200 2.326122 18 O 3.937136 4.401572 5.294940 4.617125 2.994052 19 O 2.897431 2.482926 3.155518 3.738974 2.871563 6 7 8 9 10 6 H 0.000000 7 C 3.837270 0.000000 8 H 4.908664 1.091714 0.000000 9 C 2.191998 2.511156 3.488118 0.000000 10 C 3.481571 1.487689 2.211473 1.486971 0.000000 11 C 2.668768 3.774718 4.668908 1.341378 2.490613 12 C 4.664064 2.458606 2.688223 2.498387 1.339984 13 H 4.959209 3.467678 3.767777 2.789069 2.135784 14 H 5.604555 2.722709 2.505434 3.495981 2.135896 15 H 3.747658 4.232266 4.965454 2.138104 2.778993 16 H 2.483619 4.645621 5.607427 2.134574 3.488870 17 S 2.797208 2.944859 3.630370 2.730139 3.042569 18 O 3.114301 4.025236 4.694702 3.050369 3.641884 19 O 3.717859 1.917722 2.297245 2.945742 2.498457 11 12 13 14 15 11 C 0.000000 12 C 2.975967 0.000000 13 H 2.746669 1.081562 0.000000 14 H 4.056529 1.080623 1.803818 0.000000 15 H 1.079601 2.745489 2.141728 3.774818 0.000000 16 H 1.080035 4.055993 3.774664 5.136545 1.800985 17 S 3.636096 4.105451 4.682691 4.740008 4.380635 18 O 3.440841 4.452331 4.731749 5.197390 4.060585 19 O 4.085414 3.439802 4.266240 3.790652 4.646645 16 17 18 19 16 H 0.000000 17 S 4.032400 0.000000 18 O 3.648434 1.426314 0.000000 19 O 4.775988 1.471554 2.633803 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 -0.217290 1.282694 1.585703 2 6 0 0.394081 2.055823 0.577441 3 1 0 0.330122 3.138126 0.600623 4 1 0 -0.747542 1.783495 2.396291 5 6 0 -0.270097 -0.097547 1.456739 6 1 0 -0.820670 -0.699407 2.180409 7 6 0 0.903462 1.391806 -0.535993 8 1 0 1.195473 1.941384 -1.432950 9 6 0 0.776215 -0.800387 0.682204 10 6 0 1.419650 0.004193 -0.390048 11 6 0 1.117100 -2.068062 0.958053 12 6 0 2.405241 -0.445724 -1.178555 13 1 0 2.825117 -1.439280 -1.099009 14 1 0 2.860915 0.145366 -1.960041 15 1 0 1.880174 -2.613000 0.422985 16 1 0 0.647470 -2.652581 1.735395 17 16 0 -1.619879 -0.123203 -0.437534 18 8 0 -1.882999 -1.511452 -0.632225 19 8 0 -0.794896 0.815247 -1.214827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954214 1.1016849 0.9364989 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 349.5561773642 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\product_exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000097 -0.000292 -0.000389 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540243142E-02 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 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 0.000002426 -0.000002802 -0.000003077 2 6 -0.000000344 -0.000003638 0.000006161 3 1 -0.000000780 0.000000085 0.000001569 4 1 -0.000000976 0.000000527 0.000000583 5 6 0.000005058 0.000005891 -0.000007960 6 1 0.000000446 -0.000000577 -0.000001631 7 6 0.000010589 0.000002551 -0.000009394 8 1 -0.000003898 -0.000001987 0.000000599 9 6 0.000001865 -0.000002195 0.000002939 10 6 -0.000004874 0.000002875 -0.000003214 11 6 0.000000822 -0.000000530 -0.000000869 12 6 -0.000000209 -0.000000519 0.000001577 13 1 0.000000159 -0.000000083 -0.000000019 14 1 0.000000044 -0.000000011 0.000000104 15 1 0.000000154 -0.000000046 -0.000000146 16 1 -0.000000105 -0.000000111 0.000000072 17 16 -0.000005742 -0.000002982 0.000011360 18 8 -0.000000485 0.000000420 0.000000488 19 8 -0.000004151 0.000003131 0.000000859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011360 RMS 0.000003494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036893 RMS 0.000005844 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08665 0.00191 0.01079 0.01187 0.01322 Eigenvalues --- 0.01688 0.01832 0.01921 0.01950 0.02057 Eigenvalues --- 0.02577 0.03015 0.04260 0.04435 0.04785 Eigenvalues --- 0.05716 0.07207 0.07893 0.08358 0.08529 Eigenvalues --- 0.08599 0.10134 0.10332 0.10662 0.10775 Eigenvalues --- 0.10848 0.14025 0.14706 0.15121 0.16113 Eigenvalues --- 0.18552 0.22173 0.25746 0.26236 0.26507 Eigenvalues --- 0.26828 0.26935 0.27422 0.27923 0.28077 Eigenvalues --- 0.28349 0.36652 0.36988 0.39127 0.44592 Eigenvalues --- 0.50149 0.52936 0.62583 0.75593 0.76603 Eigenvalues --- 0.79908 Eigenvectors required to have negative eigenvalues: R10 R19 D15 D6 R1 1 -0.74877 0.25847 -0.19140 0.18220 -0.17857 R5 R3 D8 D16 D10 1 0.17370 0.16843 0.16114 -0.14146 -0.13836 RFO step: Lambda0=5.978835094D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013326 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66451 0.00000 0.00000 0.00002 0.00002 2.66453 R2 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R3 2.62154 0.00000 0.00000 -0.00001 -0.00001 2.62153 R4 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R5 2.63217 0.00000 0.00000 -0.00002 -0.00002 2.63214 R6 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R7 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R8 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R9 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R10 3.62397 -0.00001 0.00000 0.00027 0.00027 3.62424 R11 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R12 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R13 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R19 2.78083 0.00000 0.00000 -0.00004 -0.00004 2.78079 A1 2.08357 0.00000 0.00000 0.00000 0.00000 2.08356 A2 2.08929 0.00000 0.00000 0.00000 0.00000 2.08930 A3 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A4 2.10178 0.00000 0.00000 -0.00002 -0.00002 2.10176 A5 2.05871 -0.00001 0.00000 0.00001 0.00001 2.05872 A6 2.11115 0.00000 0.00000 0.00002 0.00002 2.11117 A7 2.10212 0.00000 0.00000 0.00001 0.00001 2.10213 A8 2.08797 0.00000 0.00000 0.00000 0.00000 2.08798 A9 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A10 2.11134 0.00000 0.00000 0.00001 0.00001 2.11135 A11 2.08647 0.00000 0.00000 0.00000 0.00000 2.08647 A12 1.67339 -0.00001 0.00000 -0.00001 -0.00001 1.67339 A13 2.04580 0.00000 0.00000 0.00000 0.00000 2.04579 A14 1.66835 0.00002 0.00000 0.00005 0.00005 1.66841 A15 1.63242 -0.00001 0.00000 -0.00007 -0.00007 1.63235 A16 2.01142 0.00000 0.00000 0.00002 0.00002 2.01143 A17 2.11887 0.00000 0.00000 -0.00001 -0.00001 2.11887 A18 2.15278 0.00000 0.00000 -0.00001 -0.00001 2.15277 A19 2.01008 0.00000 0.00000 0.00000 0.00000 2.01007 A20 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A21 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A26 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28105 0.00000 0.00000 0.00003 0.00003 2.28108 A29 2.09584 -0.00004 0.00000 -0.00001 -0.00001 2.09583 D1 -0.01077 0.00000 0.00000 -0.00002 -0.00002 -0.01080 D2 -2.99126 0.00000 0.00000 -0.00004 -0.00004 -2.99130 D3 3.00284 0.00000 0.00000 0.00000 0.00000 3.00284 D4 0.02236 0.00000 0.00000 -0.00002 -0.00002 0.02234 D5 -3.04095 0.00000 0.00000 -0.00001 -0.00001 -3.04095 D6 0.49161 0.00000 0.00000 -0.00005 -0.00005 0.49157 D7 -0.02879 0.00000 0.00000 0.00002 0.00002 -0.02877 D8 -2.77942 0.00000 0.00000 -0.00002 -0.00002 -2.77944 D9 2.91656 0.00000 0.00000 0.00000 0.00000 2.91656 D10 -0.53183 0.00000 0.00000 0.00002 0.00002 -0.53181 D11 1.16886 -0.00001 0.00000 -0.00006 -0.00006 1.16879 D12 -0.06302 0.00000 0.00000 -0.00002 -0.00002 -0.06303 D13 2.77178 0.00000 0.00000 0.00000 0.00000 2.77178 D14 -1.81072 -0.00001 0.00000 -0.00008 -0.00008 -1.81080 D15 -0.47639 0.00000 0.00000 0.00010 0.00010 -0.47628 D16 2.64947 0.00000 0.00000 0.00012 0.00012 2.64960 D17 3.04027 0.00000 0.00000 0.00007 0.00007 3.04033 D18 -0.11706 0.00000 0.00000 0.00008 0.00008 -0.11698 D19 0.51188 0.00000 0.00000 0.00004 0.00004 0.51192 D20 -2.61760 0.00000 0.00000 0.00008 0.00008 -2.61751 D21 -2.92518 0.00000 0.00000 0.00006 0.00006 -2.92512 D22 0.22852 0.00000 0.00000 0.00010 0.00010 0.22863 D23 -1.21244 0.00002 0.00000 0.00009 0.00009 -1.21235 D24 1.94126 0.00001 0.00000 0.00013 0.00013 1.94139 D25 -1.12057 0.00000 0.00000 0.00016 0.00016 -1.12041 D26 3.03338 0.00000 0.00000 0.00014 0.00014 3.03352 D27 0.97732 0.00001 0.00000 0.00015 0.00015 0.97747 D28 -0.01281 0.00000 0.00000 -0.00010 -0.00010 -0.01290 D29 3.11621 0.00000 0.00000 -0.00014 -0.00014 3.11607 D30 -3.13832 0.00000 0.00000 -0.00012 -0.00012 -3.13844 D31 -0.00931 0.00000 0.00000 -0.00016 -0.00016 -0.00947 D32 -3.13206 0.00000 0.00000 -0.00002 -0.00002 -3.13208 D33 0.01987 0.00000 0.00000 -0.00002 -0.00002 0.01986 D34 -0.00750 0.00000 0.00000 0.00000 0.00000 -0.00750 D35 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13875 D36 3.12222 0.00000 0.00000 -0.00003 -0.00003 3.12218 D37 -0.02148 0.00000 0.00000 -0.00004 -0.00004 -0.02152 D38 -0.00614 0.00000 0.00000 0.00001 0.00001 -0.00612 D39 3.13335 0.00000 0.00000 0.00001 0.00001 3.13336 D40 -1.84474 0.00000 0.00000 -0.00017 -0.00017 -1.84492 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000585 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.342864D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.41 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3873 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0844 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3929 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0904 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4794 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0917 -DE/DX = 0.0 ! ! R9 R(7,10) 1.4877 -DE/DX = 0.0 ! ! R10 R(7,19) 1.9177 -DE/DX = 0.0 ! ! R11 R(9,10) 1.487 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3414 -DE/DX = 0.0 ! ! R13 R(10,12) 1.34 -DE/DX = 0.0 ! ! R14 R(11,15) 1.0796 -DE/DX = 0.0 ! ! R15 R(11,16) 1.08 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0816 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0806 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4263 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4716 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.3795 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7077 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.5004 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.423 -DE/DX = 0.0 ! ! A5 A(1,2,7) 117.9556 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.9601 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.4426 -DE/DX = 0.0 ! ! A8 A(1,5,9) 119.6319 -DE/DX = 0.0 ! ! A9 A(6,5,9) 116.2524 -DE/DX = 0.0 ! ! A10 A(2,7,8) 120.9708 -DE/DX = 0.0 ! ! A11 A(2,7,10) 119.546 -DE/DX = 0.0 ! ! A12 A(2,7,19) 95.8783 -DE/DX = 0.0 ! ! A13 A(8,7,10) 117.2154 -DE/DX = 0.0 ! ! A14 A(8,7,19) 95.5895 -DE/DX = 0.0 ! ! A15 A(10,7,19) 93.5309 -DE/DX = 0.0 ! ! A16 A(5,9,10) 115.2458 -DE/DX = 0.0 ! ! A17 A(5,9,11) 121.4025 -DE/DX = 0.0 ! ! A18 A(10,9,11) 123.3451 -DE/DX = 0.0 ! ! A19 A(7,10,9) 115.1689 -DE/DX = 0.0 ! ! A20 A(7,10,12) 120.7075 -DE/DX = 0.0 ! ! A21 A(9,10,12) 124.1196 -DE/DX = 0.0 ! ! A22 A(9,11,15) 123.6918 -DE/DX = 0.0 ! ! A23 A(9,11,16) 123.2967 -DE/DX = 0.0 ! ! A24 A(15,11,16) 113.0091 -DE/DX = 0.0 ! ! A25 A(10,12,13) 123.4152 -DE/DX = 0.0 ! ! A26 A(10,12,14) 123.5076 -DE/DX = 0.0 ! ! A27 A(13,12,14) 113.0771 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6947 -DE/DX = 0.0 ! ! A29 A(7,19,17) 120.0825 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.6174 -DE/DX = 0.0 ! ! D2 D(4,1,2,7) -171.3866 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 172.0502 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 1.2809 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -174.2333 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 28.1672 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -1.6494 -DE/DX = 0.0 ! ! D8 D(4,1,5,9) -159.2488 -DE/DX = 0.0 ! ! D9 D(1,2,7,8) 167.1067 -DE/DX = 0.0 ! ! D10 D(1,2,7,10) -30.4717 -DE/DX = 0.0 ! ! D11 D(1,2,7,19) 66.9706 -DE/DX = 0.0 ! ! D12 D(3,2,7,8) -3.6105 -DE/DX = 0.0 ! ! D13 D(3,2,7,10) 158.811 -DE/DX = 0.0 ! ! D14 D(3,2,7,19) -103.7467 -DE/DX = 0.0 ! ! D15 D(1,5,9,10) -27.2949 -DE/DX = 0.0 ! ! D16 D(1,5,9,11) 151.8035 -DE/DX = 0.0 ! ! D17 D(6,5,9,10) 174.1944 -DE/DX = 0.0 ! ! D18 D(6,5,9,11) -6.7071 -DE/DX = 0.0 ! ! D19 D(2,7,10,9) 29.3287 -DE/DX = 0.0 ! ! D20 D(2,7,10,12) -149.9773 -DE/DX = 0.0 ! ! D21 D(8,7,10,9) -167.6004 -DE/DX = 0.0 ! ! D22 D(8,7,10,12) 13.0935 -DE/DX = 0.0 ! ! D23 D(19,7,10,9) -69.4677 -DE/DX = 0.0 ! ! D24 D(19,7,10,12) 111.2262 -DE/DX = 0.0 ! ! D25 D(2,7,19,17) -64.2037 -DE/DX = 0.0 ! ! D26 D(8,7,19,17) 173.7997 -DE/DX = 0.0 ! ! D27 D(10,7,19,17) 55.9966 -DE/DX = 0.0 ! ! D28 D(5,9,10,7) -0.7338 -DE/DX = 0.0 ! ! D29 D(5,9,10,12) 178.5455 -DE/DX = 0.0 ! ! D30 D(11,9,10,7) -179.8126 -DE/DX = 0.0 ! ! D31 D(11,9,10,12) -0.5333 -DE/DX = 0.0 ! ! D32 D(5,9,11,15) -179.4538 -DE/DX = 0.0 ! ! D33 D(5,9,11,16) 1.1386 -DE/DX = 0.0 ! ! D34 D(10,9,11,15) -0.4299 -DE/DX = 0.0 ! ! D35 D(10,9,11,16) -179.8376 -DE/DX = 0.0 ! ! D36 D(7,10,12,13) 178.8898 -DE/DX = 0.0 ! ! D37 D(7,10,12,14) -1.231 -DE/DX = 0.0 ! ! D38 D(9,10,12,13) -0.3515 -DE/DX = 0.0 ! ! D39 D(9,10,12,14) 179.5277 -DE/DX = 0.0 ! ! D40 D(18,17,19,7) -105.696 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232855 -1.273157 1.592527 2 6 0 -0.355324 -2.061311 0.582105 3 1 0 -0.268677 -3.141965 0.608307 4 1 0 0.768157 -1.760806 2.407803 5 6 0 0.257358 0.107597 1.460604 6 1 0 0.790266 0.722593 2.186451 7 6 0 -0.871189 -1.410725 -0.536262 8 1 0 -1.145549 -1.968377 -1.433808 9 6 0 -0.798383 0.786415 0.677486 10 6 0 -1.417529 -0.034005 -0.397062 11 6 0 -1.167795 2.047222 0.948033 12 6 0 -2.407129 0.393198 -1.193144 13 1 0 -2.848415 1.377835 -1.118759 14 1 0 -2.845004 -0.209155 -1.976203 15 1 0 -1.938628 2.574700 0.406627 16 1 0 -0.715801 2.643291 1.727057 17 16 0 1.618881 0.157495 -0.424762 18 8 0 1.853913 1.550551 -0.621040 19 8 0 0.819096 -0.799935 -1.205237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409998 0.000000 3 H 2.170868 1.084439 0.000000 4 H 1.090423 2.164644 2.494155 0.000000 5 C 1.387258 2.418946 3.400409 2.156161 0.000000 6 H 2.155567 3.411220 4.306589 2.493342 1.090442 7 C 2.401995 1.392883 2.161077 3.387850 2.750708 8 H 3.397358 2.167256 2.513254 4.296898 3.828243 9 C 2.478425 2.883564 3.964536 3.454906 1.479411 10 C 2.866658 2.489380 3.462664 3.953015 2.505238 11 C 3.660889 4.204052 5.277451 4.514411 2.460880 12 C 4.184043 3.658692 4.507281 5.262033 3.771397 13 H 4.886006 4.575605 5.483283 5.947041 4.232309 14 H 4.831269 4.021682 4.681723 5.889148 4.640757 15 H 4.574681 4.902065 5.958999 5.488898 3.466961 16 H 4.031948 4.855320 5.909375 4.696979 2.729062 17 S 2.835012 3.135979 3.939104 3.525200 2.326122 18 O 3.937136 4.401572 5.294940 4.617125 2.994052 19 O 2.897431 2.482926 3.155518 3.738974 2.871563 6 7 8 9 10 6 H 0.000000 7 C 3.837270 0.000000 8 H 4.908664 1.091714 0.000000 9 C 2.191998 2.511156 3.488118 0.000000 10 C 3.481571 1.487689 2.211473 1.486971 0.000000 11 C 2.668768 3.774718 4.668908 1.341378 2.490613 12 C 4.664064 2.458606 2.688223 2.498387 1.339984 13 H 4.959209 3.467678 3.767777 2.789069 2.135784 14 H 5.604555 2.722709 2.505434 3.495981 2.135896 15 H 3.747658 4.232266 4.965454 2.138104 2.778993 16 H 2.483619 4.645621 5.607427 2.134574 3.488870 17 S 2.797208 2.944859 3.630370 2.730139 3.042569 18 O 3.114301 4.025236 4.694702 3.050369 3.641884 19 O 3.717859 1.917722 2.297245 2.945742 2.498457 11 12 13 14 15 11 C 0.000000 12 C 2.975967 0.000000 13 H 2.746669 1.081562 0.000000 14 H 4.056529 1.080623 1.803818 0.000000 15 H 1.079601 2.745489 2.141728 3.774818 0.000000 16 H 1.080035 4.055993 3.774664 5.136545 1.800985 17 S 3.636096 4.105451 4.682691 4.740008 4.380635 18 O 3.440841 4.452331 4.731749 5.197390 4.060585 19 O 4.085414 3.439802 4.266240 3.790652 4.646645 16 17 18 19 16 H 0.000000 17 S 4.032400 0.000000 18 O 3.648434 1.426314 0.000000 19 O 4.775988 1.471554 2.633803 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 -0.217290 1.282694 1.585703 2 6 0 0.394081 2.055823 0.577441 3 1 0 0.330122 3.138126 0.600623 4 1 0 -0.747542 1.783495 2.396291 5 6 0 -0.270097 -0.097547 1.456739 6 1 0 -0.820670 -0.699407 2.180409 7 6 0 0.903462 1.391806 -0.535993 8 1 0 1.195473 1.941384 -1.432950 9 6 0 0.776215 -0.800387 0.682204 10 6 0 1.419650 0.004193 -0.390048 11 6 0 1.117100 -2.068062 0.958053 12 6 0 2.405241 -0.445724 -1.178555 13 1 0 2.825117 -1.439280 -1.099009 14 1 0 2.860915 0.145366 -1.960041 15 1 0 1.880174 -2.613000 0.422985 16 1 0 0.647470 -2.652581 1.735395 17 16 0 -1.619879 -0.123203 -0.437534 18 8 0 -1.882999 -1.511452 -0.632225 19 8 0 -0.794896 0.815247 -1.214827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954214 1.1016849 0.9364989 ********************************************************************** 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 -- -1.16841 -1.10720 -1.07130 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77213 -0.74856 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51866 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01506 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27503 0.28501 Alpha virt. eigenvalues -- 0.29041 0.29769 0.32658 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07130 -1.01435 -0.99006 1 1 C 1S 0.09749 -0.28304 -0.16292 0.39603 -0.11295 2 1PX 0.00429 -0.03996 -0.03124 0.01927 0.03160 3 1PY -0.03261 0.04336 0.03444 0.00732 0.12226 4 1PZ -0.03771 0.08731 0.03376 -0.06432 -0.04833 5 2 C 1S 0.07804 -0.28543 -0.14942 0.33857 0.18679 6 1PX -0.00905 0.00756 -0.01285 -0.05063 0.06062 7 1PY -0.04382 0.11364 0.05611 -0.06453 -0.01343 8 1PZ -0.00471 0.01955 -0.00359 0.05452 -0.11477 9 3 H 1S 0.01823 -0.08181 -0.04334 0.12602 0.07647 10 4 H 1S 0.02571 -0.08306 -0.04976 0.15432 -0.04954 11 5 C 1S 0.13612 -0.25191 -0.18784 0.16745 -0.33901 12 1PX 0.00151 -0.06303 -0.05363 -0.03941 -0.04870 13 1PY 0.01139 -0.07125 -0.01116 0.16972 0.05826 14 1PZ -0.05514 0.04925 0.02276 0.03358 0.00313 15 6 H 1S 0.04511 -0.06917 -0.06749 0.04976 -0.16007 16 7 C 1S 0.08536 -0.30692 -0.16302 0.07351 0.37936 17 1PX -0.02478 0.03349 -0.03792 -0.08472 0.03942 18 1PY -0.03190 0.05141 0.02827 0.11763 -0.01500 19 1PZ 0.02667 -0.07936 -0.05411 0.10506 0.00060 20 8 H 1S 0.02076 -0.09669 -0.05225 0.00664 0.17540 21 9 C 1S 0.12207 -0.26232 -0.25376 -0.26367 -0.35632 22 1PX -0.03359 0.00494 -0.00988 -0.11117 0.06790 23 1PY 0.03008 -0.07158 -0.01764 0.11332 0.12600 24 1PZ -0.01255 0.01808 0.00649 0.07668 -0.13454 25 10 C 1S 0.09645 -0.29672 -0.24430 -0.34324 0.25805 26 1PX -0.03862 0.04826 -0.00092 -0.09987 0.08174 27 1PY 0.00440 -0.03579 0.00904 0.13125 0.13772 28 1PZ 0.01846 -0.03499 -0.02842 0.05448 -0.14816 29 11 C 1S 0.04180 -0.10383 -0.14568 -0.28322 -0.36017 30 1PX -0.01342 0.01276 0.01491 -0.00348 0.05875 31 1PY 0.02797 -0.06514 -0.07021 -0.08495 -0.10814 32 1PZ -0.00763 0.01556 0.01750 0.04936 -0.00807 33 12 C 1S 0.02797 -0.12919 -0.14400 -0.36941 0.27120 34 1PX -0.01889 0.05783 0.04949 0.08634 -0.05893 35 1PY 0.00558 -0.02880 -0.01938 -0.01330 0.08017 36 1PZ 0.01252 -0.04591 -0.04695 -0.07873 0.02174 37 13 H 1S 0.00938 -0.04275 -0.05452 -0.15694 0.07423 38 14 H 1S 0.00801 -0.04389 -0.04803 -0.13013 0.12840 39 15 H 1S 0.01221 -0.03655 -0.05409 -0.13036 -0.11569 40 16 H 1S 0.01454 -0.03217 -0.04942 -0.09147 -0.15500 41 17 S 1S 0.61123 0.09345 0.11898 -0.00070 -0.01377 42 1PX 0.10430 -0.14114 0.14525 -0.02203 -0.02975 43 1PY -0.13463 -0.27103 0.30292 -0.02927 -0.03422 44 1PZ -0.12866 -0.01760 -0.14967 0.05175 -0.03983 45 1D 0 -0.03979 -0.02146 0.01106 -0.00166 -0.00920 46 1D+1 -0.02005 0.00938 -0.03634 0.00885 -0.00191 47 1D-1 -0.01504 0.02117 -0.04637 0.00978 0.00683 48 1D+2 -0.05953 -0.04308 0.01940 -0.00414 -0.00795 49 1D-2 0.05834 0.00222 0.02864 -0.00223 0.00450 50 18 O 1S 0.47372 0.42960 -0.33874 0.05215 0.09466 51 1PX 0.07183 0.01584 -0.00628 -0.00253 -0.00488 52 1PY 0.25716 0.15231 -0.07579 0.01189 0.02035 53 1PZ 0.02072 0.02008 -0.03886 0.01027 -0.00905 54 19 O 1S 0.37400 -0.27270 0.59733 -0.10084 0.01964 55 1PX -0.09385 -0.01978 -0.13298 0.02326 0.05904 56 1PY -0.16058 0.01286 -0.12036 0.03726 0.02318 57 1PZ 0.11540 -0.08210 0.09269 0.00980 0.00276 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84810 -0.77213 -0.74856 -0.71659 1 1 C 1S 0.29885 0.26215 -0.04291 -0.15155 0.21146 2 1PX -0.07640 0.01645 -0.08188 0.01035 -0.11087 3 1PY 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0.13450 23 1PY 0.15773 -0.24438 -0.14890 -0.02419 -0.07245 24 1PZ -0.02110 0.00192 0.22554 0.04806 -0.10414 25 10 C 1S 0.11451 -0.15043 -0.23551 -0.10154 0.18764 26 1PX 0.15811 0.17228 0.10641 0.04912 -0.04398 27 1PY -0.10554 -0.14101 0.17721 0.00802 0.17910 28 1PZ -0.11530 -0.08506 -0.21664 -0.03619 -0.06269 29 11 C 1S -0.31329 0.32634 0.18663 -0.00408 0.24494 30 1PX 0.01844 0.05540 -0.03897 -0.02796 0.09315 31 1PY -0.03381 -0.06698 -0.13312 -0.01898 -0.20258 32 1PZ 0.00026 -0.01790 0.10705 0.02079 0.00350 33 12 C 1S 0.37685 0.25397 0.17504 0.10574 -0.22437 34 1PX -0.01631 0.06092 0.11023 0.06740 -0.15782 35 1PY 0.00806 -0.06975 0.04454 -0.01528 0.12657 36 1PZ 0.01200 -0.02090 -0.14253 -0.05522 0.09119 37 13 H 1S 0.16068 0.17272 0.08385 0.07088 -0.19841 38 14 H 1S 0.16671 0.11899 0.18433 0.08561 -0.14790 39 15 H 1S -0.12192 0.20297 0.08704 -0.00993 0.20651 40 16 H 1S -0.13800 0.15017 0.18448 0.01930 0.16159 41 17 S 1S 0.04864 -0.00907 -0.07807 0.48626 0.16506 42 1PX 0.00662 -0.04609 -0.00324 0.00171 -0.02102 43 1PY 0.02472 0.02005 -0.01874 0.05946 0.01555 44 1PZ 0.02891 -0.06762 0.04455 0.06961 -0.00788 45 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 46 1D+1 0.00058 -0.00780 0.00486 0.00258 -0.00358 47 1D-1 -0.00381 -0.00578 0.00430 -0.00638 0.00474 48 1D+2 0.00293 -0.01172 -0.00243 0.00998 0.00393 49 1D-2 -0.00062 0.00757 -0.00103 -0.00606 0.00179 50 18 O 1S -0.05661 0.04160 0.08336 -0.46897 -0.14902 51 1PX -0.00089 -0.01636 -0.00748 0.04831 0.00597 52 1PY 0.00395 0.00394 -0.03595 0.22338 0.09507 53 1PZ 0.00642 -0.01891 0.01486 0.05227 0.00176 54 19 O 1S -0.05035 0.05063 0.13611 -0.46260 -0.15584 55 1PX -0.06767 -0.08124 0.09728 -0.18357 -0.01973 56 1PY -0.04205 0.00060 0.08567 -0.16091 -0.08155 57 1PZ -0.00740 -0.02126 -0.03073 0.16083 0.04598 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54655 1 1 C 1S 0.02568 -0.00267 0.16628 -0.06200 0.01402 2 1PX -0.13849 0.17871 -0.07018 -0.10980 0.13513 3 1PY 0.20481 0.20115 0.15776 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1PY 0.22106 0.01620 -0.22153 -0.05164 0.07817 44 1PZ 0.22384 0.05499 -0.19173 0.01759 -0.04096 45 1D 0 -0.02786 -0.01573 0.01900 0.00639 0.01883 46 1D+1 0.00696 0.00167 -0.01655 -0.00018 0.00072 47 1D-1 -0.03848 -0.01423 0.04613 0.00329 -0.00695 48 1D+2 -0.01768 -0.01379 0.01099 -0.00041 0.02012 49 1D-2 0.04269 0.02791 -0.04996 -0.00846 0.00593 50 18 O 1S 0.15553 -0.02207 -0.11524 -0.02899 0.04481 51 1PX -0.18853 -0.15504 0.36803 0.03625 -0.13905 52 1PY -0.18133 0.07417 0.10730 0.03689 -0.07096 53 1PZ 0.18303 0.09341 -0.19444 0.02584 -0.06800 54 19 O 1S -0.03161 0.06169 -0.01911 0.03926 -0.03518 55 1PX -0.14945 -0.02179 0.22508 0.03985 -0.08638 56 1PY 0.22481 0.11550 -0.27626 -0.01796 -0.03499 57 1PZ 0.30935 0.03265 -0.14433 -0.08264 -0.03473 21 22 23 24 25 O O O O O Eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42618 1 1 C 1S 0.01884 0.01849 -0.02196 -0.01486 -0.01092 2 1PX 0.12863 -0.08663 0.06717 0.07189 -0.16963 3 1PY 0.04819 0.24696 0.00831 0.03780 -0.07971 4 1PZ 0.11678 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0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.610817 Mulliken charges: 1 1 C -0.005652 2 C -0.339813 3 H 0.166727 4 H 0.136605 5 C -0.345825 6 H 0.167763 7 C 0.122791 8 H 0.143174 9 C 0.069587 10 C -0.021877 11 C -0.358022 12 C -0.319858 13 H 0.161127 14 H 0.156596 15 H 0.158950 16 H 0.161015 17 S 1.169936 18 O -0.612407 19 O -0.610817 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130953 2 C -0.173086 5 C -0.178063 7 C 0.265965 9 C 0.069587 10 C -0.021877 11 C -0.038057 12 C -0.002136 17 S 1.169936 18 O -0.612407 19 O -0.610817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6152 Y= 1.0777 Z= 1.4839 Tot= 1.9344 N-N= 3.495561773642D+02 E-N=-6.274461946847D+02 KE=-3.453929163702D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168410 -0.927397 2 O -1.107198 -1.027393 3 O -1.071303 -0.931020 4 O -1.014351 -1.021955 5 O -0.990055 -1.003302 6 O -0.899023 -0.909157 7 O -0.848098 -0.862476 8 O -0.772126 -0.773489 9 O -0.748556 -0.638221 10 O -0.716585 -0.719283 11 O -0.633576 -0.629357 12 O -0.607322 -0.580555 13 O -0.601203 -0.604247 14 O -0.586708 -0.497793 15 O -0.546549 -0.405685 16 O -0.539330 -0.464981 17 O -0.525061 -0.511741 18 O -0.518664 -0.434583 19 O -0.510340 -0.528875 20 O -0.490992 -0.485149 21 O -0.471887 -0.380339 22 O -0.454004 -0.435128 23 O -0.443490 -0.394785 24 O -0.433309 -0.382284 25 O -0.426182 -0.355308 26 O -0.402672 -0.386097 27 O -0.369111 -0.361200 28 O -0.350114 -0.281335 29 O -0.307679 -0.336508 30 V -0.030763 -0.281999 31 V -0.015056 -0.177731 32 V 0.022349 -0.140878 33 V 0.028398 -0.244955 34 V 0.044693 -0.247388 35 V 0.084177 -0.211976 36 V 0.101580 -0.068065 37 V 0.133936 -0.221185 38 V 0.138736 -0.224532 39 V 0.152075 -0.239696 40 V 0.166337 -0.180793 41 V 0.173050 -0.214227 42 V 0.188411 -0.249076 43 V 0.195937 -0.212911 44 V 0.208032 -0.210139 45 V 0.209867 -0.233946 46 V 0.211692 -0.217194 47 V 0.214690 -0.225417 48 V 0.219741 -0.241892 49 V 0.222780 -0.243501 50 V 0.227007 -0.244665 51 V 0.228419 -0.232245 52 V 0.238946 -0.253145 53 V 0.275026 -0.067955 54 V 0.285012 -0.126671 55 V 0.290412 -0.107169 56 V 0.297694 -0.108781 57 V 0.326576 -0.045358 Total kinetic energy from orbitals=-3.453929163702D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RPM6|ZDO|C8H8O2S1|JD2615|24-Mar-201 8|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine pop=full gfprint||Title Card Required||0,1|C,0.2328550917,-1.27315 6842,1.5925274276|C,-0.3553239773,-2.0613109251,0.5821048|H,-0.2686767 969,-3.1419652052,0.6083067243|H,0.7681565104,-1.760805751,2.407802837 3|C,0.2573578956,0.1075971016,1.4606040457|H,0.7902657031,0.722592674, 2.1864511959|C,-0.871189362,-1.4107246696,-0.5362615464|H,-1.145549237 2,-1.9683774003,-1.4338083334|C,-0.7983833269,0.7864147459,0.677486223 9|C,-1.4175286937,-0.0340052038,-0.3970615552|C,-1.1677945112,2.047221 6097,0.9480327866|C,-2.4071288823,0.3931978802,-1.1931440294|H,-2.8484 153016,1.3778347288,-1.1187588178|H,-2.8450041373,-0.2091554263,-1.976 2034335|H,-1.9386280265,2.5747000937,0.4066268015|H,-0.715801378,2.643 2905245,1.7270573288|S,1.6188812717,0.1574948978,-0.4247622778|O,1.853 9130088,1.550551441,-0.6210399861|O,0.8190961497,-0.799935274,-1.20523 71921||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=5.905e-009 |RMSF=3.494e-006|Dipole=-0.236911,-0.4277168,0.5832079|PG=C01 [X(C8H8O 2S1)]||@ A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 24 15:34:05 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\product_exo_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2328550917,-1.273156842,1.5925274276 C,0,-0.3553239773,-2.0613109251,0.5821048 H,0,-0.2686767969,-3.1419652052,0.6083067243 H,0,0.7681565104,-1.760805751,2.4078028373 C,0,0.2573578956,0.1075971016,1.4606040457 H,0,0.7902657031,0.722592674,2.1864511959 C,0,-0.871189362,-1.4107246696,-0.5362615464 H,0,-1.1455492372,-1.9683774003,-1.4338083334 C,0,-0.7983833269,0.7864147459,0.6774862239 C,0,-1.4175286937,-0.0340052038,-0.3970615552 C,0,-1.1677945112,2.0472216097,0.9480327866 C,0,-2.4071288823,0.3931978802,-1.1931440294 H,0,-2.8484153016,1.3778347288,-1.1187588178 H,0,-2.8450041373,-0.2091554263,-1.9762034335 H,0,-1.9386280265,2.5747000937,0.4066268015 H,0,-0.715801378,2.6432905245,1.7270573288 S,0,1.6188812717,0.1574948978,-0.4247622778 O,0,1.8539130088,1.550551441,-0.6210399861 O,0,0.8190961497,-0.799935274,-1.2052371921 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.41 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0904 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3873 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0844 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.3929 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0904 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4794 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0917 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.4877 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.9177 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.487 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.3414 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.34 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.0796 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.08 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4263 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4716 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.3795 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.7077 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.5004 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.423 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 117.9556 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 120.9601 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.4426 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 119.6319 calculate D2E/DX2 analytically ! ! A9 A(6,5,9) 116.2524 calculate D2E/DX2 analytically ! ! A10 A(2,7,8) 120.9708 calculate D2E/DX2 analytically ! ! A11 A(2,7,10) 119.546 calculate D2E/DX2 analytically ! ! A12 A(2,7,19) 95.8783 calculate D2E/DX2 analytically ! ! A13 A(8,7,10) 117.2154 calculate D2E/DX2 analytically ! ! A14 A(8,7,19) 95.5895 calculate D2E/DX2 analytically ! ! A15 A(10,7,19) 93.5309 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 115.2458 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 121.4025 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 123.3451 calculate D2E/DX2 analytically ! ! A19 A(7,10,9) 115.1689 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 120.7075 calculate D2E/DX2 analytically ! ! A21 A(9,10,12) 124.1196 calculate D2E/DX2 analytically ! ! A22 A(9,11,15) 123.6918 calculate D2E/DX2 analytically ! ! A23 A(9,11,16) 123.2967 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 113.0091 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 123.4152 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 123.5076 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 113.0771 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.6947 calculate D2E/DX2 analytically ! ! A29 A(7,19,17) 120.0825 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.6174 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,7) -171.3866 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 172.0502 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 1.2809 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -174.2333 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 28.1672 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -1.6494 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,9) -159.2488 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,8) 167.1067 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,10) -30.4717 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,19) 66.9706 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,8) -3.6105 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,10) 158.811 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,19) -103.7467 calculate D2E/DX2 analytically ! ! D15 D(1,5,9,10) -27.2949 calculate D2E/DX2 analytically ! ! D16 D(1,5,9,11) 151.8035 calculate D2E/DX2 analytically ! ! D17 D(6,5,9,10) 174.1944 calculate D2E/DX2 analytically ! ! D18 D(6,5,9,11) -6.7071 calculate D2E/DX2 analytically ! ! D19 D(2,7,10,9) 29.3287 calculate D2E/DX2 analytically ! ! D20 D(2,7,10,12) -149.9773 calculate D2E/DX2 analytically ! ! D21 D(8,7,10,9) -167.6004 calculate D2E/DX2 analytically ! ! D22 D(8,7,10,12) 13.0935 calculate D2E/DX2 analytically ! ! D23 D(19,7,10,9) -69.4677 calculate D2E/DX2 analytically ! ! D24 D(19,7,10,12) 111.2262 calculate D2E/DX2 analytically ! ! D25 D(2,7,19,17) -64.2037 calculate D2E/DX2 analytically ! ! D26 D(8,7,19,17) 173.7997 calculate D2E/DX2 analytically ! ! D27 D(10,7,19,17) 55.9966 calculate D2E/DX2 analytically ! ! D28 D(5,9,10,7) -0.7338 calculate D2E/DX2 analytically ! ! D29 D(5,9,10,12) 178.5455 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,7) -179.8126 calculate D2E/DX2 analytically ! ! D31 D(11,9,10,12) -0.5333 calculate D2E/DX2 analytically ! ! D32 D(5,9,11,15) -179.4538 calculate D2E/DX2 analytically ! ! D33 D(5,9,11,16) 1.1386 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,15) -0.4299 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,16) -179.8376 calculate D2E/DX2 analytically ! ! D36 D(7,10,12,13) 178.8898 calculate D2E/DX2 analytically ! ! D37 D(7,10,12,14) -1.231 calculate D2E/DX2 analytically ! ! D38 D(9,10,12,13) -0.3515 calculate D2E/DX2 analytically ! ! D39 D(9,10,12,14) 179.5277 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,7) -105.696 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 0.232855 -1.273157 1.592527 2 6 0 -0.355324 -2.061311 0.582105 3 1 0 -0.268677 -3.141965 0.608307 4 1 0 0.768157 -1.760806 2.407803 5 6 0 0.257358 0.107597 1.460604 6 1 0 0.790266 0.722593 2.186451 7 6 0 -0.871189 -1.410725 -0.536262 8 1 0 -1.145549 -1.968377 -1.433808 9 6 0 -0.798383 0.786415 0.677486 10 6 0 -1.417529 -0.034005 -0.397062 11 6 0 -1.167795 2.047222 0.948033 12 6 0 -2.407129 0.393198 -1.193144 13 1 0 -2.848415 1.377835 -1.118759 14 1 0 -2.845004 -0.209155 -1.976203 15 1 0 -1.938628 2.574700 0.406627 16 1 0 -0.715801 2.643291 1.727057 17 16 0 1.618881 0.157495 -0.424762 18 8 0 1.853913 1.550551 -0.621040 19 8 0 0.819096 -0.799935 -1.205237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409998 0.000000 3 H 2.170868 1.084439 0.000000 4 H 1.090423 2.164644 2.494155 0.000000 5 C 1.387258 2.418946 3.400409 2.156161 0.000000 6 H 2.155567 3.411220 4.306589 2.493342 1.090442 7 C 2.401995 1.392883 2.161077 3.387850 2.750708 8 H 3.397358 2.167256 2.513254 4.296898 3.828243 9 C 2.478425 2.883564 3.964536 3.454906 1.479411 10 C 2.866658 2.489380 3.462664 3.953015 2.505238 11 C 3.660889 4.204052 5.277451 4.514411 2.460880 12 C 4.184043 3.658692 4.507281 5.262033 3.771397 13 H 4.886006 4.575605 5.483283 5.947041 4.232309 14 H 4.831269 4.021682 4.681723 5.889148 4.640757 15 H 4.574681 4.902065 5.958999 5.488898 3.466961 16 H 4.031948 4.855320 5.909375 4.696979 2.729062 17 S 2.835012 3.135979 3.939104 3.525200 2.326122 18 O 3.937136 4.401572 5.294940 4.617125 2.994052 19 O 2.897431 2.482926 3.155518 3.738974 2.871563 6 7 8 9 10 6 H 0.000000 7 C 3.837270 0.000000 8 H 4.908664 1.091714 0.000000 9 C 2.191998 2.511156 3.488118 0.000000 10 C 3.481571 1.487689 2.211473 1.486971 0.000000 11 C 2.668768 3.774718 4.668908 1.341378 2.490613 12 C 4.664064 2.458606 2.688223 2.498387 1.339984 13 H 4.959209 3.467678 3.767777 2.789069 2.135784 14 H 5.604555 2.722709 2.505434 3.495981 2.135896 15 H 3.747658 4.232266 4.965454 2.138104 2.778993 16 H 2.483619 4.645621 5.607427 2.134574 3.488870 17 S 2.797208 2.944859 3.630370 2.730139 3.042569 18 O 3.114301 4.025236 4.694702 3.050369 3.641884 19 O 3.717859 1.917722 2.297245 2.945742 2.498457 11 12 13 14 15 11 C 0.000000 12 C 2.975967 0.000000 13 H 2.746669 1.081562 0.000000 14 H 4.056529 1.080623 1.803818 0.000000 15 H 1.079601 2.745489 2.141728 3.774818 0.000000 16 H 1.080035 4.055993 3.774664 5.136545 1.800985 17 S 3.636096 4.105451 4.682691 4.740008 4.380635 18 O 3.440841 4.452331 4.731749 5.197390 4.060585 19 O 4.085414 3.439802 4.266240 3.790652 4.646645 16 17 18 19 16 H 0.000000 17 S 4.032400 0.000000 18 O 3.648434 1.426314 0.000000 19 O 4.775988 1.471554 2.633803 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 -0.217290 1.282694 1.585703 2 6 0 0.394081 2.055823 0.577441 3 1 0 0.330122 3.138126 0.600623 4 1 0 -0.747542 1.783495 2.396291 5 6 0 -0.270097 -0.097547 1.456739 6 1 0 -0.820670 -0.699407 2.180409 7 6 0 0.903462 1.391806 -0.535993 8 1 0 1.195473 1.941384 -1.432950 9 6 0 0.776215 -0.800387 0.682204 10 6 0 1.419650 0.004193 -0.390048 11 6 0 1.117100 -2.068062 0.958053 12 6 0 2.405241 -0.445724 -1.178555 13 1 0 2.825117 -1.439280 -1.099009 14 1 0 2.860915 0.145366 -1.960041 15 1 0 1.880174 -2.613000 0.422985 16 1 0 0.647470 -2.652581 1.735395 17 16 0 -1.619879 -0.123203 -0.437534 18 8 0 -1.882999 -1.511452 -0.632225 19 8 0 -0.794896 0.815247 -1.214827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954214 1.1016849 0.9364989 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.410618367784 2.423940689556 2.996543575984 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 0.744705855235 3.884943237538 1.091205029742 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 H3 Shell 3 S 6 bf 9 - 9 0.623840229035 5.930199441194 1.135013883995 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 H4 Shell 4 S 6 bf 10 - 10 -1.412650189830 3.370316427388 4.528334572683 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 C5 Shell 5 SP 6 bf 11 - 14 -0.510409606410 -0.184336926539 2.752837712948 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 H6 Shell 6 S 6 bf 15 - 15 -1.550841472782 -1.321687571161 4.120376023301 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 C7 Shell 7 SP 6 bf 16 - 19 1.707296048078 2.630131410537 -1.012879557096 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 H8 Shell 8 S 6 bf 20 - 20 2.259117330278 3.668684442708 -2.707883782962 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 C9 Shell 9 SP 6 bf 21 - 24 1.466832861224 -1.512512757147 1.289179519901 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 C10 Shell 10 SP 6 bf 25 - 28 2.682750208867 0.007923007278 -0.737083099865 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 29 - 32 2.111012169764 -3.908070693916 1.810457574204 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 C12 Shell 12 SP 6 bf 33 - 36 4.545246217575 -0.842296709082 -2.227146939270 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 H13 Shell 13 S 6 bf 37 - 37 5.338697043220 -2.719844940108 -2.076825653610 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 5.406346315322 0.274702268898 -3.703939947894 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 H15 Shell 15 S 6 bf 39 - 39 3.553014416825 -4.937854718461 0.799325908336 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 1.223541085421 -5.012651421477 3.279421500299 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 S17 Shell 17 SPD 6 bf 41 - 49 -3.061128419048 -0.232819165652 -0.826820127131 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 O18 Shell 18 SP 6 bf 50 - 53 -3.558351658570 -2.856229593310 -1.194731734506 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 O19 Shell 19 SP 6 bf 54 - 57 -1.502136137932 1.540593989822 -2.295691186662 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 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 349.5561773642 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\EXO\product_exo_TS.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540243114E-02 A.U. after 2 cycles NFock= 1 Conv=0.78D-09 -V/T= 1.0003 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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.81D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07130 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77213 -0.74856 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51866 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01506 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27503 0.28501 Alpha virt. eigenvalues -- 0.29041 0.29769 0.32658 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07130 -1.01435 -0.99006 1 1 C 1S 0.09749 -0.28304 -0.16292 0.39603 -0.11295 2 1PX 0.00429 -0.03996 -0.03124 0.01927 0.03160 3 1PY -0.03261 0.04336 0.03444 0.00732 0.12226 4 1PZ -0.03771 0.08731 0.03376 -0.06432 -0.04833 5 2 C 1S 0.07804 -0.28543 -0.14942 0.33857 0.18679 6 1PX -0.00905 0.00756 -0.01285 -0.05063 0.06062 7 1PY -0.04382 0.11364 0.05611 -0.06453 -0.01343 8 1PZ -0.00471 0.01955 -0.00359 0.05452 -0.11477 9 3 H 1S 0.01823 -0.08181 -0.04334 0.12602 0.07647 10 4 H 1S 0.02571 -0.08306 -0.04976 0.15432 -0.04954 11 5 C 1S 0.13612 -0.25191 -0.18784 0.16745 -0.33901 12 1PX 0.00151 -0.06303 -0.05363 -0.03941 -0.04870 13 1PY 0.01139 -0.07125 -0.01116 0.16972 0.05826 14 1PZ -0.05514 0.04925 0.02276 0.03358 0.00313 15 6 H 1S 0.04511 -0.06917 -0.06749 0.04976 -0.16007 16 7 C 1S 0.08536 -0.30692 -0.16302 0.07351 0.37936 17 1PX -0.02478 0.03349 -0.03792 -0.08472 0.03942 18 1PY -0.03190 0.05141 0.02827 0.11763 -0.01500 19 1PZ 0.02667 -0.07936 -0.05411 0.10506 0.00060 20 8 H 1S 0.02076 -0.09669 -0.05225 0.00664 0.17540 21 9 C 1S 0.12207 -0.26232 -0.25376 -0.26367 -0.35632 22 1PX -0.03359 0.00494 -0.00988 -0.11117 0.06790 23 1PY 0.03008 -0.07158 -0.01764 0.11332 0.12600 24 1PZ -0.01255 0.01808 0.00649 0.07668 -0.13454 25 10 C 1S 0.09645 -0.29672 -0.24430 -0.34324 0.25805 26 1PX -0.03862 0.04826 -0.00092 -0.09987 0.08174 27 1PY 0.00440 -0.03579 0.00904 0.13125 0.13772 28 1PZ 0.01846 -0.03499 -0.02842 0.05448 -0.14816 29 11 C 1S 0.04180 -0.10383 -0.14568 -0.28322 -0.36017 30 1PX -0.01342 0.01276 0.01491 -0.00348 0.05875 31 1PY 0.02797 -0.06514 -0.07021 -0.08495 -0.10814 32 1PZ -0.00763 0.01556 0.01750 0.04936 -0.00807 33 12 C 1S 0.02797 -0.12919 -0.14400 -0.36941 0.27120 34 1PX -0.01889 0.05783 0.04949 0.08634 -0.05893 35 1PY 0.00558 -0.02880 -0.01938 -0.01330 0.08017 36 1PZ 0.01252 -0.04591 -0.04695 -0.07873 0.02174 37 13 H 1S 0.00938 -0.04275 -0.05452 -0.15694 0.07423 38 14 H 1S 0.00801 -0.04389 -0.04803 -0.13013 0.12840 39 15 H 1S 0.01221 -0.03655 -0.05409 -0.13036 -0.11569 40 16 H 1S 0.01454 -0.03217 -0.04942 -0.09147 -0.15500 41 17 S 1S 0.61123 0.09345 0.11898 -0.00070 -0.01377 42 1PX 0.10430 -0.14114 0.14525 -0.02203 -0.02975 43 1PY -0.13463 -0.27103 0.30292 -0.02927 -0.03422 44 1PZ -0.12866 -0.01760 -0.14967 0.05175 -0.03983 45 1D 0 -0.03979 -0.02146 0.01106 -0.00166 -0.00920 46 1D+1 -0.02005 0.00938 -0.03634 0.00885 -0.00191 47 1D-1 -0.01504 0.02117 -0.04637 0.00978 0.00683 48 1D+2 -0.05953 -0.04308 0.01940 -0.00414 -0.00795 49 1D-2 0.05834 0.00222 0.02864 -0.00223 0.00450 50 18 O 1S 0.47372 0.42960 -0.33874 0.05215 0.09466 51 1PX 0.07183 0.01584 -0.00628 -0.00253 -0.00488 52 1PY 0.25716 0.15231 -0.07579 0.01189 0.02035 53 1PZ 0.02072 0.02008 -0.03886 0.01027 -0.00905 54 19 O 1S 0.37400 -0.27270 0.59733 -0.10084 0.01964 55 1PX -0.09385 -0.01978 -0.13298 0.02326 0.05904 56 1PY -0.16058 0.01286 -0.12036 0.03726 0.02318 57 1PZ 0.11540 -0.08210 0.09269 0.00980 0.00276 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84810 -0.77213 -0.74856 -0.71659 1 1 C 1S 0.29885 0.26215 -0.04291 -0.15155 0.21146 2 1PX -0.07640 0.01645 -0.08188 0.01035 -0.11087 3 1PY 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0.13450 23 1PY 0.15773 -0.24438 -0.14890 -0.02419 -0.07245 24 1PZ -0.02110 0.00192 0.22554 0.04806 -0.10414 25 10 C 1S 0.11451 -0.15043 -0.23551 -0.10154 0.18764 26 1PX 0.15811 0.17228 0.10641 0.04912 -0.04398 27 1PY -0.10554 -0.14101 0.17721 0.00802 0.17910 28 1PZ -0.11530 -0.08506 -0.21664 -0.03619 -0.06269 29 11 C 1S -0.31329 0.32634 0.18663 -0.00408 0.24494 30 1PX 0.01844 0.05540 -0.03897 -0.02796 0.09315 31 1PY -0.03381 -0.06698 -0.13312 -0.01898 -0.20258 32 1PZ 0.00026 -0.01790 0.10705 0.02079 0.00350 33 12 C 1S 0.37685 0.25397 0.17504 0.10574 -0.22437 34 1PX -0.01631 0.06092 0.11023 0.06740 -0.15782 35 1PY 0.00806 -0.06975 0.04454 -0.01528 0.12657 36 1PZ 0.01200 -0.02090 -0.14253 -0.05522 0.09119 37 13 H 1S 0.16068 0.17272 0.08385 0.07088 -0.19841 38 14 H 1S 0.16671 0.11899 0.18433 0.08561 -0.14790 39 15 H 1S -0.12192 0.20297 0.08704 -0.00993 0.20651 40 16 H 1S -0.13800 0.15017 0.18448 0.01930 0.16159 41 17 S 1S 0.04864 -0.00907 -0.07807 0.48626 0.16506 42 1PX 0.00662 -0.04609 -0.00324 0.00171 -0.02102 43 1PY 0.02472 0.02005 -0.01874 0.05946 0.01555 44 1PZ 0.02891 -0.06762 0.04455 0.06961 -0.00788 45 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 46 1D+1 0.00058 -0.00780 0.00486 0.00258 -0.00358 47 1D-1 -0.00381 -0.00578 0.00430 -0.00638 0.00474 48 1D+2 0.00293 -0.01172 -0.00243 0.00998 0.00393 49 1D-2 -0.00062 0.00757 -0.00103 -0.00606 0.00179 50 18 O 1S -0.05661 0.04160 0.08336 -0.46897 -0.14902 51 1PX -0.00089 -0.01636 -0.00748 0.04831 0.00597 52 1PY 0.00395 0.00394 -0.03595 0.22338 0.09507 53 1PZ 0.00642 -0.01891 0.01486 0.05227 0.00176 54 19 O 1S -0.05035 0.05063 0.13611 -0.46260 -0.15584 55 1PX -0.06767 -0.08124 0.09728 -0.18357 -0.01973 56 1PY -0.04205 0.00060 0.08567 -0.16091 -0.08155 57 1PZ -0.00740 -0.02126 -0.03073 0.16083 0.04598 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54655 1 1 C 1S 0.02568 -0.00267 0.16628 -0.06200 0.01402 2 1PX -0.13849 0.17871 -0.07018 -0.10980 0.13513 3 1PY 0.20481 0.20115 0.15776 0.16872 -0.05283 4 1PZ 0.27302 -0.11690 0.09397 -0.12454 -0.11955 5 2 C 1S 0.05135 0.05342 -0.17606 0.04414 0.02460 6 1PX -0.00548 -0.04675 -0.10273 -0.22723 -0.02606 7 1PY 0.37516 -0.04625 -0.13180 0.11022 -0.09771 8 1PZ 0.05537 0.27908 0.07090 0.06432 0.05882 9 3 H 1S 0.26500 0.00273 -0.17103 0.10617 -0.05227 10 4 H 1S 0.25635 -0.05640 0.20647 -0.00557 -0.12396 11 5 C 1S 0.02497 -0.03170 -0.19434 0.00665 0.01798 12 1PX -0.08844 0.18966 0.13261 -0.20726 0.09521 13 1PY -0.22099 -0.18518 0.05542 -0.16346 0.04556 14 1PZ 0.17324 -0.10051 -0.16701 -0.14020 0.00417 15 6 H 1S 0.18973 -0.04821 -0.23819 0.07842 -0.03627 16 7 C 1S 0.01776 -0.08538 0.12934 -0.10512 -0.04556 17 1PX 0.14263 0.14219 -0.02168 -0.21243 -0.05809 18 1PY 0.10346 -0.26797 -0.00727 -0.15059 0.01230 19 1PZ -0.22024 0.05080 -0.25301 -0.11520 -0.01718 20 8 H 1S 0.18596 -0.13225 0.20933 -0.07816 -0.01424 21 9 C 1S 0.10777 -0.00379 0.20186 -0.07755 -0.01245 22 1PX 0.01861 -0.20455 -0.02367 -0.15948 0.02568 23 1PY -0.13194 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1PY 0.22106 0.01620 -0.22153 -0.05164 0.07817 44 1PZ 0.22384 0.05499 -0.19173 0.01759 -0.04096 45 1D 0 -0.02786 -0.01573 0.01900 0.00639 0.01883 46 1D+1 0.00696 0.00167 -0.01655 -0.00018 0.00072 47 1D-1 -0.03848 -0.01423 0.04613 0.00329 -0.00695 48 1D+2 -0.01768 -0.01379 0.01099 -0.00041 0.02012 49 1D-2 0.04269 0.02791 -0.04996 -0.00846 0.00593 50 18 O 1S 0.15553 -0.02207 -0.11524 -0.02899 0.04481 51 1PX -0.18853 -0.15504 0.36803 0.03625 -0.13905 52 1PY -0.18133 0.07417 0.10730 0.03689 -0.07096 53 1PZ 0.18303 0.09341 -0.19444 0.02584 -0.06800 54 19 O 1S -0.03161 0.06169 -0.01911 0.03926 -0.03518 55 1PX -0.14945 -0.02179 0.22508 0.03985 -0.08638 56 1PY 0.22481 0.11550 -0.27626 -0.01796 -0.03499 57 1PZ 0.30935 0.03265 -0.14433 -0.08264 -0.03473 21 22 23 24 25 O O O O O Eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42618 1 1 C 1S 0.01884 0.01849 -0.02196 -0.01486 -0.01092 2 1PX 0.12863 -0.08663 0.06717 0.07189 -0.16963 3 1PY 0.04819 0.24696 0.00831 0.03780 -0.07971 4 1PZ 0.11678 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0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.610817 Mulliken charges: 1 1 C -0.005652 2 C -0.339813 3 H 0.166727 4 H 0.136605 5 C -0.345825 6 H 0.167763 7 C 0.122791 8 H 0.143174 9 C 0.069587 10 C -0.021877 11 C -0.358022 12 C -0.319858 13 H 0.161127 14 H 0.156596 15 H 0.158950 16 H 0.161015 17 S 1.169936 18 O -0.612407 19 O -0.610817 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130953 2 C -0.173086 5 C -0.178063 7 C 0.265965 9 C 0.069587 10 C -0.021877 11 C -0.038057 12 C -0.002136 17 S 1.169936 18 O -0.612407 19 O -0.610817 APT charges: 1 1 C 0.316065 2 C -0.749297 3 H 0.217136 4 H 0.156105 5 C -0.604829 6 H 0.180105 7 C 0.317608 8 H 0.142611 9 C 0.124554 10 C -0.021317 11 C -0.441902 12 C -0.384186 13 H 0.162698 14 H 0.211947 15 H 0.158399 16 H 0.213618 17 S 1.197283 18 O -0.678061 19 O -0.518532 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472170 2 C -0.532161 5 C -0.424724 7 C 0.460219 9 C 0.124554 10 C -0.021317 11 C -0.069885 12 C -0.009541 17 S 1.197283 18 O -0.678061 19 O -0.518532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6152 Y= 1.0777 Z= 1.4839 Tot= 1.9344 N-N= 3.495561773642D+02 E-N=-6.274461946692D+02 KE=-3.453929163738D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168410 -0.927397 2 O -1.107198 -1.027393 3 O -1.071303 -0.931020 4 O -1.014351 -1.021955 5 O -0.990055 -1.003302 6 O -0.899023 -0.909157 7 O -0.848098 -0.862476 8 O -0.772126 -0.773489 9 O -0.748556 -0.638221 10 O -0.716585 -0.719283 11 O -0.633576 -0.629357 12 O -0.607322 -0.580555 13 O -0.601203 -0.604247 14 O -0.586708 -0.497793 15 O -0.546549 -0.405685 16 O -0.539330 -0.464981 17 O -0.525061 -0.511741 18 O -0.518664 -0.434583 19 O -0.510340 -0.528875 20 O -0.490992 -0.485149 21 O -0.471887 -0.380339 22 O -0.454004 -0.435128 23 O -0.443490 -0.394785 24 O -0.433309 -0.382284 25 O -0.426182 -0.355308 26 O -0.402672 -0.386097 27 O -0.369111 -0.361200 28 O -0.350114 -0.281335 29 O -0.307679 -0.336508 30 V -0.030763 -0.281999 31 V -0.015056 -0.177731 32 V 0.022349 -0.140878 33 V 0.028398 -0.244955 34 V 0.044693 -0.247388 35 V 0.084177 -0.211976 36 V 0.101580 -0.068065 37 V 0.133936 -0.221185 38 V 0.138736 -0.224532 39 V 0.152075 -0.239696 40 V 0.166337 -0.180793 41 V 0.173050 -0.214227 42 V 0.188411 -0.249076 43 V 0.195937 -0.212911 44 V 0.208032 -0.210139 45 V 0.209867 -0.233946 46 V 0.211692 -0.217194 47 V 0.214690 -0.225417 48 V 0.219741 -0.241892 49 V 0.222780 -0.243501 50 V 0.227007 -0.244665 51 V 0.228419 -0.232245 52 V 0.238946 -0.253145 53 V 0.275026 -0.067954 54 V 0.285013 -0.126671 55 V 0.290412 -0.107169 56 V 0.297694 -0.108781 57 V 0.326576 -0.045358 Total kinetic energy from orbitals=-3.453929163738D+01 Exact polarizability: 93.842 11.196 130.089 -19.067 -6.229 92.220 Approx polarizability: 69.741 17.904 123.310 -17.772 -5.513 75.227 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 --- -482.9600 -1.0511 -0.6270 -0.0247 0.1634 0.7191 Low frequencies --- 2.0291 53.3932 97.6075 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9102077 14.0328798 46.6148635 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 -- -482.9600 53.3932 97.6075 Red. masses -- 9.3153 4.0846 6.4754 Frc consts -- 1.2802 0.0069 0.0363 IR Inten -- 36.8316 0.2383 1.9945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.05 -0.04 -0.01 0.03 -0.07 -0.11 -0.02 2 6 0.07 0.02 -0.07 0.02 -0.01 0.07 -0.05 -0.06 0.03 3 1 -0.28 0.01 -0.07 0.07 -0.01 0.10 -0.07 -0.07 0.07 4 1 -0.22 0.06 -0.16 -0.07 -0.02 0.01 -0.13 -0.16 -0.03 5 6 0.24 0.05 0.29 -0.05 -0.01 0.01 -0.02 -0.11 -0.07 6 1 0.11 -0.02 0.13 -0.08 -0.02 -0.03 -0.04 -0.16 -0.13 7 6 0.45 0.19 0.24 0.02 0.00 0.06 0.02 -0.01 0.03 8 1 0.31 0.08 0.14 0.06 0.03 0.08 0.03 0.03 0.06 9 6 0.01 0.02 0.00 0.01 0.01 0.07 0.11 -0.02 0.01 10 6 0.02 0.04 0.02 -0.07 -0.04 -0.02 0.06 0.00 0.00 11 6 -0.01 0.00 -0.02 0.15 0.08 0.21 0.32 0.06 0.14 12 6 -0.02 -0.02 -0.01 -0.25 -0.14 -0.19 0.07 0.05 -0.02 13 1 -0.11 -0.06 -0.09 -0.35 -0.19 -0.28 0.10 0.06 -0.04 14 1 0.03 0.00 0.03 -0.32 -0.17 -0.25 0.04 0.07 -0.01 15 1 -0.05 -0.01 -0.06 0.21 0.10 0.28 0.45 0.16 0.24 16 1 0.01 0.01 0.00 0.21 0.12 0.28 0.38 0.05 0.17 17 16 -0.07 -0.02 -0.13 0.02 0.01 -0.04 -0.03 0.06 -0.05 18 8 -0.04 -0.01 0.01 0.13 0.00 -0.14 -0.41 0.12 0.07 19 8 -0.36 -0.13 -0.14 0.00 0.09 0.02 0.10 -0.09 -0.08 4 5 6 A A A Frequencies -- 146.6900 181.2600 222.1754 Red. masses -- 6.8147 10.3118 5.5517 Frc consts -- 0.0864 0.1996 0.1615 IR Inten -- 5.2146 0.3194 14.9397 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 -0.04 0.12 0.16 0.09 0.03 -0.02 0.09 2 6 0.08 -0.05 -0.10 0.03 0.12 0.01 -0.22 -0.05 -0.09 3 1 0.10 -0.04 -0.13 0.04 0.12 -0.03 -0.38 -0.06 -0.21 4 1 0.18 0.04 -0.03 0.20 0.18 0.12 0.07 0.00 0.10 5 6 0.06 -0.01 0.00 0.11 0.14 0.15 0.22 -0.03 0.28 6 1 0.07 0.03 0.04 0.18 0.20 0.24 0.30 -0.02 0.34 7 6 -0.04 -0.09 -0.12 -0.04 0.06 0.00 -0.22 -0.10 -0.07 8 1 -0.12 -0.16 -0.19 -0.07 0.04 -0.02 -0.19 -0.12 -0.08 9 6 0.04 -0.04 0.01 0.02 0.10 0.08 0.06 -0.05 0.12 10 6 0.01 -0.07 -0.03 -0.01 0.07 0.04 -0.08 -0.05 0.04 11 6 0.14 0.02 0.13 -0.12 0.04 -0.03 0.03 -0.10 -0.01 12 6 0.20 0.00 0.17 -0.11 0.03 -0.06 -0.06 0.00 0.04 13 1 0.32 0.06 0.32 -0.13 0.02 -0.09 0.07 0.06 0.13 14 1 0.24 -0.01 0.18 -0.18 0.00 -0.12 -0.17 -0.02 -0.03 15 1 0.16 0.01 0.17 -0.23 -0.02 -0.13 -0.11 -0.12 -0.20 16 1 0.21 0.07 0.21 -0.11 0.05 -0.02 0.15 -0.11 0.04 17 16 -0.14 0.01 0.08 0.14 -0.21 0.03 0.05 0.10 -0.05 18 8 0.00 0.03 -0.33 -0.39 -0.03 -0.39 0.05 0.11 -0.04 19 8 -0.25 0.14 0.13 0.14 -0.14 0.12 0.04 0.03 -0.16 7 8 9 A A A Frequencies -- 252.8230 296.5957 327.8734 Red. masses -- 4.6267 11.4217 3.0706 Frc consts -- 0.1742 0.5920 0.1945 IR Inten -- 13.9195 40.5981 16.2663 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 0.16 -0.13 -0.01 -0.11 -0.02 -0.04 -0.03 2 6 0.18 -0.01 0.12 -0.07 0.00 -0.07 -0.02 -0.03 -0.03 3 1 0.38 -0.01 0.24 -0.13 0.00 -0.10 -0.06 -0.03 -0.04 4 1 0.47 0.01 0.30 -0.29 -0.01 -0.22 -0.05 -0.05 -0.04 5 6 -0.02 0.02 0.03 0.03 -0.02 0.01 0.01 -0.03 -0.04 6 1 -0.10 0.04 -0.03 0.02 -0.02 0.00 0.00 -0.03 -0.04 7 6 -0.13 0.00 -0.03 -0.01 0.00 -0.05 0.03 -0.03 0.01 8 1 -0.21 0.01 -0.05 0.11 0.00 -0.01 0.04 -0.03 0.02 9 6 -0.10 -0.01 -0.03 0.02 -0.02 0.01 0.02 -0.06 -0.02 10 6 -0.13 -0.01 -0.05 -0.03 -0.01 -0.02 0.01 -0.05 -0.02 11 6 0.00 0.04 0.10 0.04 -0.03 -0.06 -0.16 -0.06 0.20 12 6 0.00 0.11 0.05 0.00 -0.15 0.10 0.04 0.19 -0.12 13 1 0.11 0.16 0.08 -0.05 -0.16 0.27 0.21 0.25 -0.31 14 1 0.02 0.18 0.11 0.11 -0.27 0.07 -0.10 0.40 -0.06 15 1 -0.01 0.02 0.12 0.01 -0.01 -0.12 -0.19 -0.27 0.37 16 1 0.07 0.11 0.20 0.10 -0.06 -0.04 -0.32 0.15 0.26 17 16 -0.01 -0.05 -0.17 0.27 -0.12 -0.13 0.09 0.00 0.06 18 8 -0.02 -0.07 0.10 -0.20 -0.04 0.21 -0.02 0.03 -0.01 19 8 -0.04 0.03 -0.08 -0.21 0.50 0.21 -0.08 0.03 -0.07 10 11 12 A A A Frequencies -- 335.0056 401.4667 427.4604 Red. masses -- 7.2782 2.5835 3.0202 Frc consts -- 0.4813 0.2453 0.3251 IR Inten -- 72.0574 0.0324 2.6809 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.06 -0.08 0.06 -0.12 0.06 0.00 0.01 2 6 -0.01 -0.02 0.03 0.16 0.02 0.00 0.05 0.01 0.03 3 1 0.00 -0.02 0.12 0.40 0.03 0.05 0.10 0.02 0.05 4 1 0.19 -0.05 0.16 -0.27 0.14 -0.28 0.11 -0.02 0.05 5 6 -0.15 -0.03 -0.06 -0.04 0.03 0.05 -0.05 0.00 -0.10 6 1 -0.15 -0.05 -0.07 -0.09 0.11 0.07 -0.17 0.00 -0.19 7 6 0.01 0.09 -0.01 0.02 -0.06 0.00 -0.05 -0.02 -0.01 8 1 -0.01 0.11 0.01 0.07 -0.12 -0.03 -0.16 -0.08 -0.08 9 6 -0.16 0.00 -0.11 -0.06 -0.07 0.11 0.17 0.04 0.16 10 6 -0.15 0.04 -0.07 -0.11 -0.08 0.06 0.14 0.07 0.18 11 6 0.08 0.08 -0.06 0.10 -0.07 -0.07 -0.01 -0.05 -0.04 12 6 -0.03 -0.11 0.16 -0.06 0.13 0.02 -0.06 -0.02 -0.01 13 1 -0.21 -0.19 0.31 0.15 0.21 -0.11 0.09 0.05 0.14 14 1 0.26 -0.23 0.25 -0.21 0.30 0.05 -0.38 -0.19 -0.32 15 1 0.17 0.21 -0.08 0.07 0.10 -0.30 0.17 0.05 0.12 16 1 0.24 0.02 -0.02 0.32 -0.24 -0.07 -0.36 -0.24 -0.39 17 16 0.21 0.01 0.19 0.02 0.00 0.02 0.00 -0.01 0.00 18 8 -0.01 0.08 -0.07 0.00 0.01 -0.01 -0.02 -0.01 0.00 19 8 -0.16 -0.08 -0.30 -0.01 -0.01 -0.02 -0.12 0.02 -0.12 13 14 15 A A A Frequencies -- 455.3229 490.9890 550.0991 Red. masses -- 2.7440 3.6158 3.3718 Frc consts -- 0.3352 0.5136 0.6012 IR Inten -- 7.1843 3.2526 3.2729 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 -0.02 0.00 -0.05 -0.15 -0.04 0.17 0.09 2 6 -0.11 0.10 -0.12 0.06 0.17 0.05 -0.06 0.12 0.10 3 1 -0.42 0.08 -0.26 0.19 0.16 0.26 0.00 0.13 -0.07 4 1 0.42 -0.03 0.17 -0.21 -0.17 -0.21 -0.08 0.03 0.13 5 6 -0.05 0.00 -0.08 0.16 -0.06 -0.09 0.06 0.14 -0.14 6 1 -0.08 0.10 -0.02 0.16 -0.03 -0.05 0.02 0.13 -0.17 7 6 0.08 0.04 0.03 -0.07 0.17 -0.01 -0.08 -0.10 0.17 8 1 0.16 -0.07 -0.01 -0.09 0.14 -0.03 -0.10 -0.10 0.16 9 6 -0.09 -0.13 -0.01 0.12 -0.11 -0.04 0.06 -0.06 -0.01 10 6 -0.02 0.00 0.13 -0.12 0.12 -0.01 0.07 -0.10 -0.01 11 6 0.07 -0.09 0.01 -0.01 -0.14 0.08 0.05 -0.07 -0.02 12 6 -0.08 0.06 0.03 -0.10 -0.01 0.12 0.07 -0.06 -0.04 13 1 -0.22 -0.02 -0.24 -0.23 -0.06 0.32 -0.15 -0.18 -0.31 14 1 0.01 0.21 0.20 0.06 -0.19 0.08 0.31 0.09 0.21 15 1 0.26 0.07 0.12 -0.18 -0.39 0.10 -0.23 -0.20 -0.30 16 1 0.04 -0.21 -0.10 -0.04 0.09 0.24 0.34 0.04 0.24 17 16 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.01 0.00 18 8 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 19 8 0.02 0.01 0.05 0.03 -0.03 -0.01 -0.06 0.02 -0.08 16 17 18 A A A Frequencies -- 596.8191 603.7362 720.9651 Red. masses -- 1.1846 1.4056 3.5496 Frc consts -- 0.2486 0.3019 1.0871 IR Inten -- 5.4527 5.3297 5.5872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.01 -0.01 0.05 0.03 0.02 0.02 0.07 2 6 0.02 0.02 0.02 -0.04 0.05 0.02 -0.04 -0.05 -0.02 3 1 0.13 0.02 0.04 -0.03 0.05 -0.02 -0.10 -0.05 -0.05 4 1 -0.11 0.02 -0.05 0.01 0.00 0.07 0.06 0.02 0.09 5 6 0.06 0.02 0.04 0.03 0.05 -0.03 -0.02 0.03 -0.07 6 1 0.15 0.03 0.12 0.08 0.05 0.02 -0.27 -0.03 -0.31 7 6 -0.05 -0.02 0.00 0.02 0.00 0.07 0.07 0.03 -0.02 8 1 -0.08 -0.02 -0.01 0.13 0.04 0.13 0.32 0.15 0.14 9 6 -0.02 -0.02 -0.04 -0.04 -0.05 -0.06 0.22 0.08 0.20 10 6 0.00 -0.01 -0.01 -0.05 -0.06 -0.07 -0.24 -0.09 -0.20 11 6 0.01 0.00 0.00 0.02 -0.02 0.00 -0.01 -0.03 -0.01 12 6 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.03 0.03 13 1 -0.20 -0.12 -0.20 0.48 0.21 0.43 -0.06 0.00 0.00 14 1 0.24 0.09 0.20 -0.37 -0.21 -0.38 0.30 0.16 0.31 15 1 0.43 0.19 0.42 0.21 0.07 0.19 0.03 -0.02 0.03 16 1 -0.39 -0.18 -0.36 -0.12 -0.09 -0.13 -0.30 -0.17 -0.30 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 -0.02 0.03 19 20 21 A A A Frequencies -- 779.3066 823.6098 840.7444 Red. masses -- 1.4035 5.1094 2.8429 Frc consts -- 0.5022 2.0420 1.1839 IR Inten -- 112.2606 0.7752 1.6303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.04 0.14 -0.15 -0.23 -0.04 0.03 0.01 2 6 -0.06 -0.01 -0.02 0.00 0.30 0.04 -0.06 0.05 -0.02 3 1 0.44 0.01 0.22 -0.25 0.26 0.07 0.30 0.07 0.31 4 1 0.35 -0.04 0.23 0.13 -0.26 -0.14 0.22 0.12 0.13 5 6 0.00 -0.02 0.00 -0.09 -0.17 0.09 -0.12 0.01 0.11 6 1 0.37 0.03 0.33 0.05 -0.03 0.30 -0.28 0.10 0.06 7 6 0.03 0.00 -0.01 -0.08 -0.03 0.18 -0.01 0.15 -0.07 8 1 0.49 0.13 0.21 -0.19 -0.15 0.06 -0.17 0.21 -0.08 9 6 0.01 0.02 0.01 0.00 0.12 0.12 -0.04 -0.10 0.09 10 6 0.01 0.00 0.02 -0.02 -0.14 -0.10 0.09 0.04 -0.10 11 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 0.07 12 6 0.00 0.00 0.01 0.10 -0.08 -0.06 0.12 -0.01 -0.12 13 1 -0.03 -0.01 -0.05 0.27 0.00 -0.16 -0.01 -0.07 0.04 14 1 -0.01 0.02 0.01 0.07 0.08 0.03 0.29 -0.25 -0.18 15 1 -0.05 -0.02 -0.03 -0.07 0.26 -0.17 0.05 0.04 -0.09 16 1 0.00 0.02 0.01 -0.03 -0.04 -0.11 0.21 -0.39 -0.01 17 16 -0.03 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 18 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 19 8 0.02 0.07 -0.08 0.00 0.01 -0.03 -0.03 -0.04 0.03 22 23 24 A A A Frequencies -- 856.0852 916.8031 947.1566 Red. masses -- 2.6349 1.4186 1.5577 Frc consts -- 1.1378 0.7025 0.8233 IR Inten -- 6.6395 2.7877 7.9020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.04 -0.07 0.02 -0.03 0.02 0.00 -0.04 2 6 -0.09 0.02 -0.07 0.08 -0.04 0.05 0.02 0.01 -0.02 3 1 0.68 0.04 0.28 -0.35 -0.05 -0.21 0.06 0.01 -0.19 4 1 0.38 -0.10 0.27 0.28 0.01 0.21 0.06 0.08 -0.06 5 6 0.03 0.00 -0.05 -0.07 0.01 -0.06 -0.03 -0.02 0.05 6 1 0.03 -0.06 -0.10 0.56 0.07 0.48 -0.18 0.02 -0.04 7 6 -0.02 -0.06 0.04 0.03 0.00 0.01 -0.03 -0.12 0.07 8 1 -0.06 -0.17 -0.04 -0.26 -0.04 -0.10 0.29 -0.09 0.18 9 6 0.03 0.04 -0.03 0.03 0.00 0.03 0.00 0.00 -0.01 10 6 -0.01 -0.03 0.05 -0.02 0.01 -0.02 0.00 0.04 0.00 11 6 0.00 0.05 -0.03 0.01 -0.02 0.01 0.02 0.00 -0.03 12 6 -0.03 -0.01 0.03 -0.01 0.03 -0.01 -0.01 0.13 -0.06 13 1 0.02 0.01 -0.08 -0.09 0.00 0.12 -0.42 -0.06 0.45 14 1 -0.09 0.11 0.08 0.09 -0.07 -0.01 0.36 -0.39 -0.17 15 1 -0.05 -0.04 0.01 -0.05 -0.03 -0.06 -0.01 -0.14 0.09 16 1 -0.06 0.15 0.02 0.01 -0.07 -0.02 -0.08 0.14 0.03 17 16 0.05 0.01 -0.05 0.01 0.00 -0.02 0.00 0.00 0.00 18 8 0.04 0.14 0.01 0.01 0.04 0.01 0.00 0.01 0.00 19 8 -0.10 -0.14 0.13 -0.02 -0.03 0.02 -0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 949.8980 980.5321 989.3976 Red. masses -- 1.5537 1.5749 1.5624 Frc consts -- 0.8260 0.8921 0.9011 IR Inten -- 4.4835 2.6602 47.8461 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.01 -0.12 0.00 -0.07 -0.05 0.00 -0.05 2 6 -0.02 -0.03 0.00 0.03 0.00 0.01 0.10 0.01 0.05 3 1 0.06 -0.03 0.04 -0.05 0.00 -0.08 -0.39 -0.01 -0.15 4 1 -0.23 -0.15 -0.10 0.53 -0.09 0.39 0.24 -0.01 0.14 5 6 0.08 0.01 -0.10 0.11 0.00 0.03 0.03 0.00 0.02 6 1 0.19 -0.03 -0.02 -0.31 -0.12 -0.39 -0.16 -0.01 -0.14 7 6 -0.01 -0.03 0.00 0.04 -0.02 0.03 -0.12 0.01 -0.06 8 1 0.16 0.02 0.09 -0.31 -0.15 -0.18 0.63 0.27 0.35 9 6 -0.03 0.02 0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.01 10 6 0.01 0.01 0.01 -0.02 0.00 0.00 0.03 0.01 0.01 11 6 -0.11 0.03 0.10 -0.04 0.01 0.02 -0.01 -0.01 0.00 12 6 -0.01 0.05 -0.01 -0.02 0.02 0.00 0.02 -0.04 0.02 13 1 -0.15 -0.02 0.13 -0.03 0.02 0.11 0.07 -0.02 -0.20 14 1 0.10 -0.12 -0.06 0.03 -0.03 0.00 -0.11 0.08 0.01 15 1 0.05 0.56 -0.33 0.07 0.21 -0.04 0.03 0.05 0.00 16 1 0.30 -0.45 -0.08 0.11 -0.11 0.01 0.07 -0.02 0.03 17 16 0.00 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 -0.01 18 8 0.00 0.02 0.00 -0.01 -0.05 -0.01 0.01 0.05 0.00 19 8 -0.01 -0.02 0.01 0.04 0.04 -0.03 -0.04 -0.04 0.02 28 29 30 A A A Frequencies -- 1028.5577 1039.6172 1138.6286 Red. masses -- 1.3860 1.3606 1.5365 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0721 102.8877 7.8837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.11 2 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 0.02 3 1 -0.02 0.00 -0.01 0.01 0.00 -0.01 -0.08 -0.12 0.23 4 1 0.03 -0.01 0.02 0.02 0.00 0.01 0.11 0.05 -0.10 5 6 0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 -0.04 6 1 -0.06 -0.01 -0.06 -0.03 -0.01 -0.03 -0.27 0.59 0.16 7 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 8 1 0.04 0.01 0.02 -0.06 -0.01 -0.02 -0.33 0.47 0.25 9 6 -0.04 -0.02 -0.04 -0.01 0.00 -0.01 -0.03 0.00 0.04 10 6 0.02 0.01 0.02 -0.04 -0.02 -0.03 0.01 0.02 -0.01 11 6 0.11 0.05 0.11 0.04 0.02 0.03 0.01 0.01 -0.02 12 6 -0.04 -0.02 -0.04 0.11 0.06 0.11 0.00 0.00 0.00 13 1 0.16 0.08 0.14 -0.45 -0.22 -0.42 0.00 0.00 0.01 14 1 0.14 0.08 0.14 -0.44 -0.23 -0.43 -0.02 0.03 0.01 15 1 -0.45 -0.20 -0.43 -0.15 -0.07 -0.15 0.00 -0.02 0.02 16 1 -0.44 -0.22 -0.43 -0.16 -0.07 -0.15 -0.06 0.09 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 31 32 33 A A A Frequencies -- 1146.1796 1168.0451 1182.6674 Red. masses -- 1.4811 9.6109 1.0941 Frc consts -- 1.1464 7.7256 0.9017 IR Inten -- 32.0115 180.9163 7.8151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.00 -0.03 -0.03 0.00 0.00 -0.02 2 6 0.00 0.02 0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 3 1 -0.28 -0.01 0.47 -0.31 -0.05 0.52 -0.28 -0.05 0.56 4 1 -0.14 -0.44 0.20 0.02 -0.03 0.00 0.21 0.62 -0.26 5 6 0.05 0.04 -0.03 0.01 0.05 -0.04 -0.01 0.02 0.00 6 1 -0.07 0.23 0.05 0.02 0.24 0.15 0.09 -0.17 -0.09 7 6 0.02 0.04 -0.08 -0.09 0.00 -0.03 -0.02 0.00 0.03 8 1 0.20 -0.34 -0.24 0.24 -0.10 0.03 0.07 -0.20 -0.07 9 6 -0.06 0.00 0.06 -0.01 0.00 0.02 0.04 0.00 -0.04 10 6 0.00 -0.09 0.04 0.01 -0.04 0.03 0.00 -0.03 0.01 11 6 0.03 0.03 -0.04 0.00 0.01 -0.03 -0.01 0.00 0.01 12 6 0.02 0.04 -0.04 0.01 0.01 -0.02 0.00 0.01 0.00 13 1 -0.07 -0.02 0.07 -0.01 -0.01 0.00 -0.03 0.00 0.03 14 1 0.15 -0.16 -0.08 0.09 -0.07 -0.02 0.00 -0.01 0.00 15 1 -0.01 -0.08 0.05 0.03 0.00 0.03 0.01 0.04 -0.03 16 1 -0.12 0.18 0.02 0.00 0.10 0.06 0.03 -0.05 -0.01 17 16 -0.01 -0.03 0.00 0.12 0.32 -0.03 -0.01 -0.01 0.00 18 8 0.01 0.04 0.01 -0.10 -0.49 -0.07 0.00 0.02 0.00 19 8 0.00 0.01 -0.01 -0.12 -0.15 0.13 0.01 0.01 -0.01 34 35 36 A A A Frequencies -- 1243.9526 1305.8660 1328.8560 Red. masses -- 1.3948 1.3363 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6716 15.7694 19.1401 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.02 -0.04 0.02 0.02 -0.01 -0.03 2 6 0.00 0.02 -0.01 -0.02 -0.01 0.05 -0.01 -0.04 0.01 3 1 -0.02 0.02 0.02 0.19 0.01 -0.40 0.02 -0.03 -0.02 4 1 0.02 0.04 -0.02 0.13 0.39 -0.15 0.02 -0.01 -0.03 5 6 0.03 0.01 -0.02 0.05 -0.05 -0.05 0.02 0.03 -0.02 6 1 0.30 -0.56 -0.27 -0.05 0.17 0.06 0.09 -0.11 -0.08 7 6 0.01 0.02 -0.04 -0.02 0.09 0.00 -0.01 -0.01 0.04 8 1 -0.25 0.55 0.21 0.07 -0.14 -0.10 0.06 -0.16 -0.04 9 6 -0.08 0.00 0.08 -0.03 -0.02 0.04 -0.06 0.03 0.05 10 6 0.01 -0.11 0.06 -0.02 -0.04 0.04 -0.02 0.08 -0.02 11 6 0.02 0.02 -0.03 0.01 0.00 -0.01 0.00 0.03 -0.02 12 6 0.01 0.03 -0.03 0.00 0.01 0.00 -0.02 0.00 0.02 13 1 -0.07 -0.02 0.08 0.19 0.07 -0.23 0.32 0.12 -0.40 14 1 0.11 -0.11 -0.05 0.24 -0.30 -0.09 0.25 -0.34 -0.09 15 1 -0.01 -0.08 0.06 0.06 0.26 -0.19 -0.10 -0.41 0.31 16 1 -0.08 0.13 0.02 -0.24 0.31 0.09 0.25 -0.32 -0.11 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5228 1371.1364 1433.9728 Red. masses -- 1.3759 2.4257 4.2655 Frc consts -- 1.4654 2.6869 5.1677 IR Inten -- 4.7703 26.3467 10.2001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.01 0.02 0.00 -0.04 0.11 -0.02 -0.18 2 6 -0.02 0.00 0.05 -0.01 -0.05 0.02 -0.04 -0.21 0.04 3 1 0.13 0.02 -0.27 0.00 -0.04 0.03 0.19 -0.15 -0.34 4 1 0.09 0.26 -0.11 0.03 0.00 -0.04 -0.05 -0.47 0.03 5 6 0.05 -0.03 -0.04 0.04 0.04 -0.04 -0.11 0.25 0.11 6 1 -0.05 0.13 0.04 0.22 -0.33 -0.18 0.17 -0.31 -0.20 7 6 -0.02 0.08 -0.01 -0.01 -0.03 0.06 -0.12 0.23 0.12 8 1 0.08 -0.13 -0.09 0.17 -0.35 -0.10 0.09 -0.31 -0.10 9 6 -0.05 0.03 0.04 -0.15 -0.03 0.17 0.09 0.00 -0.09 10 6 0.03 -0.06 0.00 0.02 0.19 -0.12 0.00 -0.12 0.05 11 6 -0.01 0.05 -0.02 0.04 -0.07 -0.01 0.01 -0.03 0.01 12 6 0.04 -0.01 -0.04 0.05 -0.06 -0.02 0.02 0.00 -0.02 13 1 -0.28 -0.12 0.36 -0.08 -0.07 0.12 -0.06 -0.04 0.10 14 1 -0.23 0.33 0.07 -0.26 0.36 0.07 0.00 0.01 0.00 15 1 -0.10 -0.34 0.27 0.07 0.15 -0.14 0.04 0.07 -0.08 16 1 0.24 -0.27 -0.11 -0.31 0.36 0.13 -0.01 0.01 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 40 41 42 A A A Frequencies -- 1491.2143 1600.3409 1761.1634 Red. masses -- 9.7019 8.6313 9.9171 Frc consts -- 12.7112 13.0242 18.1232 IR Inten -- 233.3276 50.8563 3.2565 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.41 -0.25 0.02 0.46 0.01 0.00 -0.02 0.01 2 6 -0.26 -0.06 0.51 0.13 -0.21 -0.28 0.01 0.00 -0.02 3 1 -0.07 0.00 -0.07 -0.13 -0.15 0.28 -0.01 -0.01 0.00 4 1 -0.06 0.01 -0.09 -0.18 -0.20 0.21 0.00 0.00 -0.03 5 6 0.00 -0.22 0.10 0.05 -0.43 -0.05 0.04 -0.05 -0.03 6 1 -0.07 -0.28 -0.12 -0.13 -0.02 0.12 -0.06 0.12 0.03 7 6 0.21 -0.11 -0.22 -0.16 0.22 0.26 -0.01 -0.02 0.01 8 1 0.09 -0.15 -0.24 0.01 -0.16 0.07 -0.04 0.02 0.04 9 6 0.02 0.02 -0.07 -0.02 -0.01 0.03 -0.15 0.63 -0.15 10 6 -0.03 0.01 0.01 -0.01 -0.03 0.02 -0.17 0.01 0.17 11 6 -0.01 -0.01 0.02 -0.02 0.06 -0.01 0.13 -0.49 0.11 12 6 -0.02 0.02 0.02 0.04 -0.02 -0.03 0.12 -0.05 -0.10 13 1 0.02 0.03 -0.03 0.01 -0.04 0.03 0.03 -0.08 0.01 14 1 0.00 -0.02 -0.01 0.00 0.02 -0.02 0.06 0.02 -0.07 15 1 0.01 0.07 -0.01 -0.05 0.00 0.04 0.19 -0.14 -0.14 16 1 0.01 -0.05 -0.01 0.03 0.00 -0.03 -0.11 -0.15 0.19 17 16 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.09 -0.07 0.02 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6322 2723.0397 2728.1430 Red. masses -- 9.8020 1.0946 1.0950 Frc consts -- 18.0446 4.7818 4.8015 IR Inten -- 3.6782 37.0395 40.8670 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.03 5 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 6 1 -0.04 0.01 0.03 -0.01 -0.01 0.01 -0.06 -0.07 0.08 7 6 -0.03 0.06 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 8 1 0.07 -0.09 -0.03 -0.04 -0.08 0.13 0.00 0.00 0.00 9 6 -0.10 0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.48 -0.24 -0.38 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.05 -0.17 0.03 -0.01 0.00 0.01 -0.06 0.00 0.06 12 6 -0.39 0.18 0.31 0.00 -0.08 0.04 0.00 0.01 0.00 13 1 -0.09 0.27 -0.03 -0.31 0.65 -0.02 0.03 -0.07 0.00 14 1 -0.11 -0.17 0.20 0.30 0.32 -0.48 -0.03 -0.04 0.05 15 1 0.07 -0.05 -0.05 0.05 -0.04 -0.04 0.50 -0.40 -0.33 16 1 -0.07 -0.02 0.08 0.03 0.04 -0.05 0.26 0.40 -0.47 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1257 2743.3504 2753.0313 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1790 23.7470 127.2363 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.03 -0.04 0.02 -0.01 -0.03 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 3 1 -0.01 0.14 0.00 0.01 -0.10 0.00 0.01 -0.23 -0.01 4 1 0.02 -0.02 -0.02 -0.39 0.37 0.61 -0.25 0.25 0.40 5 6 0.00 0.00 -0.01 -0.02 -0.03 0.02 0.03 0.03 -0.04 6 1 -0.05 -0.06 0.07 0.28 0.30 -0.36 -0.41 -0.45 0.53 7 6 0.02 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 -0.26 -0.49 0.80 -0.03 -0.05 0.09 0.01 0.02 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.06 -0.12 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 14 1 -0.04 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.01 0.01 0.05 -0.04 -0.03 -0.07 0.05 0.05 16 1 -0.01 -0.01 0.02 0.02 0.04 -0.04 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0418 2779.5105 2788.2668 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3820 220.5006 122.7680 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 -0.05 0.94 0.03 0.01 -0.13 0.00 0.00 0.08 0.00 4 1 -0.10 0.10 0.16 0.01 -0.01 -0.01 -0.02 0.02 0.04 5 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.05 -0.06 0.07 0.00 0.00 0.00 -0.03 -0.04 0.05 7 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.04 0.07 -0.11 -0.01 -0.02 0.04 0.01 0.02 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.05 -0.01 12 6 0.01 0.00 -0.01 0.04 -0.02 -0.04 -0.02 0.01 0.02 13 1 -0.04 0.11 -0.01 -0.23 0.54 -0.04 0.12 -0.28 0.02 14 1 -0.05 -0.07 0.09 -0.28 -0.35 0.47 0.14 0.18 -0.24 15 1 -0.02 0.02 0.01 0.22 -0.16 -0.15 0.43 -0.30 -0.30 16 1 0.01 0.01 -0.01 -0.15 -0.18 0.24 -0.28 -0.35 0.47 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.169201638.164541927.11511 X 0.99025 -0.11595 -0.07726 Y 0.11443 0.99315 -0.02382 Z 0.07949 0.01475 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04494 Rotational constants (GHZ): 1.29542 1.10168 0.93650 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.2 (Joules/Mol) 82.37003 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.82 140.44 211.05 260.79 319.66 (Kelvin) 363.76 426.73 471.74 482.00 577.62 615.02 655.11 706.42 791.47 858.69 868.64 1037.31 1121.25 1184.99 1209.64 1231.71 1319.07 1362.75 1366.69 1410.77 1423.52 1479.86 1495.78 1638.23 1649.09 1680.55 1701.59 1789.77 1878.85 1911.93 1934.47 1972.76 2063.16 2145.52 2302.53 2533.92 2543.23 3917.84 3925.18 3936.67 3947.06 3960.99 3986.91 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151998 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.801 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.671 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115926D-43 -43.935818 -101.165959 Total V=0 0.276544D+17 16.441765 37.858562 Vib (Bot) 0.180379D-57 -57.743813 -132.960043 Vib (Bot) 1 0.387039D+01 0.587755 1.353356 Vib (Bot) 2 0.210354D+01 0.322951 0.743623 Vib (Bot) 3 0.138360D+01 0.141012 0.324691 Vib (Bot) 4 0.110760D+01 0.044382 0.102194 Vib (Bot) 5 0.889489D+00 -0.050859 -0.117108 Vib (Bot) 6 0.770933D+00 -0.112984 -0.260154 Vib (Bot) 7 0.642422D+00 -0.192180 -0.442510 Vib (Bot) 8 0.570617D+00 -0.243655 -0.561037 Vib (Bot) 9 0.556015D+00 -0.254913 -0.586960 Vib (Bot) 10 0.443486D+00 -0.353120 -0.813089 Vib (Bot) 11 0.408420D+00 -0.388893 -0.895459 Vib (Bot) 12 0.374996D+00 -0.425973 -0.980839 Vib (Bot) 13 0.337406D+00 -0.471847 -1.086467 Vib (Bot) 14 0.285253D+00 -0.544769 -1.254377 Vib (Bot) 15 0.251011D+00 -0.600307 -1.382259 Vib (Bot) 16 0.246375D+00 -0.608403 -1.400899 Vib (V=0) 0.430298D+03 2.633770 6.064479 Vib (V=0) 1 0.440256D+01 0.643705 1.482185 Vib (V=0) 2 0.266215D+01 0.425232 0.979134 Vib (V=0) 3 0.197118D+01 0.294725 0.678630 Vib (V=0) 4 0.171523D+01 0.234321 0.539545 Vib (V=0) 5 0.152039D+01 0.181954 0.418965 Vib (V=0) 6 0.141888D+01 0.151945 0.349867 Vib (V=0) 7 0.131407D+01 0.118618 0.273127 Vib (V=0) 8 0.125869D+01 0.099917 0.230068 Vib (V=0) 9 0.124777D+01 0.096133 0.221354 Vib (V=0) 10 0.116834D+01 0.067570 0.155585 Vib (V=0) 11 0.114561D+01 0.059035 0.135934 Vib (V=0) 12 0.112500D+01 0.051152 0.117781 Vib (V=0) 13 0.110319D+01 0.042652 0.098210 Vib (V=0) 14 0.107565D+01 0.031670 0.072922 Vib (V=0) 15 0.105947D+01 0.025089 0.057769 Vib (V=0) 16 0.105741D+01 0.024242 0.055818 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750725D+06 5.875481 13.528795 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002426 -0.000002803 -0.000003077 2 6 -0.000000344 -0.000003638 0.000006162 3 1 -0.000000780 0.000000085 0.000001569 4 1 -0.000000977 0.000000527 0.000000583 5 6 0.000005059 0.000005891 -0.000007961 6 1 0.000000446 -0.000000576 -0.000001631 7 6 0.000010590 0.000002552 -0.000009395 8 1 -0.000003898 -0.000001987 0.000000599 9 6 0.000001865 -0.000002194 0.000002938 10 6 -0.000004874 0.000002874 -0.000003215 11 6 0.000000822 -0.000000530 -0.000000869 12 6 -0.000000209 -0.000000520 0.000001578 13 1 0.000000160 -0.000000083 -0.000000019 14 1 0.000000043 -0.000000011 0.000000105 15 1 0.000000154 -0.000000046 -0.000000146 16 1 -0.000000105 -0.000000111 0.000000072 17 16 -0.000005745 -0.000002986 0.000011360 18 8 -0.000000482 0.000000423 0.000000490 19 8 -0.000004152 0.000003133 0.000000858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011360 RMS 0.000003494 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036897 RMS 0.000005844 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 --- -0.07502 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04214 0.04429 0.04713 Eigenvalues --- 0.05448 0.07219 0.07904 0.08495 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15125 0.16088 Eigenvalues --- 0.18493 0.22373 0.25906 0.26451 0.26827 Eigenvalues --- 0.26896 0.27042 0.27598 0.27924 0.28068 Eigenvalues --- 0.28525 0.36633 0.37091 0.39171 0.44802 Eigenvalues --- 0.50192 0.53857 0.62495 0.75610 0.76644 Eigenvalues --- 0.81650 Eigenvectors required to have negative eigenvalues: R10 R19 D15 D6 R1 1 -0.76453 0.23262 -0.18914 0.18348 -0.16941 D8 R5 R3 D10 D16 1 0.16460 0.16230 0.15564 -0.15016 -0.14112 Angle between quadratic step and forces= 85.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016261 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66451 0.00000 0.00000 0.00002 0.00002 2.66454 R2 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R3 2.62154 0.00000 0.00000 -0.00001 -0.00001 2.62153 R4 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R5 2.63217 0.00000 0.00000 -0.00002 -0.00002 2.63214 R6 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R7 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R8 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R9 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R10 3.62397 -0.00001 0.00000 0.00028 0.00028 3.62425 R11 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R12 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R13 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R19 2.78083 0.00000 0.00000 -0.00004 -0.00004 2.78079 A1 2.08357 0.00000 0.00000 0.00000 0.00000 2.08356 A2 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A3 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A4 2.10178 0.00000 0.00000 -0.00002 -0.00002 2.10176 A5 2.05871 -0.00001 0.00000 0.00001 0.00001 2.05872 A6 2.11115 0.00000 0.00000 0.00002 0.00002 2.11117 A7 2.10212 0.00000 0.00000 0.00000 0.00000 2.10212 A8 2.08797 0.00000 0.00000 0.00001 0.00001 2.08798 A9 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A10 2.11134 0.00000 0.00000 0.00001 0.00001 2.11134 A11 2.08647 0.00000 0.00000 0.00000 0.00000 2.08647 A12 1.67339 -0.00001 0.00000 0.00000 0.00000 1.67340 A13 2.04580 0.00000 0.00000 0.00000 0.00000 2.04579 A14 1.66835 0.00002 0.00000 0.00006 0.00006 1.66841 A15 1.63242 -0.00001 0.00000 -0.00007 -0.00007 1.63235 A16 2.01142 0.00000 0.00000 0.00002 0.00002 2.01144 A17 2.11887 0.00000 0.00000 -0.00001 -0.00001 2.11887 A18 2.15278 0.00000 0.00000 -0.00001 -0.00001 2.15277 A19 2.01008 0.00000 0.00000 0.00000 0.00000 2.01007 A20 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A21 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A26 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28105 0.00000 0.00000 0.00003 0.00003 2.28108 A29 2.09584 -0.00004 0.00000 -0.00001 -0.00001 2.09583 D1 -0.01077 0.00000 0.00000 -0.00003 -0.00003 -0.01080 D2 -2.99126 0.00000 0.00000 -0.00005 -0.00005 -2.99131 D3 3.00284 0.00000 0.00000 0.00000 0.00000 3.00284 D4 0.02236 0.00000 0.00000 -0.00003 -0.00003 0.02233 D5 -3.04095 0.00000 0.00000 0.00000 0.00000 -3.04095 D6 0.49161 0.00000 0.00000 -0.00005 -0.00005 0.49156 D7 -0.02879 0.00000 0.00000 0.00002 0.00002 -0.02877 D8 -2.77942 0.00000 0.00000 -0.00003 -0.00003 -2.77944 D9 2.91656 0.00000 0.00000 0.00001 0.00001 2.91657 D10 -0.53183 0.00000 0.00000 0.00002 0.00002 -0.53181 D11 1.16886 -0.00001 0.00000 -0.00006 -0.00006 1.16880 D12 -0.06302 0.00000 0.00000 -0.00001 -0.00001 -0.06303 D13 2.77178 0.00000 0.00000 0.00000 0.00000 2.77177 D14 -1.81072 -0.00001 0.00000 -0.00008 -0.00008 -1.81080 D15 -0.47639 0.00000 0.00000 0.00013 0.00013 -0.47625 D16 2.64947 0.00000 0.00000 0.00016 0.00016 2.64963 D17 3.04027 0.00000 0.00000 0.00009 0.00009 3.04035 D18 -0.11706 0.00000 0.00000 0.00011 0.00011 -0.11695 D19 0.51188 0.00000 0.00000 0.00007 0.00007 0.51195 D20 -2.61760 0.00000 0.00000 0.00012 0.00012 -2.61748 D21 -2.92518 0.00000 0.00000 0.00008 0.00008 -2.92510 D22 0.22852 0.00000 0.00000 0.00013 0.00013 0.22865 D23 -1.21244 0.00002 0.00000 0.00010 0.00010 -1.21234 D24 1.94126 0.00001 0.00000 0.00015 0.00015 1.94142 D25 -1.12057 0.00000 0.00000 0.00019 0.00019 -1.12037 D26 3.03338 0.00000 0.00000 0.00017 0.00017 3.03355 D27 0.97732 0.00001 0.00000 0.00018 0.00018 0.97750 D28 -0.01281 0.00000 0.00000 -0.00013 -0.00013 -0.01294 D29 3.11621 0.00000 0.00000 -0.00019 -0.00019 3.11602 D30 -3.13832 0.00000 0.00000 -0.00016 -0.00016 -3.13848 D31 -0.00931 0.00000 0.00000 -0.00021 -0.00021 -0.00952 D32 -3.13206 0.00000 0.00000 -0.00002 -0.00002 -3.13208 D33 0.01987 0.00000 0.00000 -0.00002 -0.00002 0.01985 D34 -0.00750 0.00000 0.00000 0.00000 0.00000 -0.00750 D35 -3.13876 0.00000 0.00000 0.00001 0.00001 -3.13875 D36 3.12222 0.00000 0.00000 -0.00004 -0.00004 3.12218 D37 -0.02148 0.00000 0.00000 -0.00004 -0.00004 -0.02153 D38 -0.00614 0.00000 0.00000 0.00002 0.00002 -0.00612 D39 3.13335 0.00000 0.00000 0.00001 0.00001 3.13336 D40 -1.84474 0.00000 0.00000 -0.00020 -0.00020 -1.84495 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000682 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-1.462732D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.41 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3873 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0844 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3929 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0904 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4794 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0917 -DE/DX = 0.0 ! ! R9 R(7,10) 1.4877 -DE/DX = 0.0 ! ! R10 R(7,19) 1.9177 -DE/DX = 0.0 ! ! R11 R(9,10) 1.487 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3414 -DE/DX = 0.0 ! ! R13 R(10,12) 1.34 -DE/DX = 0.0 ! ! R14 R(11,15) 1.0796 -DE/DX = 0.0 ! ! R15 R(11,16) 1.08 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0816 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0806 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4263 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4716 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.3795 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7077 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.5004 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.423 -DE/DX = 0.0 ! ! A5 A(1,2,7) 117.9556 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.9601 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.4426 -DE/DX = 0.0 ! ! A8 A(1,5,9) 119.6319 -DE/DX = 0.0 ! ! A9 A(6,5,9) 116.2524 -DE/DX = 0.0 ! ! A10 A(2,7,8) 120.9708 -DE/DX = 0.0 ! ! A11 A(2,7,10) 119.546 -DE/DX = 0.0 ! ! A12 A(2,7,19) 95.8783 -DE/DX = 0.0 ! ! A13 A(8,7,10) 117.2154 -DE/DX = 0.0 ! ! A14 A(8,7,19) 95.5895 -DE/DX = 0.0 ! ! A15 A(10,7,19) 93.5309 -DE/DX = 0.0 ! ! A16 A(5,9,10) 115.2458 -DE/DX = 0.0 ! ! A17 A(5,9,11) 121.4025 -DE/DX = 0.0 ! ! A18 A(10,9,11) 123.3451 -DE/DX = 0.0 ! ! A19 A(7,10,9) 115.1689 -DE/DX = 0.0 ! ! A20 A(7,10,12) 120.7075 -DE/DX = 0.0 ! ! A21 A(9,10,12) 124.1196 -DE/DX = 0.0 ! ! A22 A(9,11,15) 123.6918 -DE/DX = 0.0 ! ! A23 A(9,11,16) 123.2967 -DE/DX = 0.0 ! ! A24 A(15,11,16) 113.0091 -DE/DX = 0.0 ! ! A25 A(10,12,13) 123.4152 -DE/DX = 0.0 ! ! A26 A(10,12,14) 123.5076 -DE/DX = 0.0 ! ! A27 A(13,12,14) 113.0771 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6947 -DE/DX = 0.0 ! ! A29 A(7,19,17) 120.0825 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.6174 -DE/DX = 0.0 ! ! D2 D(4,1,2,7) -171.3866 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 172.0502 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 1.2809 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -174.2333 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 28.1672 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -1.6494 -DE/DX = 0.0 ! ! D8 D(4,1,5,9) -159.2488 -DE/DX = 0.0 ! ! D9 D(1,2,7,8) 167.1067 -DE/DX = 0.0 ! ! D10 D(1,2,7,10) -30.4717 -DE/DX = 0.0 ! ! D11 D(1,2,7,19) 66.9706 -DE/DX = 0.0 ! ! D12 D(3,2,7,8) -3.6105 -DE/DX = 0.0 ! ! D13 D(3,2,7,10) 158.811 -DE/DX = 0.0 ! ! D14 D(3,2,7,19) -103.7467 -DE/DX = 0.0 ! ! D15 D(1,5,9,10) -27.2949 -DE/DX = 0.0 ! ! D16 D(1,5,9,11) 151.8035 -DE/DX = 0.0 ! ! D17 D(6,5,9,10) 174.1944 -DE/DX = 0.0 ! ! D18 D(6,5,9,11) -6.7071 -DE/DX = 0.0 ! ! D19 D(2,7,10,9) 29.3287 -DE/DX = 0.0 ! ! D20 D(2,7,10,12) -149.9773 -DE/DX = 0.0 ! ! D21 D(8,7,10,9) -167.6004 -DE/DX = 0.0 ! ! D22 D(8,7,10,12) 13.0935 -DE/DX = 0.0 ! ! D23 D(19,7,10,9) -69.4677 -DE/DX = 0.0 ! ! D24 D(19,7,10,12) 111.2262 -DE/DX = 0.0 ! ! D25 D(2,7,19,17) -64.2037 -DE/DX = 0.0 ! ! D26 D(8,7,19,17) 173.7997 -DE/DX = 0.0 ! ! D27 D(10,7,19,17) 55.9966 -DE/DX = 0.0 ! ! D28 D(5,9,10,7) -0.7338 -DE/DX = 0.0 ! ! D29 D(5,9,10,12) 178.5455 -DE/DX = 0.0 ! ! D30 D(11,9,10,7) -179.8126 -DE/DX = 0.0 ! ! D31 D(11,9,10,12) -0.5333 -DE/DX = 0.0 ! ! D32 D(5,9,11,15) -179.4538 -DE/DX = 0.0 ! ! D33 D(5,9,11,16) 1.1386 -DE/DX = 0.0 ! ! D34 D(10,9,11,15) -0.4299 -DE/DX = 0.0 ! ! D35 D(10,9,11,16) -179.8376 -DE/DX = 0.0 ! ! D36 D(7,10,12,13) 178.8898 -DE/DX = 0.0 ! ! D37 D(7,10,12,14) -1.231 -DE/DX = 0.0 ! ! D38 D(9,10,12,13) -0.3515 -DE/DX = 0.0 ! ! D39 D(9,10,12,14) 179.5277 -DE/DX = 0.0 ! ! D40 D(18,17,19,7) -105.696 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RPM6|ZDO|C8H8O2S1|JD2615|24-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.2328550917,-1.273156842,1.5925274276|C,-0. 3553239773,-2.0613109251,0.5821048|H,-0.2686767969,-3.1419652052,0.608 3067243|H,0.7681565104,-1.760805751,2.4078028373|C,0.2573578956,0.1075 971016,1.4606040457|H,0.7902657031,0.722592674,2.1864511959|C,-0.87118 9362,-1.4107246696,-0.5362615464|H,-1.1455492372,-1.9683774003,-1.4338 083334|C,-0.7983833269,0.7864147459,0.6774862239|C,-1.4175286937,-0.03 40052038,-0.3970615552|C,-1.1677945112,2.0472216097,0.9480327866|C,-2. 4071288823,0.3931978802,-1.1931440294|H,-2.8484153016,1.3778347288,-1. 1187588178|H,-2.8450041373,-0.2091554263,-1.9762034335|H,-1.9386280265 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 24 15:34:09 2018.