Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6972. 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 20-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2 \Alt. Endo\CP2215_SO2_altendo_optimisedTS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-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=1,11=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 -0.7551 0.7551 0. C -1.13879 1.96184 -0.53354 C -2.35228 2.07731 -1.36653 C -2.85849 0.80287 -1.94412 C -2.01525 -0.39616 -1.69849 C -1.2061 -0.46359 -0.58818 H -2.59121 4.18726 -1.13755 H -0.01289 0.70691 0.79932 H -0.71991 2.89417 -0.15117 C -2.94889 3.2629 -1.5648 C -4.00827 0.69862 -2.6254 H -2.22589 -1.28022 -2.30288 H -0.79216 -1.4065 -0.24405 H -4.36713 -0.22906 -3.04796 H -4.67327 1.53108 -2.80693 H -3.84191 3.39154 -2.15739 S 0.10806 1.53328 -2.53895 O -0.62438 0.34056 -2.93248 O 1.46108 1.69225 -2.12255 Add virtual bond connecting atoms O18 and C5 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3741 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4264 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0918 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4764 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0913 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.342 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4863 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3405 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3755 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0914 calculate D2E/DX2 analytically ! ! R12 R(5,18) 2.0 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0858 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0793 calculate D2E/DX2 analytically ! ! R15 R(10,16) 1.0794 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4245 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1282 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.8535 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.6269 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.1494 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.4681 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.5102 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.5715 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.1892 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.2364 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.7089 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7573 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.522 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4428 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9006 calculate D2E/DX2 analytically ! ! A15 A(4,5,18) 89.7377 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 121.3869 calculate D2E/DX2 analytically ! ! A17 A(6,5,18) 96.1425 calculate D2E/DX2 analytically ! ! A18 A(12,5,18) 95.2169 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.4876 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 119.39 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 121.5118 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.4232 calculate D2E/DX2 analytically ! ! A23 A(3,10,16) 123.6551 calculate D2E/DX2 analytically ! ! A24 A(7,10,16) 112.918 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.3862 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 123.5858 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 113.0277 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.4768 calculate D2E/DX2 analytically ! ! A29 A(5,18,17) 119.0467 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 22.1971 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -173.9216 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -165.0827 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -1.2014 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6156 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 171.7953 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -172.2653 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -1.0856 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -19.0429 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 160.355 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 176.4671 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -4.135 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -4.8077 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.9449 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 175.8081 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -5.4392 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.1203 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -179.3689 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 179.2303 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) -0.0182 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 27.1399 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -165.5526 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,18) -69.8343 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) -151.6563 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) 15.6512 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,18) 111.3695 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 179.5871 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -0.5823 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -1.7176 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,15) 178.1131 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -25.5936 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 163.4225 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 167.6759 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -3.308 calculate D2E/DX2 analytically ! ! D35 D(18,5,6,1) 67.7261 calculate D2E/DX2 analytically ! ! D36 D(18,5,6,13) -103.2578 calculate D2E/DX2 analytically ! ! D37 D(4,5,18,17) 67.891 calculate D2E/DX2 analytically ! ! D38 D(6,5,18,17) -52.7139 calculate D2E/DX2 analytically ! ! D39 D(12,5,18,17) -175.114 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,5) 108.055 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 -0.755102 0.755102 0.000000 2 6 0 -1.138794 1.961840 -0.533540 3 6 0 -2.352280 2.077314 -1.366533 4 6 0 -2.858492 0.802868 -1.944117 5 6 0 -2.015250 -0.396163 -1.698494 6 6 0 -1.206103 -0.463586 -0.588177 7 1 0 -2.591213 4.187262 -1.137551 8 1 0 -0.012888 0.706906 0.799321 9 1 0 -0.719911 2.894174 -0.151165 10 6 0 -2.948892 3.262903 -1.564798 11 6 0 -4.008272 0.698620 -2.625395 12 1 0 -2.225888 -1.280218 -2.302876 13 1 0 -0.792158 -1.406501 -0.244053 14 1 0 -4.367131 -0.229064 -3.047958 15 1 0 -4.673266 1.531083 -2.806928 16 1 0 -3.841906 3.391541 -2.157386 17 16 0 0.108062 1.533275 -2.538953 18 8 0 -0.624379 0.340561 -2.932478 19 8 0 1.461082 1.692251 -2.122546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374082 0.000000 3 C 2.483271 1.476401 0.000000 4 C 2.864633 2.508048 1.487974 0.000000 5 C 2.407959 2.772268 2.518308 1.486292 0.000000 6 C 1.426378 2.426975 2.894086 2.484526 1.375525 7 H 4.055249 2.725225 2.135744 3.489428 4.653405 8 H 1.091842 2.149196 3.470115 3.953874 3.386044 9 H 2.144695 1.091293 2.192945 3.487372 3.859851 10 C 3.681083 2.456158 1.341967 2.490748 3.778667 11 C 4.180790 3.769017 2.495564 1.340523 2.455572 12 H 3.407195 3.850099 3.487941 2.206387 1.091421 13 H 2.175652 3.398482 3.978807 3.470053 2.152240 14 H 4.827565 4.641607 3.493736 2.135261 2.716674 15 H 4.881905 4.224493 2.785692 2.137322 3.465249 16 H 4.597117 3.462331 2.138136 2.777375 4.230125 17 S 2.792291 2.400000 2.779178 3.112518 2.989575 18 O 2.964517 2.940760 2.907600 2.486332 2.000000 19 O 3.208570 3.058917 3.906605 4.413792 4.077521 6 7 8 9 10 6 C 0.000000 7 H 4.883721 0.000000 8 H 2.172318 4.744693 0.000000 9 H 3.420806 2.479275 2.487458 0.000000 10 C 4.228217 1.079312 4.554371 2.665085 0.000000 11 C 3.654194 4.048748 5.262304 4.664289 2.970303 12 H 2.155700 5.602212 4.297634 4.931873 4.659125 13 H 1.085753 5.943494 2.482414 4.302285 5.310292 14 H 4.012184 5.129081 5.885323 5.607873 4.050309 15 H 4.574143 3.765243 5.950078 4.953798 2.741451 16 H 4.926650 1.799297 5.532699 3.744215 1.079436 17 S 3.085451 4.036541 3.441161 2.870386 3.644936 18 O 2.545742 4.678387 3.799270 3.777005 3.976681 19 O 3.757100 4.859670 3.417718 3.176113 4.714435 11 12 13 14 15 11 C 0.000000 12 H 2.682669 0.000000 13 H 4.521694 2.512027 0.000000 14 H 1.080711 2.498999 4.693471 0.000000 15 H 1.080817 3.761269 5.500975 1.802757 0.000000 16 H 2.738345 4.945504 5.998584 3.765337 2.138777 17 S 4.200991 3.663168 3.836567 4.836556 4.788832 18 O 3.416612 2.363928 3.210608 3.787611 4.222155 19 O 5.581576 4.739392 4.267094 6.206118 6.174510 16 17 18 19 16 H 0.000000 17 S 4.381894 0.000000 18 O 4.501303 1.453925 0.000000 19 O 5.568706 1.424546 2.613848 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 0.546044 -0.412892 1.750436 2 6 0 0.162352 0.793846 1.216896 3 6 0 -1.051134 0.909320 0.383903 4 6 0 -1.557346 -0.365126 -0.193681 5 6 0 -0.714104 -1.564157 0.051942 6 6 0 0.095043 -1.631580 1.162259 7 1 0 -1.290067 3.019268 0.612885 8 1 0 1.288258 -0.461088 2.549757 9 1 0 0.581235 1.726180 1.599271 10 6 0 -1.647746 2.094909 0.185638 11 6 0 -2.707126 -0.469374 -0.874959 12 1 0 -0.924742 -2.448212 -0.552440 13 1 0 0.508988 -2.574495 1.506383 14 1 0 -3.065985 -1.397058 -1.297522 15 1 0 -3.372120 0.363089 -1.056492 16 1 0 -2.540760 2.223547 -0.406950 17 16 0 1.409208 0.365281 -0.788517 18 8 0 0.676767 -0.827433 -1.182042 19 8 0 2.762228 0.524257 -0.372110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5274732 0.9361446 0.8596102 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.031873717804 -0.780252759918 3.307844481351 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 0.306801061695 1.500151619782 2.299600000411 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.986355130687 1.718365999322 0.725471359800 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.942957327175 -0.689987851729 -0.366004218937 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -1.349461025783 -2.955828166683 0.098155983001 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 0.179605197458 -3.083239267807 2.196351033688 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.437872814292 5.705589902319 1.158184629160 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 2.434454904075 -0.871330088737 4.818342263615 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.098375324107 3.262007494428 3.022184030473 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -3.113788277521 3.958804586317 0.350804808063 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -5.115726652621 -0.886987885123 -1.653433059297 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -1.747509263922 -4.626449978084 -1.043960476645 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 0.961847769588 -4.865090433542 2.846651149441 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 -5.793871993082 -2.640056540377 -2.451961403187 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 -6.372383093799 0.686139279589 -1.996480713378 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 -4.801340155081 4.201895282622 -0.769024221571 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 2.663017377959 0.690280991609 -1.490081352918 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 1.278904337857 -1.563621736290 -2.233735829362 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 5.219854649150 0.990701932674 -0.703186163101 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 347.0079594523 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) = 0.560717350515E-02 A.U. after 20 cycles NFock= 19 Conv=0.82D-08 -V/T= 1.0002 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=1.41D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=9.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=3.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.27D-05 Max=8.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.55D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.84D-06 Max=8.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.98D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.05D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.32D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=4.23D-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 -- -1.17486 -1.10992 -1.07827 -1.01733 -0.99410 Alpha occ. eigenvalues -- -0.90301 -0.84708 -0.77306 -0.74603 -0.71983 Alpha occ. eigenvalues -- -0.63452 -0.61015 -0.60112 -0.58306 -0.54690 Alpha occ. eigenvalues -- -0.54323 -0.52805 -0.52364 -0.51337 -0.49290 Alpha occ. eigenvalues -- -0.47590 -0.45552 -0.44319 -0.43649 -0.42836 Alpha occ. eigenvalues -- -0.40419 -0.37721 -0.34932 -0.31587 Alpha virt. eigenvalues -- -0.03159 -0.01534 0.01488 0.02680 0.04641 Alpha virt. eigenvalues -- 0.08239 0.10007 0.13376 0.13574 0.14963 Alpha virt. eigenvalues -- 0.16390 0.17485 0.18792 0.19490 0.20419 Alpha virt. eigenvalues -- 0.20973 0.21133 0.21308 0.21736 0.22112 Alpha virt. eigenvalues -- 0.22265 0.22739 0.23436 0.27820 0.28812 Alpha virt. eigenvalues -- 0.29314 0.29944 0.33021 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.10992 -1.07827 -1.01733 -0.99410 1 1 C 1S 0.10611 -0.25047 -0.20653 0.38480 -0.13904 2 1PX -0.00823 0.06176 0.04355 -0.02446 0.00309 3 1PY 0.01346 -0.00575 -0.01585 -0.03659 -0.13483 4 1PZ -0.04681 0.07955 0.04894 -0.05421 0.00308 5 2 C 1S 0.11581 -0.25354 -0.21629 0.14471 -0.35219 6 1PX 0.01335 0.05281 0.03426 0.09525 0.04927 7 1PY -0.03828 0.08134 0.05085 -0.14029 -0.03202 8 1PZ -0.03099 0.02929 0.00734 0.08304 0.01549 9 3 C 1S 0.07790 -0.29425 -0.24176 -0.29716 -0.32579 10 1PX 0.03022 -0.02333 -0.00124 0.13836 -0.06157 11 1PY -0.02204 0.06219 0.02773 -0.06980 -0.17769 12 1PZ 0.00253 -0.00029 -0.01122 0.09083 -0.07273 13 4 C 1S 0.06139 -0.30684 -0.23510 -0.31603 0.29533 14 1PX 0.03086 -0.05752 -0.00763 0.13403 -0.06949 15 1PY 0.00403 -0.00418 -0.01139 -0.09566 -0.18731 16 1PZ 0.01223 -0.03250 -0.02844 0.06950 -0.07594 17 5 C 1S 0.07065 -0.28778 -0.18355 0.11273 0.37576 18 1PX 0.02387 -0.01921 0.02042 0.12438 -0.04705 19 1PY 0.03230 -0.08565 -0.04169 -0.04440 0.01356 20 1PZ 0.01397 -0.04212 -0.05195 0.11697 -0.00363 21 6 C 1S 0.08167 -0.25509 -0.18174 0.34957 0.17011 22 1PX 0.00221 0.03413 0.02675 0.02313 -0.07813 23 1PY 0.03957 -0.08762 -0.06060 0.08436 -0.04661 24 1PZ -0.01907 0.05326 0.01643 0.00759 -0.10113 25 7 H 1S 0.00772 -0.04072 -0.04407 -0.10793 -0.14598 26 8 H 1S 0.03138 -0.06935 -0.06483 0.14752 -0.05822 27 9 H 1S 0.03766 -0.07149 -0.07498 0.03722 -0.16396 28 10 C 1S 0.02160 -0.12763 -0.12951 -0.32143 -0.32966 29 1PX 0.01132 -0.03306 -0.02687 -0.02001 -0.08166 30 1PY -0.01503 0.07154 0.06213 0.10558 0.07153 31 1PZ 0.00245 -0.00852 -0.01093 0.00688 -0.04239 32 11 C 1S 0.01353 -0.13631 -0.13016 -0.34443 0.30728 33 1PX 0.01203 -0.07098 -0.05457 -0.08666 0.08978 34 1PY 0.00154 -0.00744 -0.00873 -0.04186 -0.04643 35 1PZ 0.00610 -0.04183 -0.03791 -0.05580 0.04270 36 12 H 1S 0.01663 -0.08981 -0.05717 0.02321 0.17276 37 13 H 1S 0.02130 -0.07095 -0.05305 0.12976 0.06776 38 14 H 1S 0.00380 -0.04517 -0.04352 -0.11817 0.14034 39 15 H 1S 0.00411 -0.04683 -0.04827 -0.15087 0.09037 40 16 H 1S 0.00563 -0.04493 -0.04728 -0.14339 -0.10118 41 17 S 1S 0.61788 0.07282 0.08747 -0.03558 -0.01811 42 1PX 0.12879 0.29199 -0.24574 -0.00355 0.04491 43 1PY -0.16875 0.11833 -0.22901 0.00910 -0.01630 44 1PZ 0.04405 0.04565 -0.14831 0.04016 -0.02168 45 1D 0 -0.04774 -0.00967 -0.01072 0.00664 -0.00581 46 1D+1 0.04580 0.02293 -0.00040 -0.00646 0.00531 47 1D-1 0.02620 -0.00413 0.02340 -0.00588 -0.00370 48 1D+2 0.03574 0.04702 -0.05329 -0.00177 0.00638 49 1D-2 0.05838 -0.00931 0.03752 -0.00594 0.00305 50 18 O 1S 0.40034 -0.29563 0.56332 -0.05604 0.02849 51 1PX 0.13086 0.01782 0.10496 -0.01559 -0.03528 52 1PY 0.17412 -0.06243 0.15888 -0.03096 -0.03001 53 1PZ 0.08520 -0.06030 0.02447 0.02332 0.02114 54 19 O 1S 0.46284 0.43275 -0.36339 -0.02593 0.06578 55 1PX -0.24822 -0.14167 0.09510 0.00849 -0.00691 56 1PY -0.05788 -0.00845 -0.01484 0.00152 -0.00629 57 1PZ -0.07337 -0.05281 0.01587 0.01354 -0.01194 6 7 8 9 10 O O O O O Eigenvalues -- -0.90301 -0.84708 -0.77306 -0.74603 -0.71983 1 1 C 1S 0.28704 0.28089 -0.06486 -0.14345 0.20289 2 1PX 0.03571 0.06166 0.02289 -0.02100 0.10601 3 1PY 0.18827 -0.22143 0.22835 -0.03123 0.08960 4 1PZ 0.02820 0.06212 0.00806 -0.07446 0.08845 5 2 C 1S 0.27609 -0.23714 0.27703 0.03908 -0.13516 6 1PX 0.11159 0.08935 0.11247 0.00123 0.18699 7 1PY -0.10288 -0.06873 0.14508 0.07906 -0.15021 8 1PZ 0.10517 0.09281 0.10555 -0.10760 0.12876 9 3 C 1S -0.13773 -0.14293 -0.22216 -0.00843 -0.20280 10 1PX 0.08110 -0.17982 0.12572 0.08570 -0.14630 11 1PY -0.14944 0.19190 0.24879 0.04144 -0.01154 12 1PZ 0.03873 -0.07095 0.13098 0.02242 -0.11540 13 4 C 1S 0.12265 -0.15680 -0.22830 -0.09566 0.19025 14 1PX -0.18325 -0.21474 -0.07113 -0.04947 0.08802 15 1PY 0.01482 0.05394 -0.27548 -0.00463 -0.16617 16 1PZ -0.10484 -0.10256 -0.11453 -0.01551 -0.00373 17 5 C 1S -0.32690 -0.19082 0.26193 0.01065 0.13028 18 1PX -0.10642 0.09853 -0.01568 0.02818 -0.18676 19 1PY 0.08006 -0.09007 -0.17916 -0.07765 0.11964 20 1PZ -0.09610 0.09294 -0.09864 0.11037 -0.14540 21 6 C 1S -0.26882 0.30845 -0.10376 0.11206 -0.23560 22 1PX 0.09938 0.13893 -0.09658 -0.03206 -0.01171 23 1PY 0.11504 0.01467 -0.09833 -0.08499 0.14921 24 1PZ 0.15023 0.15896 -0.15621 -0.04320 0.01484 25 7 H 1S -0.14335 0.15125 0.18920 -0.00506 0.16034 26 8 H 1S 0.14727 0.18178 -0.02253 -0.10603 0.17317 27 9 H 1S 0.11805 -0.09985 0.24677 0.03695 -0.06813 28 10 C 1S -0.32284 0.31923 0.18377 -0.03705 0.24048 29 1PX -0.02451 -0.07443 0.01503 0.03448 -0.13624 30 1PY 0.02472 0.05238 0.17912 0.00816 0.16849 31 1PZ -0.00925 -0.03614 0.04274 0.00978 -0.06945 32 11 C 1S 0.36575 0.26806 0.17132 0.10948 -0.22622 33 1PX 0.02247 -0.08324 -0.10527 -0.07722 0.19452 34 1PY -0.00039 0.04148 -0.12243 -0.01184 -0.04189 35 1PZ 0.01285 -0.03592 -0.09226 -0.04142 0.09417 36 12 H 1S -0.14102 -0.08129 0.24186 -0.00053 0.06930 37 13 H 1S -0.12878 0.19022 -0.04761 0.07860 -0.18586 38 14 H 1S 0.16100 0.12726 0.18370 0.08276 -0.14968 39 15 H 1S 0.15399 0.18147 0.07932 0.07705 -0.19784 40 16 H 1S -0.12741 0.20364 0.08501 -0.03264 0.20707 41 17 S 1S 0.02838 -0.02485 -0.05810 0.48539 0.17685 42 1PX -0.02771 0.03325 0.00463 -0.06511 -0.00548 43 1PY 0.00373 -0.04272 0.01259 0.04678 0.00952 44 1PZ 0.01937 -0.04214 0.03837 0.00678 -0.00193 45 1D 0 0.00677 -0.00170 0.00291 0.00790 0.00260 46 1D+1 -0.00240 0.00536 -0.00218 -0.00828 0.00127 47 1D-1 0.00387 0.00395 -0.00161 -0.00024 -0.00417 48 1D+2 -0.00551 -0.00843 -0.00015 -0.01045 0.00205 49 1D-2 -0.00081 0.00311 -0.00297 -0.00512 0.00082 50 18 O 1S -0.03010 0.03761 0.10539 -0.47381 -0.16651 51 1PX 0.03205 0.06739 -0.05483 0.15172 0.00800 52 1PY 0.04035 0.00400 -0.08440 0.23946 0.08857 53 1PZ -0.02831 -0.03150 0.01132 0.07200 0.03386 54 19 O 1S -0.06125 -0.00033 0.04395 -0.47114 -0.18015 55 1PX -0.00381 0.00994 0.01671 -0.23686 -0.10637 56 1PY 0.00188 -0.01147 0.00840 -0.01612 -0.01359 57 1PZ 0.01038 -0.00960 0.02142 -0.06248 -0.02956 11 12 13 14 15 O O O O O Eigenvalues -- -0.63452 -0.61015 -0.60112 -0.58306 -0.54690 1 1 C 1S -0.03600 -0.00705 -0.17307 -0.06722 -0.00481 2 1PX -0.22710 0.10484 -0.12356 0.16386 0.12666 3 1PY 0.06256 0.28423 0.07324 -0.14548 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1S 0.83146 28 10 C 1S 1.12134 29 1PX 1.11047 30 1PY 1.06328 31 1PZ 1.10131 32 11 C 1S 1.12357 33 1PX 1.03932 34 1PY 1.14806 35 1PZ 1.02333 36 12 H 1S 0.85347 37 13 H 1S 0.83104 38 14 H 1S 0.84164 39 15 H 1S 0.84061 40 16 H 1S 0.83833 41 17 S 1S 1.88333 42 1PX 0.79136 43 1PY 0.86475 44 1PZ 0.80181 45 1D 0 0.06098 46 1D+1 0.09430 47 1D-1 0.04275 48 1D+2 0.10818 49 1D-2 0.17317 50 18 O 1S 1.88529 51 1PX 1.56052 52 1PY 1.58029 53 1PZ 1.58843 54 19 O 1S 1.87442 55 1PX 1.46050 56 1PY 1.65913 57 1PZ 1.62127 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.019478 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.318351 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909101 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.995039 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.919652 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.328156 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839396 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853123 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.831458 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.396395 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.334280 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853472 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.831042 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841640 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840608 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838334 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.820628 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.614530 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.615317 Mulliken charges: 1 1 C -0.019478 2 C -0.318351 3 C 0.090899 4 C 0.004961 5 C 0.080348 6 C -0.328156 7 H 0.160604 8 H 0.146877 9 H 0.168542 10 C -0.396395 11 C -0.334280 12 H 0.146528 13 H 0.168958 14 H 0.158360 15 H 0.159392 16 H 0.161666 17 S 1.179372 18 O -0.614530 19 O -0.615317 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.127399 2 C -0.149809 3 C 0.090899 4 C 0.004961 5 C 0.226876 6 C -0.159198 10 C -0.074125 11 C -0.016528 17 S 1.179372 18 O -0.614530 19 O -0.615317 APT charges: 1 1 C -0.019478 2 C -0.318351 3 C 0.090899 4 C 0.004961 5 C 0.080348 6 C -0.328156 7 H 0.160604 8 H 0.146877 9 H 0.168542 10 C -0.396395 11 C -0.334280 12 H 0.146528 13 H 0.168958 14 H 0.158360 15 H 0.159392 16 H 0.161666 17 S 1.179372 18 O -0.614530 19 O -0.615317 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.127399 2 C -0.149809 3 C 0.090899 4 C 0.004961 5 C 0.226876 6 C -0.159198 10 C -0.074125 11 C -0.016528 17 S 1.179372 18 O -0.614530 19 O -0.615317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1493 Y= 0.4113 Z= 0.0038 Tot= 2.1883 N-N= 3.470079594523D+02 E-N=-6.222537239517D+02 KE=-3.449801083477D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174862 -0.920644 2 O -1.109922 -1.022702 3 O -1.078274 -0.941119 4 O -1.017329 -1.023994 5 O -0.994101 -1.004806 6 O -0.903011 -0.911249 7 O -0.847081 -0.861213 8 O -0.773055 -0.775159 9 O -0.746030 -0.632924 10 O -0.719827 -0.715922 11 O -0.634521 -0.628239 12 O -0.610152 -0.580430 13 O -0.601122 -0.608879 14 O -0.583055 -0.486185 15 O -0.546904 -0.392469 16 O -0.543231 -0.452350 17 O -0.528047 -0.522294 18 O -0.523638 -0.445992 19 O -0.513368 -0.526421 20 O -0.492900 -0.480367 21 O -0.475902 -0.393430 22 O -0.455523 -0.440332 23 O -0.443186 -0.364910 24 O -0.436488 -0.381936 25 O -0.428360 -0.358354 26 O -0.404189 -0.395788 27 O -0.377214 -0.364977 28 O -0.349323 -0.269677 29 O -0.315869 -0.346244 30 V -0.031594 -0.303187 31 V -0.015340 -0.149908 32 V 0.014880 -0.143971 33 V 0.026800 -0.276093 34 V 0.046413 -0.214180 35 V 0.082387 -0.213976 36 V 0.100070 -0.064671 37 V 0.133757 -0.220689 38 V 0.135744 -0.222892 39 V 0.149626 -0.240159 40 V 0.163900 -0.188698 41 V 0.174854 -0.211009 42 V 0.187916 -0.234917 43 V 0.194902 -0.213376 44 V 0.204194 -0.189172 45 V 0.209727 -0.236301 46 V 0.211333 -0.246096 47 V 0.213085 -0.230016 48 V 0.217358 -0.233211 49 V 0.221121 -0.237034 50 V 0.222655 -0.238582 51 V 0.227394 -0.245217 52 V 0.234359 -0.247018 53 V 0.278201 -0.066846 54 V 0.288117 -0.126328 55 V 0.293140 -0.102974 56 V 0.299441 -0.108639 57 V 0.330213 -0.043934 Total kinetic energy from orbitals=-3.449801083477D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.720 13.403 97.525 26.797 3.580 63.688 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 0.000004876 0.000065777 0.000004743 2 6 -0.001524377 0.000470335 0.002425201 3 6 0.000013125 0.000005286 0.000014757 4 6 0.000006512 0.000007835 0.000009606 5 6 -0.006139133 -0.003271502 0.005423318 6 6 -0.000004807 -0.000022805 0.000012809 7 1 -0.000000239 0.000000015 0.000000370 8 1 0.000000432 0.000002714 -0.000002326 9 1 -0.000002952 0.000005487 -0.000003083 10 6 0.000000901 -0.000001491 -0.000000739 11 6 0.000002473 0.000005275 0.000002244 12 1 -0.000007250 0.000001590 -0.000012954 13 1 -0.000000089 -0.000000232 0.000000320 14 1 -0.000000134 -0.000000356 0.000000998 15 1 0.000000976 0.000000173 -0.000000850 16 1 0.000000473 0.000000041 -0.000000830 17 16 0.001521280 -0.000523715 -0.002418529 18 8 0.006133727 0.003249779 -0.005447375 19 8 -0.000005795 0.000005793 -0.000007679 ------------------------------------------------------------------- Cartesian Forces: Max 0.006139133 RMS 0.001739793 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011183782 RMS 0.001675881 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 --- -0.02900 0.00193 0.00821 0.01062 0.01163 Eigenvalues --- 0.01707 0.01835 0.01939 0.01972 0.02078 Eigenvalues --- 0.02389 0.02867 0.03953 0.04412 0.04528 Eigenvalues --- 0.04783 0.06841 0.07823 0.08526 0.08548 Eigenvalues --- 0.08656 0.10178 0.10497 0.10685 0.10799 Eigenvalues --- 0.10955 0.13848 0.14156 0.14839 0.15616 Eigenvalues --- 0.17895 0.19287 0.25989 0.26306 0.26849 Eigenvalues --- 0.26935 0.27230 0.27920 0.27944 0.28096 Eigenvalues --- 0.29480 0.36926 0.37839 0.39025 0.45760 Eigenvalues --- 0.49707 0.56836 0.60227 0.72411 0.75601 Eigenvalues --- 0.77072 Eigenvectors required to have negative eigenvalues: R12 D1 D9 D31 D21 1 0.76969 -0.21331 0.20910 0.19011 -0.17880 D3 D10 R18 D32 D24 1 -0.17530 0.16876 -0.15328 0.15288 -0.14133 RFO step: Lambda0=2.910582224D-03 Lambda=-8.28848211D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04574557 RMS(Int)= 0.00122124 Iteration 2 RMS(Cart)= 0.00163459 RMS(Int)= 0.00052177 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00052177 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59664 0.00002 0.00000 0.02819 0.02827 2.62491 R2 2.69546 0.00051 0.00000 -0.03111 -0.03106 2.66440 R3 2.06328 0.00000 0.00000 0.00058 0.00058 2.06386 R4 2.78999 0.00013 0.00000 0.00242 0.00250 2.79250 R5 2.06224 0.00000 0.00000 0.00044 0.00044 2.06268 R6 2.81186 0.00044 0.00000 -0.00002 -0.00006 2.81180 R7 2.53595 0.00000 0.00000 -0.00125 -0.00125 2.53470 R8 2.80868 0.00034 0.00000 0.00642 0.00629 2.81497 R9 2.53322 0.00000 0.00000 -0.00165 -0.00165 2.53157 R10 2.59937 0.00044 0.00000 0.02808 0.02804 2.62741 R11 2.06249 0.00001 0.00000 0.00024 0.00024 2.06272 R12 3.77945 0.01118 0.00000 -0.16185 -0.16185 3.61760 R13 2.05178 0.00000 0.00000 -0.00099 -0.00099 2.05079 R14 2.03960 0.00000 0.00000 -0.00013 -0.00013 2.03947 R15 2.03984 0.00000 0.00000 -0.00039 -0.00039 2.03945 R16 2.04225 0.00000 0.00000 0.00023 0.00023 2.04247 R17 2.04245 0.00000 0.00000 0.00081 0.00081 2.04326 R18 2.74752 -0.00032 0.00000 0.03688 0.03688 2.78440 R19 2.69200 -0.00001 0.00000 0.01075 0.01075 2.70275 A1 2.09663 0.00020 0.00000 -0.00617 -0.00728 2.08935 A2 2.10929 -0.00004 0.00000 -0.00916 -0.00866 2.10063 A3 2.07043 -0.00009 0.00000 0.01356 0.01403 2.08446 A4 2.11446 -0.00036 0.00000 -0.01711 -0.01967 2.09479 A5 2.10257 0.00024 0.00000 -0.00948 -0.01074 2.09183 A6 2.03349 0.00019 0.00000 0.00070 -0.00082 2.03267 A7 2.01710 0.00017 0.00000 -0.00821 -0.00921 2.00789 A8 2.11515 -0.00009 0.00000 0.00618 0.00667 2.12182 A9 2.15088 -0.00008 0.00000 0.00208 0.00258 2.15346 A10 2.01950 0.00058 0.00000 -0.00876 -0.00994 2.00957 A11 2.15997 -0.00033 0.00000 0.00631 0.00690 2.16687 A12 2.10351 -0.00026 0.00000 0.00253 0.00311 2.10661 A13 2.10212 -0.00112 0.00000 -0.01910 -0.02103 2.08109 A14 2.04030 0.00040 0.00000 0.00666 0.00629 2.04659 A15 1.56622 0.00180 0.00000 0.02744 0.02789 1.59411 A16 2.11860 0.00049 0.00000 -0.00263 -0.00298 2.11562 A17 1.67800 0.00197 0.00000 0.03286 0.03325 1.71125 A18 1.66185 -0.00283 0.00000 0.00621 0.00603 1.66788 A19 2.06800 0.00061 0.00000 -0.00971 -0.01092 2.05708 A20 2.08375 -0.00010 0.00000 0.01571 0.01627 2.10002 A21 2.12078 -0.00041 0.00000 -0.00750 -0.00692 2.11386 A22 2.15414 0.00000 0.00000 -0.00030 -0.00030 2.15384 A23 2.15819 0.00000 0.00000 0.00034 0.00034 2.15853 A24 1.97079 0.00000 0.00000 -0.00005 -0.00005 1.97074 A25 2.15350 0.00000 0.00000 0.00137 0.00137 2.15486 A26 2.15698 0.00000 0.00000 -0.00156 -0.00157 2.15541 A27 1.97271 0.00000 0.00000 0.00020 0.00020 1.97290 A28 2.27725 0.00002 0.00000 -0.03705 -0.03705 2.24020 A29 2.07776 0.00791 0.00000 0.01083 0.01083 2.08859 D1 0.38741 -0.00059 0.00000 0.10207 0.10177 0.48918 D2 -3.03550 -0.00027 0.00000 -0.00684 -0.00644 -3.04194 D3 -2.88124 0.00003 0.00000 0.08661 0.08633 -2.79490 D4 -0.02097 0.00035 0.00000 -0.02230 -0.02187 -0.04284 D5 0.01075 0.00042 0.00000 -0.00301 -0.00304 0.00771 D6 2.99839 0.00117 0.00000 -0.01448 -0.01462 2.98377 D7 -3.00660 -0.00018 0.00000 0.01371 0.01387 -2.99272 D8 -0.01895 0.00056 0.00000 0.00224 0.00229 -0.01666 D9 -0.33236 0.00064 0.00000 -0.09922 -0.09881 -0.43117 D10 2.79872 0.00014 0.00000 -0.09332 -0.09301 2.70571 D11 3.07993 0.00032 0.00000 0.00701 0.00725 3.08718 D12 -0.07217 -0.00019 0.00000 0.01291 0.01305 -0.05912 D13 -0.08391 -0.00056 0.00000 0.00666 0.00680 -0.07711 D14 3.03591 -0.00110 0.00000 0.01073 0.01072 3.04664 D15 3.06843 -0.00004 0.00000 0.00060 0.00086 3.06929 D16 -0.09493 -0.00059 0.00000 0.00467 0.00478 -0.09015 D17 -0.00210 0.00027 0.00000 -0.00587 -0.00583 -0.00793 D18 -3.13058 0.00027 0.00000 -0.00516 -0.00512 -3.13570 D19 3.12816 -0.00027 0.00000 0.00043 0.00039 3.12855 D20 -0.00032 -0.00027 0.00000 0.00115 0.00111 0.00079 D21 0.47368 0.00012 0.00000 0.08775 0.08739 0.56107 D22 -2.88944 -0.00091 0.00000 0.01338 0.01313 -2.87631 D23 -1.21884 -0.00316 0.00000 0.03463 0.03470 -1.18414 D24 -2.64690 0.00064 0.00000 0.08376 0.08356 -2.56334 D25 0.27317 -0.00038 0.00000 0.00939 0.00930 0.28246 D26 1.94376 -0.00263 0.00000 0.03064 0.03087 1.97464 D27 3.13439 0.00028 0.00000 -0.00131 -0.00123 3.13315 D28 -0.01016 0.00028 0.00000 -0.00220 -0.00212 -0.01228 D29 -0.02998 -0.00028 0.00000 0.00282 0.00274 -0.02723 D30 3.10866 -0.00028 0.00000 0.00193 0.00185 3.11052 D31 -0.44669 -0.00006 0.00000 -0.09212 -0.09175 -0.53845 D32 2.85226 -0.00085 0.00000 -0.08253 -0.08221 2.77005 D33 2.92650 0.00104 0.00000 -0.01542 -0.01553 2.91097 D34 -0.05774 0.00025 0.00000 -0.00583 -0.00598 -0.06372 D35 1.18204 0.00305 0.00000 -0.04322 -0.04338 1.13867 D36 -1.80219 0.00226 0.00000 -0.03363 -0.03383 -1.83602 D37 1.18492 -0.00020 0.00000 0.01940 0.01925 1.20418 D38 -0.92003 0.00059 0.00000 0.03337 0.03359 -0.88644 D39 -3.05632 0.00027 0.00000 0.02910 0.02903 -3.02728 D40 1.88592 0.00001 0.00000 -0.03842 -0.03842 1.84749 Item Value Threshold Converged? Maximum Force 0.011184 0.000450 NO RMS Force 0.001676 0.000300 NO Maximum Displacement 0.149155 0.001800 NO RMS Displacement 0.046072 0.001200 NO Predicted change in Energy= 1.164608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760105 0.755788 -0.017461 2 6 0 -1.097606 1.966456 -0.608908 3 6 0 -2.346199 2.084928 -1.390353 4 6 0 -2.854993 0.808849 -1.961947 5 6 0 -1.976749 -0.375128 -1.747823 6 6 0 -1.209787 -0.451352 -0.590641 7 1 0 -2.599855 4.188782 -1.130907 8 1 0 -0.043324 0.724595 0.805971 9 1 0 -0.675148 2.896058 -0.223165 10 6 0 -2.962281 3.264932 -1.555064 11 6 0 -4.021294 0.687081 -2.609691 12 1 0 -2.174287 -1.260496 -2.354928 13 1 0 -0.835488 -1.403102 -0.227603 14 1 0 -4.376727 -0.244324 -3.027240 15 1 0 -4.705826 1.509347 -2.765846 16 1 0 -3.877159 3.389479 -2.113831 17 16 0 0.118551 1.544274 -2.491912 18 8 0 -0.638943 0.351147 -2.908659 19 8 0 1.474436 1.622854 -2.043617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389041 0.000000 3 C 2.483373 1.477727 0.000000 4 C 2.858740 2.501835 1.487941 0.000000 5 C 2.398613 2.748279 2.513196 1.489619 0.000000 6 C 1.409942 2.420479 2.892005 2.485013 1.390364 7 H 4.050912 2.732758 2.134913 3.489938 4.647378 8 H 1.092149 2.157688 3.460864 3.946385 3.386648 9 H 2.151811 1.091525 2.193780 3.483035 3.836588 10 C 3.675542 2.461353 1.341304 2.491868 3.776039 11 C 4.166501 3.766681 2.499341 1.339648 2.459933 12 H 3.395447 3.823748 3.485946 2.213590 1.091547 13 H 2.170402 3.401180 3.974996 3.461080 2.161082 14 H 4.810296 4.635570 3.496835 2.135344 2.722850 15 H 4.867256 4.228543 2.791257 2.136009 3.469218 16 H 4.587714 3.466367 2.137548 2.779846 4.232941 17 S 2.741652 2.281005 2.753314 3.108646 2.937356 18 O 2.921890 2.847534 2.868096 2.452883 1.914352 19 O 3.138516 2.965106 3.903527 4.406045 3.998763 6 7 8 9 10 6 C 0.000000 7 H 4.873912 0.000000 8 H 2.166567 4.721011 0.000000 9 H 3.409697 2.489905 2.484668 0.000000 10 C 4.220440 1.079240 4.533002 2.672265 0.000000 11 C 3.643784 4.058226 5.243320 4.666024 2.979776 12 H 2.167414 5.601246 4.298008 4.905993 4.662640 13 H 1.085230 5.932800 2.494573 4.302151 5.298674 14 H 4.001173 5.138655 5.866063 5.605936 4.059906 15 H 4.560498 3.779882 5.925592 4.963321 2.754636 16 H 4.918025 1.799035 5.506827 3.751127 1.079228 17 S 3.059712 4.029329 3.402075 2.757624 3.651010 18 O 2.518547 4.661869 3.780569 3.699968 3.964879 19 O 3.690329 4.900701 3.351211 3.091246 4.756003 11 12 13 14 15 11 C 0.000000 12 H 2.696181 0.000000 13 H 4.493614 2.517584 0.000000 14 H 1.080831 2.517012 4.660591 0.000000 15 H 1.081244 3.774860 5.468505 1.803329 0.000000 16 H 2.751292 4.957839 5.981509 3.780001 2.155623 17 S 4.229299 3.625273 3.837227 4.867564 4.832274 18 O 3.412116 2.293751 3.209997 3.786776 4.231000 19 O 5.603496 4.660880 4.217827 6.220127 6.223354 16 17 18 19 16 H 0.000000 17 S 4.417401 0.000000 18 O 4.511015 1.473440 0.000000 19 O 5.636086 1.430233 2.613792 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 0.575204 -0.361481 1.724664 2 6 0 0.213142 0.829983 1.109229 3 6 0 -1.052103 0.915626 0.350615 4 6 0 -1.558837 -0.379893 -0.177421 5 6 0 -0.664046 -1.549066 0.049180 6 6 0 0.126810 -1.587537 1.192061 7 1 0 -1.322619 3.022865 0.560894 8 1 0 1.308701 -0.364108 2.533839 9 1 0 0.633469 1.773468 1.462201 10 6 0 -1.683763 2.084732 0.168157 11 6 0 -2.736591 -0.530102 -0.797896 12 1 0 -0.864432 -2.451833 -0.530761 13 1 0 0.518338 -2.525746 1.571789 14 1 0 -3.090531 -1.475545 -1.183978 15 1 0 -3.432745 0.280943 -0.961191 16 1 0 -2.610962 2.185569 -0.374861 17 16 0 1.395533 0.371228 -0.786681 18 8 0 0.642407 -0.839837 -1.157020 19 8 0 2.759263 0.474982 -0.368300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5705839 0.9450280 0.8595030 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 348.1466857341 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Alt. Endo\CP2215_SO2_altendo_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 0.011840 -0.005900 -0.003526 Ang= 1.57 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) = 0.634093016754E-02 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 1.0002 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 0.000444154 -0.004505119 0.000994403 2 6 0.000905367 0.002700803 -0.002630036 3 6 -0.000847148 0.000228295 0.000003256 4 6 -0.000829652 0.000160863 -0.000106033 5 6 0.000335272 0.001211699 -0.004060447 6 6 0.002739087 0.001211970 0.002996679 7 1 0.000004750 0.000008708 0.000011711 8 1 -0.000240345 -0.000017952 0.000168352 9 1 -0.000197660 0.000292430 0.000535732 10 6 0.000051774 -0.000172670 0.000004081 11 6 0.000084459 0.000076536 0.000082480 12 1 -0.000183492 -0.000231632 0.000001288 13 1 -0.000201788 -0.000031067 0.000242867 14 1 -0.000001481 0.000000127 0.000015541 15 1 0.000019976 0.000005497 -0.000038348 16 1 0.000012152 0.000005810 -0.000053068 17 16 0.000609619 0.002992382 0.001261649 18 8 -0.003208557 -0.003982256 0.000195578 19 8 0.000503514 0.000045576 0.000374316 ------------------------------------------------------------------- Cartesian Forces: Max 0.004505119 RMS 0.001403483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003516007 RMS 0.000837650 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 --- -0.04878 0.00195 0.00850 0.01074 0.01267 Eigenvalues --- 0.01713 0.01833 0.01939 0.01977 0.02071 Eigenvalues --- 0.02385 0.02865 0.04132 0.04413 0.04548 Eigenvalues --- 0.04789 0.06851 0.07801 0.08526 0.08548 Eigenvalues --- 0.08658 0.10160 0.10477 0.10684 0.10798 Eigenvalues --- 0.10928 0.13824 0.14149 0.14837 0.15603 Eigenvalues --- 0.17890 0.19273 0.25989 0.26299 0.26849 Eigenvalues --- 0.26934 0.27224 0.27904 0.27944 0.28095 Eigenvalues --- 0.29211 0.36905 0.37812 0.39023 0.45757 Eigenvalues --- 0.49705 0.56798 0.60190 0.72325 0.75600 Eigenvalues --- 0.77065 Eigenvectors required to have negative eigenvalues: R12 D1 D9 R18 D3 1 0.76748 -0.20622 0.19991 -0.18115 -0.17490 D31 D21 D10 D32 R2 1 0.17204 -0.16261 0.16128 0.14672 0.13910 RFO step: Lambda0=4.296709203D-04 Lambda=-1.80050368D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01388175 RMS(Int)= 0.00009889 Iteration 2 RMS(Cart)= 0.00014105 RMS(Int)= 0.00003953 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62491 0.00352 0.00000 -0.00319 -0.00318 2.62173 R2 2.66440 -0.00179 0.00000 0.00519 0.00520 2.66960 R3 2.06386 -0.00003 0.00000 -0.00040 -0.00040 2.06346 R4 2.79250 0.00094 0.00000 0.00012 0.00013 2.79263 R5 2.06268 0.00036 0.00000 0.00032 0.00032 2.06301 R6 2.81180 0.00021 0.00000 0.00011 0.00011 2.81191 R7 2.53470 -0.00017 0.00000 0.00023 0.00023 2.53493 R8 2.81497 0.00052 0.00000 -0.00223 -0.00224 2.81273 R9 2.53157 -0.00013 0.00000 0.00044 0.00044 2.53201 R10 2.62741 0.00327 0.00000 -0.00446 -0.00446 2.62294 R11 2.06272 0.00022 0.00000 0.00003 0.00003 2.06275 R12 3.61760 -0.00293 0.00000 0.06600 0.06600 3.68361 R13 2.05079 0.00004 0.00000 0.00044 0.00044 2.05122 R14 2.03947 0.00001 0.00000 0.00010 0.00010 2.03957 R15 2.03945 0.00002 0.00000 0.00016 0.00016 2.03960 R16 2.04247 -0.00001 0.00000 -0.00001 -0.00001 2.04247 R17 2.04326 0.00000 0.00000 -0.00017 -0.00017 2.04308 R18 2.78440 0.00349 0.00000 -0.00514 -0.00514 2.77926 R19 2.70275 0.00060 0.00000 -0.00153 -0.00153 2.70122 A1 2.08935 -0.00020 0.00000 0.00227 0.00217 2.09152 A2 2.10063 0.00011 0.00000 0.00097 0.00100 2.10163 A3 2.08446 0.00008 0.00000 -0.00221 -0.00218 2.08228 A4 2.09479 -0.00017 0.00000 0.00444 0.00430 2.09909 A5 2.09183 -0.00002 0.00000 0.00138 0.00137 2.09319 A6 2.03267 0.00002 0.00000 0.00048 0.00046 2.03313 A7 2.00789 0.00024 0.00000 0.00362 0.00352 2.01141 A8 2.12182 -0.00006 0.00000 -0.00238 -0.00233 2.11949 A9 2.15346 -0.00017 0.00000 -0.00124 -0.00119 2.15227 A10 2.00957 -0.00020 0.00000 0.00334 0.00323 2.01279 A11 2.16687 0.00002 0.00000 -0.00236 -0.00230 2.16457 A12 2.10661 0.00018 0.00000 -0.00100 -0.00094 2.10567 A13 2.08109 0.00025 0.00000 0.00734 0.00716 2.08825 A14 2.04659 -0.00002 0.00000 -0.00107 -0.00110 2.04549 A15 1.59411 -0.00037 0.00000 -0.00738 -0.00733 1.58678 A16 2.11562 -0.00021 0.00000 0.00010 0.00005 2.11567 A17 1.71125 -0.00043 0.00000 -0.01258 -0.01254 1.69871 A18 1.66788 0.00074 0.00000 -0.00107 -0.00109 1.66679 A19 2.05708 -0.00005 0.00000 0.00430 0.00417 2.06125 A20 2.10002 -0.00010 0.00000 -0.00348 -0.00345 2.09657 A21 2.11386 0.00016 0.00000 0.00084 0.00088 2.11474 A22 2.15384 0.00000 0.00000 0.00007 0.00007 2.15391 A23 2.15853 0.00000 0.00000 -0.00001 -0.00001 2.15852 A24 1.97074 0.00001 0.00000 -0.00006 -0.00006 1.97069 A25 2.15486 -0.00001 0.00000 -0.00042 -0.00042 2.15445 A26 2.15541 0.00001 0.00000 0.00045 0.00045 2.15587 A27 1.97290 0.00000 0.00000 -0.00003 -0.00003 1.97287 A28 2.24020 0.00011 0.00000 0.00603 0.00603 2.24623 A29 2.08859 -0.00288 0.00000 -0.00953 -0.00953 2.07906 D1 0.48918 0.00027 0.00000 -0.02455 -0.02456 0.46462 D2 -3.04194 -0.00023 0.00000 -0.00606 -0.00606 -3.04800 D3 -2.79490 0.00028 0.00000 -0.01641 -0.01642 -2.81132 D4 -0.04284 -0.00023 0.00000 0.00208 0.00209 -0.04075 D5 0.00771 -0.00025 0.00000 -0.00403 -0.00403 0.00368 D6 2.98377 -0.00019 0.00000 0.00719 0.00718 2.99095 D7 -2.99272 -0.00026 0.00000 -0.01235 -0.01234 -3.00506 D8 -0.01666 -0.00020 0.00000 -0.00113 -0.00113 -0.01779 D9 -0.43117 -0.00030 0.00000 0.02394 0.02396 -0.40721 D10 2.70571 -0.00017 0.00000 0.02303 0.02305 2.72876 D11 3.08718 0.00019 0.00000 0.00590 0.00591 3.09309 D12 -0.05912 0.00032 0.00000 0.00499 0.00499 -0.05412 D13 -0.07711 0.00015 0.00000 0.00218 0.00218 -0.07492 D14 3.04664 0.00028 0.00000 0.00124 0.00124 3.04787 D15 3.06929 0.00002 0.00000 0.00311 0.00312 3.07241 D16 -0.09015 0.00015 0.00000 0.00218 0.00218 -0.08798 D17 -0.00793 -0.00008 0.00000 0.00105 0.00105 -0.00688 D18 -3.13570 -0.00011 0.00000 0.00037 0.00037 -3.13532 D19 3.12855 0.00007 0.00000 0.00007 0.00007 3.12862 D20 0.00079 0.00003 0.00000 -0.00061 -0.00061 0.00018 D21 0.56107 0.00005 0.00000 -0.02928 -0.02932 0.53175 D22 -2.87631 0.00009 0.00000 -0.00631 -0.00632 -2.88263 D23 -1.18414 0.00073 0.00000 -0.01146 -0.01145 -1.19559 D24 -2.56334 -0.00007 0.00000 -0.02837 -0.02839 -2.59174 D25 0.28246 -0.00002 0.00000 -0.00539 -0.00539 0.27707 D26 1.97464 0.00061 0.00000 -0.01054 -0.01052 1.96411 D27 3.13315 -0.00005 0.00000 0.00052 0.00053 3.13368 D28 -0.01228 -0.00003 0.00000 0.00134 0.00134 -0.01094 D29 -0.02723 0.00008 0.00000 -0.00042 -0.00043 -0.02766 D30 3.11052 0.00010 0.00000 0.00039 0.00039 3.11090 D31 -0.53845 -0.00003 0.00000 0.03065 0.03070 -0.50775 D32 2.77005 -0.00007 0.00000 0.01976 0.01979 2.78985 D33 2.91097 -0.00011 0.00000 0.00688 0.00688 2.91785 D34 -0.06372 -0.00015 0.00000 -0.00402 -0.00402 -0.06774 D35 1.13867 -0.00066 0.00000 0.01628 0.01626 1.15493 D36 -1.83602 -0.00070 0.00000 0.00538 0.00535 -1.83066 D37 1.20418 -0.00028 0.00000 -0.01045 -0.01046 1.19371 D38 -0.88644 -0.00042 0.00000 -0.01525 -0.01524 -0.90168 D39 -3.02728 -0.00028 0.00000 -0.01251 -0.01252 -3.03980 D40 1.84749 -0.00041 0.00000 0.00894 0.00894 1.85644 Item Value Threshold Converged? Maximum Force 0.003516 0.000450 NO RMS Force 0.000838 0.000300 NO Maximum Displacement 0.042136 0.001800 NO RMS Displacement 0.013901 0.001200 NO Predicted change in Energy= 1.264324D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755987 0.754083 -0.013810 2 6 0 -1.105943 1.966017 -0.591319 3 6 0 -2.347535 2.082360 -1.384280 4 6 0 -2.856706 0.806822 -1.956902 5 6 0 -1.990237 -0.382451 -1.732634 6 6 0 -1.205975 -0.454855 -0.589726 7 1 0 -2.597667 4.187797 -1.132767 8 1 0 -0.035298 0.719934 0.805806 9 1 0 -0.688574 2.896151 -0.200868 10 6 0 -2.959277 3.263612 -1.557022 11 6 0 -4.018197 0.691316 -2.614840 12 1 0 -2.193522 -1.268827 -2.336390 13 1 0 -0.824312 -1.405055 -0.229615 14 1 0 -4.375774 -0.238876 -3.033251 15 1 0 -4.695689 1.517559 -2.779822 16 1 0 -3.869309 3.389063 -2.123608 17 16 0 0.116213 1.544551 -2.508912 18 8 0 -0.628944 0.345957 -2.922590 19 8 0 1.469950 1.645011 -2.061076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387360 0.000000 3 C 2.485062 1.477794 0.000000 4 C 2.862063 2.504739 1.488000 0.000000 5 C 2.401966 2.756788 2.514817 1.488434 0.000000 6 C 1.412692 2.422938 2.893429 2.487149 1.388002 7 H 4.053916 2.730332 2.135109 3.489597 4.649299 8 H 1.091938 2.156609 3.463975 3.949740 3.388321 9 H 2.151277 1.091695 2.194282 3.485648 3.845760 10 C 3.678821 2.459916 1.341427 2.491233 3.776726 11 C 4.172686 3.768385 2.498077 1.339883 2.458431 12 H 3.398978 3.833056 3.487218 2.211820 1.091562 13 H 2.170971 3.402098 3.976873 3.465046 2.159668 14 H 4.817245 4.638576 3.495854 2.135318 2.720847 15 H 4.873907 4.228113 2.789331 2.136400 3.467868 16 H 4.592074 3.465424 2.137727 2.778691 4.231796 17 S 2.758823 2.312674 2.761176 3.112428 2.958560 18 O 2.940018 2.878706 2.887049 2.471412 1.949280 19 O 3.152752 2.983028 3.901605 4.408329 4.023851 6 7 8 9 10 6 C 0.000000 7 H 4.877080 0.000000 8 H 2.167515 4.727565 0.000000 9 H 3.412939 2.486246 2.485173 0.000000 10 C 4.223355 1.079292 4.539043 2.670257 0.000000 11 C 3.650121 4.054605 5.250249 4.666363 2.976071 12 H 2.165326 5.602391 4.299593 4.916541 4.662275 13 H 1.085461 5.936367 2.492030 4.303443 5.302503 14 H 4.008128 5.135070 5.873450 5.607695 4.056247 15 H 4.567827 3.774210 5.933985 4.960695 2.749376 16 H 4.921570 1.799115 5.514105 3.749262 1.079312 17 S 3.070681 4.030592 3.419108 2.793130 3.649645 18 O 2.533085 4.673229 3.793838 3.730257 3.975920 19 O 3.706061 4.886003 3.367574 3.112066 4.742573 11 12 13 14 15 11 C 0.000000 12 H 2.692422 0.000000 13 H 4.503884 2.516306 0.000000 14 H 1.080827 2.511701 4.672605 0.000000 15 H 1.081153 3.771130 5.480218 1.803229 0.000000 16 H 2.746146 4.954744 5.986884 3.774375 2.148500 17 S 4.222864 3.644137 3.844470 4.861430 4.819598 18 O 3.420675 2.323588 3.218124 3.793813 4.234555 19 O 5.597852 4.689060 4.233295 6.218252 6.208700 16 17 18 19 16 H 0.000000 17 S 4.408523 0.000000 18 O 4.516507 1.470720 0.000000 19 O 5.617234 1.429424 2.614403 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 0.569061 -0.378815 1.731690 2 6 0 0.202472 0.820051 1.137466 3 6 0 -1.051354 0.913778 0.360927 4 6 0 -1.560177 -0.375308 -0.180831 5 6 0 -0.682464 -1.554607 0.052215 6 6 0 0.118912 -1.600988 1.184555 7 1 0 -1.312068 3.021785 0.577777 8 1 0 1.301883 -0.393273 2.541068 9 1 0 0.619184 1.759870 1.504738 10 6 0 -1.673564 2.087660 0.175779 11 6 0 -2.730360 -0.510396 -0.819351 12 1 0 -0.888539 -2.453180 -0.532258 13 1 0 0.512248 -2.541936 1.556213 14 1 0 -3.087699 -1.450395 -1.215457 15 1 0 -3.415789 0.308256 -0.989315 16 1 0 -2.592620 2.196794 -0.379506 17 16 0 1.399268 0.371578 -0.789970 18 8 0 0.656293 -0.839212 -1.170745 19 8 0 2.758701 0.489036 -0.364059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5559905 0.9415787 0.8588651 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 347.6739759195 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Alt. Endo\CP2215_SO2_altendo_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003665 0.001526 0.001149 Ang= -0.47 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) = 0.643614147350E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 1.0002 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 0.000008389 0.000707561 -0.000107546 2 6 -0.000317617 -0.000357079 0.000403992 3 6 0.000131600 -0.000033400 -0.000020513 4 6 0.000270289 -0.000025936 -0.000016726 5 6 -0.000333426 -0.000299788 0.000919646 6 6 -0.000471535 -0.000265575 -0.000565542 7 1 -0.000000947 -0.000001947 -0.000003192 8 1 0.000064554 -0.000009526 -0.000038157 9 1 0.000072001 -0.000046838 -0.000124565 10 6 -0.000010635 0.000031388 -0.000016430 11 6 -0.000009040 -0.000021020 -0.000034636 12 1 0.000074279 0.000073756 -0.000027338 13 1 0.000062956 0.000003662 -0.000060644 14 1 -0.000000547 -0.000001740 -0.000007174 15 1 -0.000006699 0.000001666 0.000010345 16 1 0.000001176 0.000001379 0.000007717 17 16 -0.000079350 -0.000498819 -0.000074937 18 8 0.000562806 0.000734666 -0.000129763 19 8 -0.000018253 0.000007590 -0.000114536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919646 RMS 0.000260066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000610726 RMS 0.000146871 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 --- -0.06048 0.00198 0.00863 0.01076 0.01319 Eigenvalues --- 0.01709 0.01839 0.01939 0.01976 0.02088 Eigenvalues --- 0.02425 0.02867 0.04178 0.04414 0.04570 Eigenvalues --- 0.04796 0.06854 0.07827 0.08526 0.08553 Eigenvalues --- 0.08661 0.10170 0.10484 0.10685 0.10799 Eigenvalues --- 0.10936 0.13837 0.14152 0.14838 0.15611 Eigenvalues --- 0.17892 0.19277 0.25989 0.26306 0.26849 Eigenvalues --- 0.26934 0.27228 0.27915 0.27944 0.28096 Eigenvalues --- 0.29387 0.36914 0.37822 0.39024 0.45758 Eigenvalues --- 0.49706 0.56816 0.60188 0.72338 0.75600 Eigenvalues --- 0.77066 Eigenvectors required to have negative eigenvalues: R12 D1 D9 R18 D31 1 0.76909 -0.20058 0.19306 -0.18904 0.17217 D3 D21 D10 D32 R2 1 -0.17094 -0.16376 0.15852 0.14709 0.14555 RFO step: Lambda0=1.395927329D-05 Lambda=-5.44489039D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00279704 RMS(Int)= 0.00000421 Iteration 2 RMS(Cart)= 0.00000678 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62173 -0.00044 0.00000 0.00119 0.00119 2.62292 R2 2.66960 0.00036 0.00000 -0.00114 -0.00114 2.66846 R3 2.06346 0.00001 0.00000 0.00005 0.00005 2.06352 R4 2.79263 -0.00020 0.00000 0.00006 0.00006 2.79268 R5 2.06301 -0.00006 0.00000 0.00002 0.00002 2.06303 R6 2.81191 -0.00009 0.00000 -0.00006 -0.00006 2.81185 R7 2.53493 0.00003 0.00000 -0.00006 -0.00006 2.53487 R8 2.81273 -0.00014 0.00000 0.00020 0.00020 2.81293 R9 2.53201 0.00003 0.00000 -0.00003 -0.00003 2.53198 R10 2.62294 -0.00060 0.00000 0.00098 0.00098 2.62392 R11 2.06275 -0.00006 0.00000 -0.00003 -0.00003 2.06273 R12 3.68361 0.00061 0.00000 -0.01035 -0.01035 3.67326 R13 2.05122 0.00000 0.00000 -0.00005 -0.00005 2.05118 R14 2.03957 0.00000 0.00000 -0.00001 -0.00001 2.03955 R15 2.03960 0.00000 0.00000 -0.00002 -0.00002 2.03958 R16 2.04247 0.00000 0.00000 0.00001 0.00001 2.04247 R17 2.04308 0.00000 0.00000 0.00004 0.00004 2.04312 R18 2.77926 -0.00050 0.00000 0.00142 0.00142 2.78068 R19 2.70122 -0.00005 0.00000 0.00047 0.00047 2.70169 A1 2.09152 0.00001 0.00000 -0.00052 -0.00052 2.09100 A2 2.10163 0.00000 0.00000 -0.00020 -0.00019 2.10144 A3 2.08228 -0.00001 0.00000 0.00052 0.00052 2.08280 A4 2.09909 0.00008 0.00000 -0.00070 -0.00071 2.09839 A5 2.09319 -0.00002 0.00000 -0.00048 -0.00049 2.09271 A6 2.03313 -0.00001 0.00000 -0.00004 -0.00004 2.03309 A7 2.01141 -0.00009 0.00000 -0.00067 -0.00068 2.01074 A8 2.11949 0.00004 0.00000 0.00040 0.00040 2.11989 A9 2.15227 0.00005 0.00000 0.00027 0.00028 2.15254 A10 2.01279 0.00008 0.00000 -0.00046 -0.00046 2.01233 A11 2.16457 -0.00002 0.00000 0.00036 0.00036 2.16493 A12 2.10567 -0.00007 0.00000 0.00011 0.00011 2.10578 A13 2.08825 0.00005 0.00000 -0.00052 -0.00053 2.08772 A14 2.04549 -0.00006 0.00000 0.00019 0.00019 2.04568 A15 1.58678 0.00002 0.00000 -0.00018 -0.00018 1.58660 A16 2.11567 0.00004 0.00000 -0.00014 -0.00014 2.11554 A17 1.69871 -0.00001 0.00000 0.00152 0.00152 1.70023 A18 1.66679 -0.00009 0.00000 0.00031 0.00031 1.66710 A19 2.06125 -0.00006 0.00000 -0.00074 -0.00074 2.06051 A20 2.09657 0.00005 0.00000 0.00069 0.00069 2.09726 A21 2.11474 0.00000 0.00000 -0.00023 -0.00023 2.11451 A22 2.15391 0.00000 0.00000 0.00000 0.00000 2.15392 A23 2.15852 0.00000 0.00000 0.00001 0.00001 2.15853 A24 1.97069 0.00000 0.00000 -0.00001 -0.00001 1.97068 A25 2.15445 0.00000 0.00000 0.00008 0.00008 2.15453 A26 2.15587 0.00000 0.00000 -0.00009 -0.00009 2.15578 A27 1.97287 0.00000 0.00000 0.00001 0.00001 1.97287 A28 2.24623 -0.00001 0.00000 -0.00133 -0.00133 2.24490 A29 2.07906 0.00052 0.00000 0.00171 0.00171 2.08077 D1 0.46462 -0.00009 0.00000 0.00466 0.00466 0.46928 D2 -3.04800 0.00007 0.00000 0.00087 0.00087 -3.04712 D3 -2.81132 -0.00010 0.00000 0.00301 0.00301 -2.80831 D4 -0.04075 0.00005 0.00000 -0.00078 -0.00078 -0.04152 D5 0.00368 0.00005 0.00000 0.00040 0.00040 0.00408 D6 2.99095 0.00002 0.00000 -0.00163 -0.00163 2.98933 D7 -3.00506 0.00006 0.00000 0.00208 0.00208 -3.00298 D8 -0.01779 0.00003 0.00000 0.00006 0.00006 -0.01773 D9 -0.40721 0.00007 0.00000 -0.00564 -0.00564 -0.41285 D10 2.72876 0.00008 0.00000 -0.00503 -0.00502 2.72373 D11 3.09309 -0.00007 0.00000 -0.00189 -0.00189 3.09120 D12 -0.05412 -0.00007 0.00000 -0.00128 -0.00128 -0.05540 D13 -0.07492 0.00001 0.00000 0.00193 0.00193 -0.07300 D14 3.04787 0.00000 0.00000 0.00273 0.00273 3.05061 D15 3.07241 0.00000 0.00000 0.00130 0.00130 3.07371 D16 -0.08798 0.00000 0.00000 0.00210 0.00210 -0.08587 D17 -0.00688 0.00000 0.00000 -0.00048 -0.00048 -0.00736 D18 -3.13532 0.00000 0.00000 -0.00035 -0.00035 -3.13567 D19 3.12862 0.00000 0.00000 0.00019 0.00019 3.12881 D20 0.00018 0.00001 0.00000 0.00032 0.00032 0.00050 D21 0.53175 -0.00005 0.00000 0.00291 0.00291 0.53465 D22 -2.88263 0.00004 0.00000 0.00103 0.00103 -2.88160 D23 -1.19559 -0.00005 0.00000 0.00131 0.00131 -1.19428 D24 -2.59174 -0.00004 0.00000 0.00213 0.00213 -2.58961 D25 0.27707 0.00005 0.00000 0.00025 0.00025 0.27732 D26 1.96411 -0.00004 0.00000 0.00053 0.00053 1.96464 D27 3.13368 0.00000 0.00000 -0.00033 -0.00033 3.13335 D28 -0.01094 -0.00001 0.00000 -0.00040 -0.00040 -0.01134 D29 -0.02766 -0.00001 0.00000 0.00051 0.00051 -0.02715 D30 3.11090 -0.00001 0.00000 0.00045 0.00045 3.11135 D31 -0.50775 0.00006 0.00000 -0.00417 -0.00417 -0.51192 D32 2.78985 0.00008 0.00000 -0.00221 -0.00221 2.78763 D33 2.91785 -0.00002 0.00000 -0.00227 -0.00227 2.91558 D34 -0.06774 0.00001 0.00000 -0.00031 -0.00031 -0.06805 D35 1.15493 0.00008 0.00000 -0.00359 -0.00359 1.15134 D36 -1.83066 0.00011 0.00000 -0.00163 -0.00163 -1.83229 D37 1.19371 0.00017 0.00000 0.00373 0.00373 1.19744 D38 -0.90168 0.00012 0.00000 0.00414 0.00414 -0.89753 D39 -3.03980 0.00010 0.00000 0.00392 0.00392 -3.03589 D40 1.85644 0.00022 0.00000 -0.00036 -0.00036 1.85608 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.010198 0.001800 NO RMS Displacement 0.002796 0.001200 NO Predicted change in Energy= 4.258817D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755914 0.754509 -0.014744 2 6 0 -1.104105 1.966213 -0.595305 3 6 0 -2.347790 2.082719 -1.385013 4 6 0 -2.856736 0.807100 -1.957572 5 6 0 -1.988989 -0.381488 -1.733914 6 6 0 -1.206488 -0.454205 -0.589192 7 1 0 -2.598974 4.187740 -1.131365 8 1 0 -0.035121 0.721298 0.804856 9 1 0 -0.685427 2.896365 -0.206264 10 6 0 -2.960764 3.263614 -1.555574 11 6 0 -4.018148 0.690886 -2.615493 12 1 0 -2.191086 -1.267777 -2.338169 13 1 0 -0.825807 -1.404620 -0.228688 14 1 0 -4.375187 -0.239463 -3.034027 15 1 0 -4.696176 1.516755 -2.780281 16 1 0 -3.872117 3.388801 -2.120070 17 16 0 0.116471 1.544513 -2.504400 18 8 0 -0.632065 0.347591 -2.919486 19 8 0 1.471638 1.639616 -2.058926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387989 0.000000 3 C 2.485125 1.477825 0.000000 4 C 2.861957 2.504202 1.487969 0.000000 5 C 2.401356 2.755204 2.514515 1.488539 0.000000 6 C 1.412090 2.422590 2.893421 2.487302 1.388519 7 H 4.053491 2.730783 2.135075 3.489668 4.648977 8 H 1.091966 2.157079 3.463731 3.949668 3.388080 9 H 2.151556 1.091708 2.194293 3.485210 3.844126 10 C 3.678468 2.460193 1.341395 2.491362 3.776628 11 C 4.172543 3.768191 2.498274 1.339868 2.458588 12 H 3.398186 3.831161 3.486960 2.212027 1.091548 13 H 2.170828 3.402113 3.976814 3.464883 2.159976 14 H 4.816968 4.638140 3.496014 2.135356 2.721104 15 H 4.873898 4.228369 2.789624 2.136352 3.468007 16 H 4.591580 3.465625 2.137693 2.778953 4.232064 17 S 2.753824 2.304838 2.759579 3.111713 2.955687 18 O 2.935719 2.871337 2.882532 2.466898 1.943805 19 O 3.150251 2.980487 3.903656 4.408875 4.020750 6 7 8 9 10 6 C 0.000000 7 H 4.876538 0.000000 8 H 2.167320 4.726363 0.000000 9 H 3.412398 2.486991 2.485192 0.000000 10 C 4.222979 1.079285 4.538104 2.670706 0.000000 11 C 3.650008 4.055204 5.250163 4.666428 2.976645 12 H 2.165699 5.602269 4.299210 4.914480 4.662442 13 H 1.085435 5.935776 2.492574 4.303334 5.301988 14 H 4.007990 5.135677 5.873351 5.607494 4.056841 15 H 4.567655 3.775095 5.933919 4.961350 2.750105 16 H 4.921164 1.799093 5.513012 3.749686 1.079301 17 S 3.068079 4.030573 3.413478 2.784237 3.650337 18 O 2.530436 4.670423 3.790345 3.722992 3.973196 19 O 3.703588 4.891133 3.363759 3.108810 4.747307 11 12 13 14 15 11 C 0.000000 12 H 2.692847 0.000000 13 H 4.503223 2.516470 0.000000 14 H 1.080831 2.512358 4.671789 0.000000 15 H 1.081174 3.771546 5.479490 1.803253 0.000000 16 H 2.746910 4.955517 5.986168 3.775274 2.149304 17 S 4.223280 3.641624 3.842412 4.861899 4.820628 18 O 3.416990 2.319028 3.216857 3.790609 4.231232 19 O 5.598894 4.684705 4.230295 6.218289 6.211069 16 17 18 19 16 H 0.000000 17 S 4.411116 0.000000 18 O 4.515082 1.471470 0.000000 19 O 5.623087 1.429675 2.614471 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 0.571790 -0.375439 1.729647 2 6 0 0.205026 0.822026 1.131252 3 6 0 -1.051968 0.913791 0.359558 4 6 0 -1.560115 -0.376554 -0.179744 5 6 0 -0.679750 -1.554060 0.053042 6 6 0 0.121459 -1.598498 1.186211 7 1 0 -1.315329 3.021464 0.576123 8 1 0 1.305808 -0.387217 2.538022 9 1 0 0.622660 1.762711 1.495286 10 6 0 -1.676692 2.086535 0.175897 11 6 0 -2.730947 -0.514263 -0.816481 12 1 0 -0.884612 -2.453509 -0.530481 13 1 0 0.515177 -2.538809 1.559001 14 1 0 -3.087420 -1.455266 -1.210988 15 1 0 -3.417880 0.303165 -0.986399 16 1 0 -2.597879 2.193862 -0.376178 17 16 0 1.398200 0.372007 -0.788669 18 8 0 0.652405 -0.838345 -1.168225 19 8 0 2.759528 0.485877 -0.367021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590526 0.9421353 0.8589192 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 347.7619498667 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Alt. Endo\CP2215_SO2_altendo_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000635 -0.000445 -0.000295 Ang= 0.10 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) = 0.644065600142E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0002 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 0.000003384 -0.000048717 0.000025437 2 6 0.000017969 0.000035568 -0.000004308 3 6 -0.000013140 0.000002413 -0.000012180 4 6 0.000013259 -0.000005570 0.000012328 5 6 -0.000015319 -0.000001843 -0.000001793 6 6 -0.000005144 0.000009478 0.000003983 7 1 0.000000128 0.000000457 0.000000009 8 1 0.000001198 -0.000001546 0.000000316 9 1 -0.000005416 0.000007604 0.000011139 10 6 0.000001497 -0.000001938 -0.000000687 11 6 0.000000498 0.000000817 -0.000002767 12 1 0.000005291 0.000007879 -0.000002245 13 1 0.000004155 -0.000000647 -0.000002329 14 1 -0.000000060 -0.000000044 -0.000000171 15 1 -0.000000024 -0.000000057 -0.000000268 16 1 -0.000000251 0.000000115 -0.000000376 17 16 -0.000001274 0.000016574 -0.000051680 18 8 -0.000001119 -0.000021025 0.000004844 19 8 -0.000005632 0.000000483 0.000020747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051680 RMS 0.000013194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044751 RMS 0.000012561 Search for a saddle point. Step number 4 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 4 ITU= 0 0 0 0 Eigenvalues --- -0.06030 0.00194 0.00873 0.01076 0.01312 Eigenvalues --- 0.01700 0.01840 0.01937 0.01967 0.02091 Eigenvalues --- 0.02435 0.02866 0.04165 0.04415 0.04579 Eigenvalues --- 0.04917 0.06893 0.07849 0.08526 0.08557 Eigenvalues --- 0.08671 0.10175 0.10483 0.10685 0.10800 Eigenvalues --- 0.10934 0.13855 0.14174 0.14838 0.15626 Eigenvalues --- 0.17909 0.19339 0.25989 0.26314 0.26849 Eigenvalues --- 0.26935 0.27230 0.27922 0.27944 0.28097 Eigenvalues --- 0.29635 0.36918 0.37836 0.39027 0.45762 Eigenvalues --- 0.49710 0.56816 0.60194 0.72420 0.75601 Eigenvalues --- 0.77075 Eigenvectors required to have negative eigenvalues: R12 D1 D9 R18 D31 1 0.77539 -0.19692 0.18904 -0.18671 0.17467 D21 D3 D10 R2 D32 1 -0.16665 -0.16495 0.15596 0.14432 0.14414 RFO step: Lambda0=5.905169860D-10 Lambda=-1.07403929D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028419 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62292 0.00004 0.00000 0.00004 0.00004 2.62296 R2 2.66846 -0.00001 0.00000 0.00000 0.00000 2.66846 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.79268 0.00002 0.00000 0.00001 0.00001 2.79270 R5 2.06303 0.00001 0.00000 0.00001 0.00001 2.06304 R6 2.81185 0.00001 0.00000 0.00000 0.00000 2.81185 R7 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R8 2.81293 -0.00001 0.00000 -0.00002 -0.00002 2.81291 R9 2.53198 0.00000 0.00000 0.00000 0.00000 2.53199 R10 2.62392 0.00001 0.00000 0.00000 0.00000 2.62392 R11 2.06273 -0.00001 0.00000 -0.00002 -0.00002 2.06271 R12 3.67326 0.00001 0.00000 -0.00020 -0.00020 3.67305 R13 2.05118 0.00000 0.00000 0.00001 0.00001 2.05118 R14 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R15 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R16 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.78068 0.00000 0.00000 0.00001 0.00001 2.78068 R19 2.70169 0.00000 0.00000 0.00000 0.00000 2.70170 A1 2.09100 -0.00001 0.00000 0.00001 0.00001 2.09101 A2 2.10144 0.00000 0.00000 -0.00001 -0.00001 2.10142 A3 2.08280 0.00000 0.00000 -0.00001 -0.00001 2.08280 A4 2.09839 -0.00001 0.00000 -0.00002 -0.00002 2.09837 A5 2.09271 0.00001 0.00000 0.00000 0.00000 2.09271 A6 2.03309 0.00001 0.00000 0.00001 0.00001 2.03310 A7 2.01074 0.00001 0.00000 -0.00001 -0.00001 2.01073 A8 2.11989 0.00000 0.00000 0.00001 0.00001 2.11991 A9 2.15254 0.00000 0.00000 -0.00001 -0.00001 2.15254 A10 2.01233 0.00000 0.00000 0.00004 0.00004 2.01237 A11 2.16493 0.00000 0.00000 -0.00002 -0.00002 2.16491 A12 2.10578 0.00000 0.00000 -0.00002 -0.00002 2.10577 A13 2.08772 -0.00001 0.00000 -0.00006 -0.00006 2.08767 A14 2.04568 0.00001 0.00000 0.00003 0.00003 2.04571 A15 1.58660 -0.00001 0.00000 0.00016 0.00016 1.58676 A16 2.11554 -0.00001 0.00000 0.00004 0.00004 2.11558 A17 1.70023 0.00004 0.00000 0.00008 0.00008 1.70031 A18 1.66710 -0.00002 0.00000 -0.00029 -0.00029 1.66681 A19 2.06051 0.00002 0.00000 0.00002 0.00002 2.06053 A20 2.09726 -0.00001 0.00000 -0.00002 -0.00002 2.09724 A21 2.11451 -0.00001 0.00000 -0.00002 -0.00002 2.11449 A22 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15391 A23 2.15853 0.00000 0.00000 0.00001 0.00001 2.15853 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A26 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.24490 0.00001 0.00000 0.00001 0.00001 2.24491 A29 2.08077 0.00003 0.00000 0.00004 0.00004 2.08081 D1 0.46928 0.00000 0.00000 -0.00006 -0.00006 0.46922 D2 -3.04712 -0.00001 0.00000 -0.00009 -0.00009 -3.04721 D3 -2.80831 0.00000 0.00000 -0.00011 -0.00011 -2.80842 D4 -0.04152 -0.00001 0.00000 -0.00014 -0.00014 -0.04167 D5 0.00408 -0.00001 0.00000 0.00002 0.00002 0.00409 D6 2.98933 0.00000 0.00000 -0.00013 -0.00013 2.98920 D7 -3.00298 -0.00001 0.00000 0.00007 0.00007 -3.00291 D8 -0.01773 0.00000 0.00000 -0.00007 -0.00007 -0.01780 D9 -0.41285 0.00001 0.00000 0.00014 0.00014 -0.41271 D10 2.72373 0.00000 0.00000 0.00012 0.00012 2.72386 D11 3.09120 0.00001 0.00000 0.00017 0.00017 3.09137 D12 -0.05540 0.00000 0.00000 0.00015 0.00015 -0.05525 D13 -0.07300 -0.00001 0.00000 -0.00017 -0.00017 -0.07316 D14 3.05061 -0.00001 0.00000 -0.00012 -0.00012 3.05048 D15 3.07371 0.00000 0.00000 -0.00015 -0.00015 3.07356 D16 -0.08587 0.00000 0.00000 -0.00011 -0.00011 -0.08598 D17 -0.00736 0.00000 0.00000 0.00000 0.00000 -0.00736 D18 -3.13567 0.00000 0.00000 -0.00001 -0.00001 -3.13567 D19 3.12881 0.00000 0.00000 -0.00002 -0.00002 3.12879 D20 0.00050 0.00000 0.00000 -0.00002 -0.00002 0.00048 D21 0.53465 0.00000 0.00000 0.00013 0.00013 0.53478 D22 -2.88160 0.00000 0.00000 0.00020 0.00020 -2.88140 D23 -1.19428 -0.00003 0.00000 -0.00005 -0.00005 -1.19433 D24 -2.58961 0.00000 0.00000 0.00009 0.00009 -2.58953 D25 0.27732 0.00000 0.00000 0.00016 0.00016 0.27748 D26 1.96464 -0.00003 0.00000 -0.00009 -0.00009 1.96455 D27 3.13335 0.00000 0.00000 -0.00002 -0.00002 3.13333 D28 -0.01134 0.00000 0.00000 -0.00004 -0.00004 -0.01139 D29 -0.02715 0.00000 0.00000 0.00003 0.00003 -0.02712 D30 3.11135 0.00000 0.00000 0.00000 0.00000 3.11135 D31 -0.51192 0.00000 0.00000 -0.00004 -0.00004 -0.51196 D32 2.78763 0.00000 0.00000 0.00010 0.00010 2.78774 D33 2.91558 0.00000 0.00000 -0.00011 -0.00011 2.91547 D34 -0.06805 0.00000 0.00000 0.00003 0.00003 -0.06802 D35 1.15134 0.00001 0.00000 0.00017 0.00017 1.15151 D36 -1.83229 0.00000 0.00000 0.00032 0.00032 -1.83198 D37 1.19744 -0.00004 0.00000 -0.00074 -0.00074 1.19670 D38 -0.89753 -0.00003 0.00000 -0.00071 -0.00071 -0.89825 D39 -3.03589 -0.00002 0.00000 -0.00071 -0.00071 -3.03660 D40 1.85608 -0.00004 0.00000 -0.00041 -0.00041 1.85568 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001252 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-5.340671D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4778 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.488 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4885 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3399 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3885 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0915 -DE/DX = 0.0 ! ! R12 R(5,18) 1.9438 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0854 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0793 -DE/DX = 0.0 ! ! R15 R(10,16) 1.0793 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0812 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8055 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.4035 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3358 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2287 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.9034 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.4877 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2068 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.461 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3316 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.2982 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.0412 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.6526 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.6178 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2087 -DE/DX = 0.0 ! ! A15 A(4,5,18) 90.9056 -DE/DX = 0.0 ! ! A16 A(6,5,12) 121.2114 -DE/DX = 0.0 ! ! A17 A(6,5,18) 97.4161 -DE/DX = 0.0 ! ! A18 A(12,5,18) 95.5178 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.0584 -DE/DX = 0.0 ! ! A20 A(1,6,13) 120.1641 -DE/DX = 0.0 ! ! A21 A(5,6,13) 121.1524 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.4103 -DE/DX = 0.0 ! ! A23 A(3,10,16) 123.6744 -DE/DX = 0.0 ! ! A24 A(7,10,16) 112.9115 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.4456 -DE/DX = 0.0 ! ! A26 A(4,11,15) 123.517 -DE/DX = 0.0 ! ! A27 A(14,11,15) 113.0373 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6231 -DE/DX = 0.0 ! ! A29 A(5,18,17) 119.2193 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 26.8877 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -174.5872 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -160.9043 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -2.3792 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2335 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 171.2758 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -172.0579 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -1.0157 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -23.6545 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 156.0585 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 177.1128 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -3.1742 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -4.1824 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.7869 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 176.1106 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.9201 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -0.4216 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -179.6605 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 179.2676 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) 0.0287 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 30.6335 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -165.1034 -DE/DX = 0.0 ! ! D23 D(3,4,5,18) -68.4271 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) -148.3738 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) 15.8893 -DE/DX = 0.0 ! ! D26 D(11,4,5,18) 112.5656 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 179.5276 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -0.6498 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -1.5556 -DE/DX = 0.0 ! ! D30 D(5,4,11,15) 178.267 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -29.3309 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 159.7197 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 167.0504 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -3.899 -DE/DX = 0.0 ! ! D35 D(18,5,6,1) 65.9668 -DE/DX = 0.0 ! ! D36 D(18,5,6,13) -104.9826 -DE/DX = 0.0 ! ! D37 D(4,5,18,17) 68.6082 -DE/DX = 0.0 ! ! D38 D(6,5,18,17) -51.4249 -DE/DX = 0.0 ! ! D39 D(12,5,18,17) -173.9436 -DE/DX = 0.0 ! ! D40 D(19,17,18,5) 106.3457 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755914 0.754509 -0.014744 2 6 0 -1.104105 1.966213 -0.595305 3 6 0 -2.347790 2.082719 -1.385013 4 6 0 -2.856736 0.807100 -1.957572 5 6 0 -1.988989 -0.381488 -1.733914 6 6 0 -1.206488 -0.454205 -0.589192 7 1 0 -2.598974 4.187740 -1.131365 8 1 0 -0.035121 0.721298 0.804856 9 1 0 -0.685427 2.896365 -0.206264 10 6 0 -2.960764 3.263614 -1.555574 11 6 0 -4.018148 0.690886 -2.615493 12 1 0 -2.191086 -1.267777 -2.338169 13 1 0 -0.825807 -1.404620 -0.228688 14 1 0 -4.375187 -0.239463 -3.034027 15 1 0 -4.696176 1.516755 -2.780281 16 1 0 -3.872117 3.388801 -2.120070 17 16 0 0.116471 1.544513 -2.504400 18 8 0 -0.632065 0.347591 -2.919486 19 8 0 1.471638 1.639616 -2.058926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387989 0.000000 3 C 2.485125 1.477825 0.000000 4 C 2.861957 2.504202 1.487969 0.000000 5 C 2.401356 2.755204 2.514515 1.488539 0.000000 6 C 1.412090 2.422590 2.893421 2.487302 1.388519 7 H 4.053491 2.730783 2.135075 3.489668 4.648977 8 H 1.091966 2.157079 3.463731 3.949668 3.388080 9 H 2.151556 1.091708 2.194293 3.485210 3.844126 10 C 3.678468 2.460193 1.341395 2.491362 3.776628 11 C 4.172543 3.768191 2.498274 1.339868 2.458588 12 H 3.398186 3.831161 3.486960 2.212027 1.091548 13 H 2.170828 3.402113 3.976814 3.464883 2.159976 14 H 4.816968 4.638140 3.496014 2.135356 2.721104 15 H 4.873898 4.228369 2.789624 2.136352 3.468007 16 H 4.591580 3.465625 2.137693 2.778953 4.232064 17 S 2.753824 2.304838 2.759579 3.111713 2.955687 18 O 2.935719 2.871337 2.882532 2.466898 1.943805 19 O 3.150251 2.980487 3.903656 4.408875 4.020750 6 7 8 9 10 6 C 0.000000 7 H 4.876538 0.000000 8 H 2.167320 4.726363 0.000000 9 H 3.412398 2.486991 2.485192 0.000000 10 C 4.222979 1.079285 4.538104 2.670706 0.000000 11 C 3.650008 4.055204 5.250163 4.666428 2.976645 12 H 2.165699 5.602269 4.299210 4.914480 4.662442 13 H 1.085435 5.935776 2.492574 4.303334 5.301988 14 H 4.007990 5.135677 5.873351 5.607494 4.056841 15 H 4.567655 3.775095 5.933919 4.961350 2.750105 16 H 4.921164 1.799093 5.513012 3.749686 1.079301 17 S 3.068079 4.030573 3.413478 2.784237 3.650337 18 O 2.530436 4.670423 3.790345 3.722992 3.973196 19 O 3.703588 4.891133 3.363759 3.108810 4.747307 11 12 13 14 15 11 C 0.000000 12 H 2.692847 0.000000 13 H 4.503223 2.516470 0.000000 14 H 1.080831 2.512358 4.671789 0.000000 15 H 1.081174 3.771546 5.479490 1.803253 0.000000 16 H 2.746910 4.955517 5.986168 3.775274 2.149304 17 S 4.223280 3.641624 3.842412 4.861899 4.820628 18 O 3.416990 2.319028 3.216857 3.790609 4.231232 19 O 5.598894 4.684705 4.230295 6.218289 6.211069 16 17 18 19 16 H 0.000000 17 S 4.411116 0.000000 18 O 4.515082 1.471470 0.000000 19 O 5.623087 1.429675 2.614471 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 0.571790 -0.375439 1.729647 2 6 0 0.205026 0.822026 1.131252 3 6 0 -1.051968 0.913791 0.359558 4 6 0 -1.560115 -0.376554 -0.179744 5 6 0 -0.679750 -1.554060 0.053042 6 6 0 0.121459 -1.598498 1.186211 7 1 0 -1.315329 3.021464 0.576123 8 1 0 1.305808 -0.387217 2.538022 9 1 0 0.622660 1.762711 1.495286 10 6 0 -1.676692 2.086535 0.175897 11 6 0 -2.730947 -0.514263 -0.816481 12 1 0 -0.884612 -2.453509 -0.530481 13 1 0 0.515177 -2.538809 1.559001 14 1 0 -3.087420 -1.455266 -1.210988 15 1 0 -3.417880 0.303165 -0.986399 16 1 0 -2.597879 2.193862 -0.376178 17 16 0 1.398200 0.372007 -0.788669 18 8 0 0.652405 -0.838345 -1.168225 19 8 0 2.759528 0.485877 -0.367021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590526 0.9421353 0.8589192 ********************************************************************** 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 -- -1.17074 -1.10937 -1.07009 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74983 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21113 0.21596 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23367 0.26998 0.28011 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32247 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17074 -1.10937 -1.07009 -1.01844 -0.99499 1 1 C 1S 0.13050 -0.26552 -0.16748 0.38709 -0.13398 2 1PX -0.01133 0.06621 0.03451 -0.02424 0.00240 3 1PY 0.01379 0.00093 -0.01110 -0.04450 -0.13037 4 1PZ -0.05635 0.08341 0.03587 -0.05444 0.00743 5 2 C 1S 0.14405 -0.26349 -0.17426 0.14110 -0.34805 6 1PX 0.01458 0.06247 0.03114 0.09309 0.05649 7 1PY -0.04764 0.08563 0.03550 -0.13501 -0.03352 8 1PZ -0.03495 0.02212 -0.00342 0.08532 0.01380 9 3 C 1S 0.09589 -0.31218 -0.20571 -0.29257 -0.33512 10 1PX 0.03572 -0.02286 0.00694 0.14016 -0.05899 11 1PY -0.02632 0.06632 0.01798 -0.06304 -0.17932 12 1PZ 0.00355 -0.00082 -0.00965 0.08624 -0.06566 13 4 C 1S 0.07715 -0.33115 -0.20276 -0.31864 0.28881 14 1PX 0.03658 -0.05968 0.00519 0.13757 -0.07027 15 1PY 0.00483 -0.00401 -0.01203 -0.08995 -0.19272 16 1PZ 0.01454 -0.03320 -0.02214 0.06772 -0.07192 17 5 C 1S 0.08924 -0.31014 -0.14158 0.10925 0.37114 18 1PX 0.02673 -0.01369 0.03190 0.12448 -0.05109 19 1PY 0.03927 -0.09045 -0.02805 -0.04168 0.01022 20 1PZ 0.01722 -0.04570 -0.04841 0.11696 -0.00380 21 6 C 1S 0.10123 -0.27312 -0.14402 0.35305 0.16302 22 1PX 0.00171 0.03621 0.02181 0.02676 -0.07560 23 1PY 0.04798 -0.09256 -0.04755 0.08848 -0.04915 24 1PZ -0.02356 0.05759 0.00839 0.00738 -0.09754 25 7 H 1S 0.00968 -0.04319 -0.04043 -0.10477 -0.14793 26 8 H 1S 0.03844 -0.07349 -0.05426 0.14774 -0.05679 27 9 H 1S 0.04679 -0.07393 -0.06400 0.03670 -0.16197 28 10 C 1S 0.02724 -0.13589 -0.11834 -0.31357 -0.33670 29 1PX 0.01406 -0.03617 -0.02340 -0.02109 -0.08535 30 1PY -0.01845 0.07560 0.05402 0.10386 0.07288 31 1PZ 0.00299 -0.00850 -0.00912 0.00721 -0.03917 32 11 C 1S 0.01831 -0.14980 -0.12291 -0.34722 0.30606 33 1PX 0.01550 -0.07821 -0.04869 -0.08866 0.09072 34 1PY 0.00215 -0.00973 -0.00984 -0.04356 -0.04503 35 1PZ 0.00751 -0.04282 -0.03231 -0.05185 0.03913 36 12 H 1S 0.02157 -0.09743 -0.04474 0.02223 0.17207 37 13 H 1S 0.02616 -0.07595 -0.04270 0.13012 0.06589 38 14 H 1S 0.00530 -0.04990 -0.04145 -0.11962 0.14040 39 15 H 1S 0.00557 -0.05133 -0.04642 -0.15121 0.08966 40 16 H 1S 0.00721 -0.04804 -0.04422 -0.14005 -0.10424 41 17 S 1S 0.60944 0.10620 0.10001 -0.04456 -0.02021 42 1PX 0.12712 0.26913 -0.26947 -0.00180 0.05261 43 1PY -0.16401 0.07761 -0.24154 0.01688 -0.02021 44 1PZ 0.06206 0.02615 -0.14683 0.04502 -0.02514 45 1D 0 -0.04559 -0.01301 -0.01205 0.00825 -0.00665 46 1D+1 0.04293 0.02578 -0.00202 -0.00744 0.00661 47 1D-1 0.02214 -0.00054 0.02335 -0.00652 -0.00421 48 1D+2 0.03783 0.04199 -0.05624 -0.00152 0.00712 49 1D-2 0.05140 -0.00480 0.04215 -0.00734 0.00320 50 18 O 1S 0.38060 -0.21632 0.61726 -0.07588 0.03557 51 1PX 0.12135 0.03937 0.10600 -0.01916 -0.03749 52 1PY 0.16577 -0.03560 0.17019 -0.03687 -0.03339 53 1PZ 0.08656 -0.05817 0.03302 0.02402 0.02382 54 19 O 1S 0.46267 0.40691 -0.38588 -0.02776 0.07626 55 1PX -0.25084 -0.14059 0.09904 0.01003 -0.00909 56 1PY -0.04843 -0.00705 -0.02097 0.00249 -0.00684 57 1PZ -0.07102 -0.05437 0.01862 0.01521 -0.01368 6 7 8 9 10 O O O O O Eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74983 -0.71957 1 1 C 1S 0.29092 0.27487 -0.05404 -0.15731 0.20189 2 1PX 0.03889 0.05564 0.02951 -0.02267 0.10865 3 1PY 0.18132 -0.22783 0.22436 -0.04598 0.08967 4 1PZ 0.02150 0.06793 -0.00060 -0.07959 0.08434 5 2 C 1S 0.27440 -0.24968 0.27634 0.03108 -0.13714 6 1PX 0.11088 0.08294 0.11755 0.00699 0.19290 7 1PY -0.09731 -0.06291 0.14272 0.07556 -0.14519 8 1PZ 0.10494 0.08885 0.10134 -0.12686 0.12191 9 3 C 1S -0.13671 -0.13257 -0.22265 -0.01144 -0.20527 10 1PX 0.08550 -0.19025 0.12506 0.08283 -0.15207 11 1PY -0.14357 0.18820 0.25557 0.04205 -0.01523 12 1PZ 0.03764 -0.06497 0.12041 0.01189 -0.10744 13 4 C 1S 0.11436 -0.15249 -0.23522 -0.09436 0.19072 14 1PX -0.19108 -0.21739 -0.07345 -0.05182 0.08653 15 1PY 0.01444 0.05180 -0.27501 -0.00464 -0.16355 16 1PZ -0.09952 -0.09088 -0.11060 -0.01133 -0.00700 17 5 C 1S -0.33715 -0.19088 0.25704 0.01045 0.12449 18 1PX -0.09982 0.10035 -0.00879 0.02740 -0.19027 19 1PY 0.07610 -0.08585 -0.18253 -0.07806 0.11417 20 1PZ -0.08858 0.09585 -0.09857 0.12718 -0.14077 21 6 C 1S -0.25411 0.31610 -0.10310 0.12727 -0.23286 22 1PX 0.10196 0.13685 -0.08783 -0.03475 -0.00723 23 1PY 0.12111 0.02046 -0.09796 -0.09382 0.15078 24 1PZ 0.15130 0.15806 -0.14990 -0.04454 0.01532 25 7 H 1S -0.14103 0.15067 0.19038 -0.00367 0.15954 26 8 H 1S 0.15098 0.17476 -0.01387 -0.11611 0.17397 27 9 H 1S 0.11844 -0.10620 0.24489 0.03016 -0.06851 28 10 C 1S -0.31829 0.32230 0.18889 -0.03292 0.23911 29 1PX -0.02456 -0.07424 0.01265 0.03136 -0.14370 30 1PY 0.02427 0.04529 0.17899 0.01041 0.16591 31 1PZ -0.00798 -0.03195 0.03869 0.00525 -0.06509 32 11 C 1S 0.36804 0.26029 0.17633 0.10769 -0.22134 33 1PX 0.01918 -0.08248 -0.11022 -0.07718 0.20030 34 1PY 0.00185 0.03997 -0.12434 -0.01254 -0.03569 35 1PZ 0.01034 -0.03102 -0.08883 -0.03638 0.08849 36 12 H 1S -0.14884 -0.08235 0.24118 -0.00371 0.06486 37 13 H 1S -0.12291 0.19087 -0.04565 0.08862 -0.18386 38 14 H 1S 0.16220 0.12232 0.18651 0.08043 -0.14876 39 15 H 1S 0.15700 0.17644 0.08392 0.07621 -0.19596 40 16 H 1S -0.12580 0.20262 0.08859 -0.02820 0.20767 41 17 S 1S 0.03621 -0.02965 -0.05022 0.48304 0.18346 42 1PX -0.03573 0.03715 0.00149 -0.07597 -0.00604 43 1PY 0.00529 -0.05085 0.02054 0.04414 0.00633 44 1PZ 0.02397 -0.05016 0.04851 0.00857 -0.00180 45 1D 0 0.00807 -0.00296 0.00464 0.00743 0.00293 46 1D+1 -0.00347 0.00692 -0.00345 -0.00858 0.00189 47 1D-1 0.00463 0.00404 -0.00195 0.00153 -0.00405 48 1D+2 -0.00692 -0.00902 -0.00032 -0.01230 0.00126 49 1D-2 -0.00058 0.00461 -0.00454 -0.00296 0.00176 50 18 O 1S -0.03827 0.04948 0.10083 -0.46687 -0.17063 51 1PX 0.03846 0.07467 -0.06039 0.15658 0.00900 52 1PY 0.04798 0.00619 -0.09030 0.24143 0.09264 53 1PZ -0.03249 -0.03576 0.01853 0.06530 0.03345 54 19 O 1S -0.07645 0.00478 0.03272 -0.46371 -0.18804 55 1PX -0.00414 0.01109 0.01141 -0.22392 -0.10931 56 1PY 0.00241 -0.01338 0.00990 -0.00799 -0.01128 57 1PZ 0.01258 -0.01123 0.02392 -0.05698 -0.02900 11 12 13 14 15 O O O O O Eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 1 1 C 1S -0.03604 0.01083 -0.17099 -0.06862 -0.00832 2 1PX -0.21682 0.13290 -0.10665 0.15204 0.15639 3 1PY 0.05255 0.25671 0.10017 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-0.32972 43 1PY -0.02536 0.01388 -0.03424 0.16465 -0.18627 44 1PZ 0.08929 0.11885 -0.03163 0.37498 0.03902 45 1D 0 -0.00049 0.00585 0.00424 0.01046 0.00126 46 1D+1 -0.00697 -0.00234 0.00041 0.00454 -0.00193 47 1D-1 -0.01288 -0.01429 0.01517 -0.03005 0.01071 48 1D+2 0.00108 0.00133 -0.01897 0.02440 -0.05890 49 1D-2 0.00368 -0.00880 0.00338 0.00577 0.03262 50 18 O 1S -0.02231 0.02099 0.01661 0.08216 -0.25925 51 1PX -0.04844 -0.04881 0.10753 -0.35972 0.10665 52 1PY 0.00069 -0.11719 0.04659 -0.12875 0.44947 53 1PZ 0.12385 0.10711 -0.06721 0.28539 0.21369 54 19 O 1S 0.05703 -0.07671 0.07432 -0.02906 0.33216 55 1PX 0.03923 -0.09260 0.09427 -0.14347 0.45376 56 1PY -0.01048 -0.00731 -0.00002 0.10517 -0.06848 57 1PZ 0.05966 0.04844 0.02205 0.25010 0.28045 16 17 18 19 20 O O O O O Eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 1 1 C 1S -0.01958 -0.02956 0.03579 0.06214 0.00073 2 1PX 0.05711 0.10382 -0.16383 0.04345 0.13683 3 1PY -0.02881 -0.10247 0.04090 -0.09805 0.33611 4 1PZ 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0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628693 Mulliken charges: 1 1 C 0.003035 2 C -0.349594 3 C 0.099427 4 C -0.008031 5 C 0.122810 6 C -0.353731 7 H 0.161322 8 H 0.146571 9 H 0.171399 10 C -0.400742 11 C -0.327613 12 H 0.145131 13 H 0.172578 14 H 0.158195 15 H 0.160331 16 H 0.161899 17 S 1.189857 18 O -0.624153 19 O -0.628693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149606 2 C -0.178194 3 C 0.099427 4 C -0.008031 5 C 0.267941 6 C -0.181153 10 C -0.077520 11 C -0.009087 17 S 1.189857 18 O -0.624153 19 O -0.628693 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4728 Y= 0.3404 Z= 0.0833 Tot= 2.4975 N-N= 3.477619498667D+02 E-N=-6.237513381162D+02 KE=-3.449014878309D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170737 -0.928033 2 O -1.109373 -1.039645 3 O -1.070090 -0.910575 4 O -1.018436 -1.022802 5 O -0.994995 -1.003385 6 O -0.902406 -0.909160 7 O -0.850857 -0.862409 8 O -0.774922 -0.775801 9 O -0.749834 -0.639438 10 O -0.719566 -0.713598 11 O -0.636359 -0.628320 12 O -0.612127 -0.580058 13 O -0.603503 -0.608338 14 O -0.586165 -0.493919 15 O -0.547633 -0.401844 16 O -0.543868 -0.468383 17 O -0.528232 -0.520683 18 O -0.521182 -0.435110 19 O -0.514938 -0.520540 20 O -0.494123 -0.478171 21 O -0.473591 -0.384971 22 O -0.457192 -0.441309 23 O -0.444287 -0.383686 24 O -0.437599 -0.394238 25 O -0.426621 -0.333419 26 O -0.405897 -0.387241 27 O -0.375554 -0.363656 28 O -0.350529 -0.278926 29 O -0.314148 -0.337420 30 V -0.032863 -0.297194 31 V -0.015016 -0.161475 32 V 0.014978 -0.156357 33 V 0.024355 -0.268715 34 V 0.047546 -0.207652 35 V 0.079108 -0.202501 36 V 0.097069 -0.079945 37 V 0.130780 -0.220407 38 V 0.134648 -0.223524 39 V 0.148242 -0.239213 40 V 0.163232 -0.183424 41 V 0.169333 -0.213322 42 V 0.184618 -0.243096 43 V 0.193208 -0.210278 44 V 0.202719 -0.185518 45 V 0.207494 -0.241325 46 V 0.209041 -0.240922 47 V 0.211129 -0.227796 48 V 0.215964 -0.239377 49 V 0.219396 -0.240670 50 V 0.221909 -0.234902 51 V 0.226226 -0.247094 52 V 0.233675 -0.249043 53 V 0.269981 -0.070481 54 V 0.280108 -0.125985 55 V 0.285794 -0.105894 56 V 0.291403 -0.109241 57 V 0.322468 -0.042690 Total kinetic energy from orbitals=-3.449014878309D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RPM6|ZDO|C8H8O2S1|CP2215|20-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.755913987, 0.7545093606,-0.0147440348|C,-1.1041048938,1.9662133107,-0.5953053166| C,-2.3477902962,2.0827190389,-1.3850131815|C,-2.8567356744,0.807100301 5,-1.9575715573|C,-1.9889885464,-0.3814875726,-1.7339143497|C,-1.20648 76569,-0.4542046564,-0.589192277|H,-2.5989737854,4.1877401796,-1.13136 49293|H,-0.035120672,0.7212982668,0.8048555023|H,-0.6854265651,2.89636 52178,-0.2062642504|C,-2.9607641591,3.2636138427,-1.55557447|C,-4.0181 48069,0.6908857506,-2.6154927977|H,-2.191085935,-1.2677773947,-2.33816 87757|H,-0.8258070415,-1.4046195646,-0.2286880348|H,-4.3751867372,-0.2 394630014,-3.0340267233|H,-4.6961761018,1.5167549508,-2.7802808883|H,- 3.8721171934,3.3888007424,-2.1200698698|S,0.1164713392,1.5445125396,-2 .5043997975|O,-0.6320647908,0.347590878,-2.9194856125|O,1.4716382457,1 .6396163795,-2.0589256362||Version=EM64W-G09RevD.01|State=1-A|HF=0.006 4407|RMSD=5.384e-009|RMSF=1.319e-005|Dipole=-0.9722422,0.1407697,0.019 8688|PG=C01 [X(C8H8O2S1)]||@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 17:22:38 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Alt. Endo\CP2215_SO2_altendo_optimisedTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.755913987,0.7545093606,-0.0147440348 C,0,-1.1041048938,1.9662133107,-0.5953053166 C,0,-2.3477902962,2.0827190389,-1.3850131815 C,0,-2.8567356744,0.8071003015,-1.9575715573 C,0,-1.9889885464,-0.3814875726,-1.7339143497 C,0,-1.2064876569,-0.4542046564,-0.589192277 H,0,-2.5989737854,4.1877401796,-1.1313649293 H,0,-0.035120672,0.7212982668,0.8048555023 H,0,-0.6854265651,2.8963652178,-0.2062642504 C,0,-2.9607641591,3.2636138427,-1.55557447 C,0,-4.018148069,0.6908857506,-2.6154927977 H,0,-2.191085935,-1.2677773947,-2.3381687757 H,0,-0.8258070415,-1.4046195646,-0.2286880348 H,0,-4.3751867372,-0.2394630014,-3.0340267233 H,0,-4.6961761018,1.5167549508,-2.7802808883 H,0,-3.8721171934,3.3888007424,-2.1200698698 S,0,0.1164713392,1.5445125396,-2.5043997975 O,0,-0.6320647908,0.347590878,-2.9194856125 O,0,1.4716382457,1.6396163795,-2.0589256362 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4778 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3414 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4885 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3399 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3885 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0915 calculate D2E/DX2 analytically ! ! R12 R(5,18) 1.9438 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0854 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0793 calculate D2E/DX2 analytically ! ! R15 R(10,16) 1.0793 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.8055 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.4035 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.3358 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2287 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.9034 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.4877 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.2068 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.461 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.3316 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.2982 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 124.0412 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.6526 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.6178 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.2087 calculate D2E/DX2 analytically ! ! A15 A(4,5,18) 90.9056 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 121.2114 calculate D2E/DX2 analytically ! ! A17 A(6,5,18) 97.4161 calculate D2E/DX2 analytically ! ! A18 A(12,5,18) 95.5178 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.0584 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 120.1641 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 121.1524 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.4103 calculate D2E/DX2 analytically ! ! A23 A(3,10,16) 123.6744 calculate D2E/DX2 analytically ! ! A24 A(7,10,16) 112.9115 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.4456 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 123.517 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 113.0373 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.6231 calculate D2E/DX2 analytically ! ! A29 A(5,18,17) 119.2193 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 26.8877 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -174.5872 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -160.9043 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -2.3792 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2335 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 171.2758 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -172.0579 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -1.0157 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -23.6545 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 156.0585 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 177.1128 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -3.1742 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -4.1824 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.7869 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 176.1106 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.9201 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.4216 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -179.6605 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 179.2676 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) 0.0287 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 30.6335 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -165.1034 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,18) -68.4271 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) -148.3738 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) 15.8893 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,18) 112.5656 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 179.5276 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -0.6498 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -1.5556 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,15) 178.267 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -29.3309 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 159.7197 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 167.0504 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -3.899 calculate D2E/DX2 analytically ! ! D35 D(18,5,6,1) 65.9668 calculate D2E/DX2 analytically ! ! D36 D(18,5,6,13) -104.9826 calculate D2E/DX2 analytically ! ! D37 D(4,5,18,17) 68.6082 calculate D2E/DX2 analytically ! ! D38 D(6,5,18,17) -51.4249 calculate D2E/DX2 analytically ! ! D39 D(12,5,18,17) -173.9436 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,5) 106.3457 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 -0.755914 0.754509 -0.014744 2 6 0 -1.104105 1.966213 -0.595305 3 6 0 -2.347790 2.082719 -1.385013 4 6 0 -2.856736 0.807100 -1.957572 5 6 0 -1.988989 -0.381488 -1.733914 6 6 0 -1.206488 -0.454205 -0.589192 7 1 0 -2.598974 4.187740 -1.131365 8 1 0 -0.035121 0.721298 0.804856 9 1 0 -0.685427 2.896365 -0.206264 10 6 0 -2.960764 3.263614 -1.555574 11 6 0 -4.018148 0.690886 -2.615493 12 1 0 -2.191086 -1.267777 -2.338169 13 1 0 -0.825807 -1.404620 -0.228688 14 1 0 -4.375187 -0.239463 -3.034027 15 1 0 -4.696176 1.516755 -2.780281 16 1 0 -3.872117 3.388801 -2.120070 17 16 0 0.116471 1.544513 -2.504400 18 8 0 -0.632065 0.347591 -2.919486 19 8 0 1.471638 1.639616 -2.058926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387989 0.000000 3 C 2.485125 1.477825 0.000000 4 C 2.861957 2.504202 1.487969 0.000000 5 C 2.401356 2.755204 2.514515 1.488539 0.000000 6 C 1.412090 2.422590 2.893421 2.487302 1.388519 7 H 4.053491 2.730783 2.135075 3.489668 4.648977 8 H 1.091966 2.157079 3.463731 3.949668 3.388080 9 H 2.151556 1.091708 2.194293 3.485210 3.844126 10 C 3.678468 2.460193 1.341395 2.491362 3.776628 11 C 4.172543 3.768191 2.498274 1.339868 2.458588 12 H 3.398186 3.831161 3.486960 2.212027 1.091548 13 H 2.170828 3.402113 3.976814 3.464883 2.159976 14 H 4.816968 4.638140 3.496014 2.135356 2.721104 15 H 4.873898 4.228369 2.789624 2.136352 3.468007 16 H 4.591580 3.465625 2.137693 2.778953 4.232064 17 S 2.753824 2.304838 2.759579 3.111713 2.955687 18 O 2.935719 2.871337 2.882532 2.466898 1.943805 19 O 3.150251 2.980487 3.903656 4.408875 4.020750 6 7 8 9 10 6 C 0.000000 7 H 4.876538 0.000000 8 H 2.167320 4.726363 0.000000 9 H 3.412398 2.486991 2.485192 0.000000 10 C 4.222979 1.079285 4.538104 2.670706 0.000000 11 C 3.650008 4.055204 5.250163 4.666428 2.976645 12 H 2.165699 5.602269 4.299210 4.914480 4.662442 13 H 1.085435 5.935776 2.492574 4.303334 5.301988 14 H 4.007990 5.135677 5.873351 5.607494 4.056841 15 H 4.567655 3.775095 5.933919 4.961350 2.750105 16 H 4.921164 1.799093 5.513012 3.749686 1.079301 17 S 3.068079 4.030573 3.413478 2.784237 3.650337 18 O 2.530436 4.670423 3.790345 3.722992 3.973196 19 O 3.703588 4.891133 3.363759 3.108810 4.747307 11 12 13 14 15 11 C 0.000000 12 H 2.692847 0.000000 13 H 4.503223 2.516470 0.000000 14 H 1.080831 2.512358 4.671789 0.000000 15 H 1.081174 3.771546 5.479490 1.803253 0.000000 16 H 2.746910 4.955517 5.986168 3.775274 2.149304 17 S 4.223280 3.641624 3.842412 4.861899 4.820628 18 O 3.416990 2.319028 3.216857 3.790609 4.231232 19 O 5.598894 4.684705 4.230295 6.218289 6.211069 16 17 18 19 16 H 0.000000 17 S 4.411116 0.000000 18 O 4.515082 1.471470 0.000000 19 O 5.623087 1.429675 2.614471 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 0.571790 -0.375439 1.729647 2 6 0 0.205026 0.822026 1.131252 3 6 0 -1.051968 0.913791 0.359558 4 6 0 -1.560115 -0.376554 -0.179744 5 6 0 -0.679750 -1.554060 0.053042 6 6 0 0.121459 -1.598498 1.186211 7 1 0 -1.315329 3.021464 0.576123 8 1 0 1.305808 -0.387217 2.538022 9 1 0 0.622660 1.762711 1.495286 10 6 0 -1.676692 2.086535 0.175897 11 6 0 -2.730947 -0.514263 -0.816481 12 1 0 -0.884612 -2.453509 -0.530481 13 1 0 0.515177 -2.538809 1.559001 14 1 0 -3.087420 -1.455266 -1.210988 15 1 0 -3.417880 0.303165 -0.986399 16 1 0 -2.597879 2.193862 -0.376178 17 16 0 1.398200 0.372007 -0.788669 18 8 0 0.652405 -0.838345 -1.168225 19 8 0 2.759528 0.485877 -0.367021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590526 0.9421353 0.8589192 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.080526995851 -0.709476093745 3.268559879332 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 0.387442428944 1.553404081456 2.137756494293 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.987931449501 1.726814918310 0.679466405581 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.948189599300 -0.711584740345 -0.339667269086 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -1.284542103637 -2.936746849669 0.100233997703 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 0.229524123188 -3.020724319174 2.241613762250 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.485611805521 5.709739538768 1.088714612800 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 2.467618667777 -0.731734308946 4.796166202949 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.176656971614 3.331040404564 2.825681820701 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -3.168489251396 3.942980300269 0.332398071453 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -5.160741697501 -0.971815609983 -1.542925009370 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -1.671673577088 -4.636460004247 -1.002464495493 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 0.973543549339 -4.797652842748 2.946085157547 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 -5.834379099825 -2.750053906975 -2.288434967691 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 -6.458856629699 0.572898940058 -1.864024138087 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 -4.909279114848 4.145798942419 -0.710874264682 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 2.642214324258 0.702991238422 -1.490369296232 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 1.232866674917 -1.584242633942 -2.207625093595 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 5.214752721364 0.918174296397 -0.693569804064 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 347.7619498667 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Alt. Endo\CP2215_SO2_altendo_optimisedTS.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) = 0.644065600903E-02 A.U. after 2 cycles NFock= 1 Conv=0.68D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17074 -1.10937 -1.07009 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74983 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21113 0.21596 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23367 0.26998 0.28011 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32247 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17074 -1.10937 -1.07009 -1.01844 -0.99499 1 1 C 1S 0.13050 -0.26552 -0.16748 0.38709 -0.13398 2 1PX -0.01133 0.06621 0.03451 -0.02424 0.00240 3 1PY 0.01379 0.00093 -0.01110 -0.04450 -0.13037 4 1PZ -0.05635 0.08341 0.03587 -0.05444 0.00743 5 2 C 1S 0.14405 -0.26349 -0.17426 0.14110 -0.34805 6 1PX 0.01458 0.06247 0.03114 0.09309 0.05649 7 1PY -0.04764 0.08563 0.03550 -0.13501 -0.03352 8 1PZ -0.03495 0.02212 -0.00342 0.08532 0.01380 9 3 C 1S 0.09589 -0.31218 -0.20571 -0.29257 -0.33512 10 1PX 0.03572 -0.02286 0.00694 0.14016 -0.05899 11 1PY -0.02632 0.06632 0.01798 -0.06304 -0.17932 12 1PZ 0.00355 -0.00082 -0.00965 0.08624 -0.06566 13 4 C 1S 0.07715 -0.33115 -0.20276 -0.31864 0.28881 14 1PX 0.03658 -0.05968 0.00519 0.13757 -0.07027 15 1PY 0.00483 -0.00401 -0.01203 -0.08995 -0.19272 16 1PZ 0.01454 -0.03320 -0.02214 0.06772 -0.07192 17 5 C 1S 0.08924 -0.31014 -0.14158 0.10925 0.37114 18 1PX 0.02673 -0.01369 0.03190 0.12448 -0.05109 19 1PY 0.03927 -0.09045 -0.02805 -0.04168 0.01022 20 1PZ 0.01722 -0.04570 -0.04841 0.11696 -0.00380 21 6 C 1S 0.10123 -0.27312 -0.14402 0.35305 0.16302 22 1PX 0.00171 0.03621 0.02181 0.02676 -0.07560 23 1PY 0.04798 -0.09256 -0.04755 0.08848 -0.04915 24 1PZ -0.02356 0.05759 0.00839 0.00738 -0.09754 25 7 H 1S 0.00968 -0.04319 -0.04043 -0.10477 -0.14793 26 8 H 1S 0.03844 -0.07349 -0.05426 0.14774 -0.05679 27 9 H 1S 0.04679 -0.07393 -0.06400 0.03670 -0.16197 28 10 C 1S 0.02724 -0.13589 -0.11834 -0.31357 -0.33670 29 1PX 0.01406 -0.03617 -0.02340 -0.02109 -0.08535 30 1PY -0.01845 0.07560 0.05402 0.10386 0.07288 31 1PZ 0.00299 -0.00850 -0.00912 0.00721 -0.03917 32 11 C 1S 0.01831 -0.14980 -0.12291 -0.34722 0.30606 33 1PX 0.01550 -0.07821 -0.04869 -0.08866 0.09072 34 1PY 0.00215 -0.00973 -0.00984 -0.04356 -0.04503 35 1PZ 0.00751 -0.04282 -0.03231 -0.05185 0.03913 36 12 H 1S 0.02157 -0.09743 -0.04474 0.02223 0.17207 37 13 H 1S 0.02616 -0.07595 -0.04270 0.13012 0.06589 38 14 H 1S 0.00530 -0.04990 -0.04145 -0.11962 0.14040 39 15 H 1S 0.00557 -0.05133 -0.04642 -0.15121 0.08966 40 16 H 1S 0.00721 -0.04804 -0.04422 -0.14005 -0.10424 41 17 S 1S 0.60944 0.10620 0.10001 -0.04456 -0.02021 42 1PX 0.12712 0.26913 -0.26947 -0.00180 0.05261 43 1PY -0.16401 0.07761 -0.24154 0.01688 -0.02021 44 1PZ 0.06206 0.02615 -0.14683 0.04502 -0.02514 45 1D 0 -0.04559 -0.01301 -0.01205 0.00825 -0.00665 46 1D+1 0.04293 0.02578 -0.00202 -0.00744 0.00661 47 1D-1 0.02214 -0.00054 0.02335 -0.00652 -0.00421 48 1D+2 0.03783 0.04199 -0.05624 -0.00152 0.00712 49 1D-2 0.05140 -0.00480 0.04215 -0.00734 0.00320 50 18 O 1S 0.38060 -0.21632 0.61726 -0.07588 0.03557 51 1PX 0.12135 0.03937 0.10600 -0.01916 -0.03749 52 1PY 0.16577 -0.03560 0.17019 -0.03687 -0.03339 53 1PZ 0.08656 -0.05817 0.03302 0.02402 0.02382 54 19 O 1S 0.46267 0.40691 -0.38588 -0.02776 0.07626 55 1PX -0.25084 -0.14059 0.09904 0.01003 -0.00909 56 1PY -0.04843 -0.00705 -0.02097 0.00249 -0.00684 57 1PZ -0.07102 -0.05437 0.01862 0.01521 -0.01368 6 7 8 9 10 O O O O O Eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74983 -0.71957 1 1 C 1S 0.29092 0.27487 -0.05404 -0.15731 0.20189 2 1PX 0.03889 0.05564 0.02951 -0.02267 0.10865 3 1PY 0.18132 -0.22783 0.22436 -0.04598 0.08967 4 1PZ 0.02150 0.06793 -0.00060 -0.07959 0.08434 5 2 C 1S 0.27440 -0.24968 0.27634 0.03108 -0.13714 6 1PX 0.11088 0.08294 0.11755 0.00699 0.19290 7 1PY -0.09731 -0.06291 0.14272 0.07556 -0.14519 8 1PZ 0.10494 0.08885 0.10134 -0.12686 0.12191 9 3 C 1S -0.13671 -0.13257 -0.22265 -0.01144 -0.20527 10 1PX 0.08550 -0.19025 0.12506 0.08283 -0.15207 11 1PY -0.14357 0.18820 0.25557 0.04205 -0.01523 12 1PZ 0.03764 -0.06497 0.12041 0.01189 -0.10744 13 4 C 1S 0.11436 -0.15249 -0.23522 -0.09436 0.19072 14 1PX -0.19108 -0.21739 -0.07345 -0.05182 0.08653 15 1PY 0.01444 0.05180 -0.27501 -0.00464 -0.16355 16 1PZ -0.09952 -0.09088 -0.11060 -0.01133 -0.00700 17 5 C 1S -0.33715 -0.19088 0.25704 0.01045 0.12449 18 1PX -0.09982 0.10035 -0.00879 0.02740 -0.19027 19 1PY 0.07610 -0.08585 -0.18253 -0.07806 0.11417 20 1PZ -0.08858 0.09585 -0.09857 0.12718 -0.14077 21 6 C 1S -0.25411 0.31610 -0.10310 0.12727 -0.23286 22 1PX 0.10196 0.13685 -0.08783 -0.03475 -0.00723 23 1PY 0.12111 0.02046 -0.09796 -0.09382 0.15078 24 1PZ 0.15130 0.15806 -0.14990 -0.04454 0.01532 25 7 H 1S -0.14103 0.15067 0.19038 -0.00367 0.15954 26 8 H 1S 0.15098 0.17476 -0.01387 -0.11611 0.17397 27 9 H 1S 0.11844 -0.10620 0.24489 0.03016 -0.06851 28 10 C 1S -0.31829 0.32230 0.18889 -0.03292 0.23911 29 1PX -0.02456 -0.07424 0.01265 0.03136 -0.14370 30 1PY 0.02427 0.04529 0.17899 0.01041 0.16591 31 1PZ -0.00798 -0.03195 0.03869 0.00525 -0.06509 32 11 C 1S 0.36804 0.26029 0.17633 0.10769 -0.22134 33 1PX 0.01918 -0.08248 -0.11022 -0.07718 0.20030 34 1PY 0.00185 0.03997 -0.12434 -0.01254 -0.03569 35 1PZ 0.01034 -0.03102 -0.08883 -0.03638 0.08849 36 12 H 1S -0.14884 -0.08235 0.24118 -0.00371 0.06486 37 13 H 1S -0.12291 0.19087 -0.04565 0.08862 -0.18386 38 14 H 1S 0.16220 0.12232 0.18651 0.08043 -0.14876 39 15 H 1S 0.15700 0.17644 0.08392 0.07621 -0.19596 40 16 H 1S -0.12580 0.20262 0.08859 -0.02820 0.20767 41 17 S 1S 0.03621 -0.02965 -0.05022 0.48304 0.18346 42 1PX -0.03573 0.03715 0.00149 -0.07597 -0.00604 43 1PY 0.00529 -0.05085 0.02054 0.04414 0.00633 44 1PZ 0.02397 -0.05016 0.04851 0.00857 -0.00180 45 1D 0 0.00807 -0.00296 0.00464 0.00743 0.00293 46 1D+1 -0.00347 0.00692 -0.00345 -0.00858 0.00189 47 1D-1 0.00463 0.00404 -0.00195 0.00153 -0.00405 48 1D+2 -0.00692 -0.00902 -0.00032 -0.01230 0.00126 49 1D-2 -0.00058 0.00461 -0.00454 -0.00296 0.00176 50 18 O 1S -0.03827 0.04948 0.10083 -0.46687 -0.17063 51 1PX 0.03846 0.07467 -0.06039 0.15658 0.00900 52 1PY 0.04798 0.00619 -0.09030 0.24143 0.09264 53 1PZ -0.03249 -0.03576 0.01853 0.06530 0.03345 54 19 O 1S -0.07645 0.00478 0.03272 -0.46371 -0.18804 55 1PX -0.00414 0.01109 0.01141 -0.22392 -0.10931 56 1PY 0.00241 -0.01338 0.00990 -0.00799 -0.01128 57 1PZ 0.01258 -0.01123 0.02392 -0.05698 -0.02900 11 12 13 14 15 O O O O O Eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 1 1 C 1S -0.03604 0.01083 -0.17099 -0.06862 -0.00832 2 1PX -0.21682 0.13290 -0.10665 0.15204 0.15639 3 1PY 0.05255 0.25671 0.10017 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-0.32972 43 1PY -0.02536 0.01388 -0.03424 0.16465 -0.18627 44 1PZ 0.08929 0.11885 -0.03163 0.37498 0.03902 45 1D 0 -0.00049 0.00585 0.00424 0.01046 0.00126 46 1D+1 -0.00697 -0.00234 0.00041 0.00454 -0.00193 47 1D-1 -0.01288 -0.01429 0.01517 -0.03005 0.01071 48 1D+2 0.00108 0.00133 -0.01897 0.02440 -0.05890 49 1D-2 0.00368 -0.00880 0.00338 0.00577 0.03262 50 18 O 1S -0.02231 0.02099 0.01661 0.08216 -0.25925 51 1PX -0.04844 -0.04881 0.10753 -0.35972 0.10665 52 1PY 0.00069 -0.11719 0.04659 -0.12875 0.44947 53 1PZ 0.12385 0.10711 -0.06721 0.28539 0.21369 54 19 O 1S 0.05703 -0.07671 0.07432 -0.02906 0.33216 55 1PX 0.03923 -0.09260 0.09427 -0.14347 0.45376 56 1PY -0.01048 -0.00731 -0.00002 0.10517 -0.06848 57 1PZ 0.05966 0.04844 0.02205 0.25010 0.28045 16 17 18 19 20 O O O O O Eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 1 1 C 1S -0.01958 -0.02956 0.03579 0.06214 0.00073 2 1PX 0.05711 0.10382 -0.16383 0.04345 0.13683 3 1PY -0.02881 -0.10247 0.04090 -0.09805 0.33611 4 1PZ 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0.06952 0.12613 44 1PZ -0.22072 -0.02566 -0.15102 -0.07982 0.05258 45 1D 0 -0.00457 -0.00825 0.00584 -0.00753 0.00091 46 1D+1 0.00502 0.01031 0.00525 -0.00598 0.02158 47 1D-1 0.02485 0.00604 0.03024 0.00416 0.00904 48 1D+2 0.04148 0.01004 0.01767 0.00297 0.00735 49 1D-2 0.03845 0.02297 0.06939 0.02537 0.04158 50 18 O 1S 0.06354 0.05253 0.02831 -0.03300 0.05503 51 1PX -0.22423 -0.07813 -0.23833 -0.07241 -0.09807 52 1PY 0.13573 0.00706 0.23937 0.11098 0.02670 53 1PZ -0.27238 -0.00752 -0.20851 0.00304 -0.00483 54 19 O 1S 0.02675 -0.03037 0.11468 0.05548 -0.00253 55 1PX 0.02016 -0.06195 0.13241 0.08934 -0.07641 56 1PY 0.26612 0.11157 0.40072 0.11183 0.21146 57 1PZ -0.18381 -0.03838 -0.05291 -0.04792 0.08945 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 1 1 C 1S 0.00333 -0.02447 -0.01580 -0.00672 -0.00552 2 1PX -0.09086 -0.17833 -0.05468 -0.09645 0.15399 3 1PY -0.05901 0.15359 0.09937 -0.12710 0.08296 4 1PZ 0.11430 -0.17855 0.17027 -0.11656 -0.10193 5 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0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628693 Mulliken charges: 1 1 C 0.003035 2 C -0.349594 3 C 0.099427 4 C -0.008031 5 C 0.122810 6 C -0.353731 7 H 0.161322 8 H 0.146571 9 H 0.171399 10 C -0.400742 11 C -0.327613 12 H 0.145131 13 H 0.172578 14 H 0.158195 15 H 0.160331 16 H 0.161899 17 S 1.189857 18 O -0.624153 19 O -0.628693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149606 2 C -0.178194 3 C 0.099427 4 C -0.008031 5 C 0.267941 6 C -0.181153 10 C -0.077520 11 C -0.009087 17 S 1.189857 18 O -0.624153 19 O -0.628693 APT charges: 1 1 C 0.309275 2 C -0.612144 3 C 0.219074 4 C -0.023463 5 C 0.338935 6 C -0.744370 7 H 0.218233 8 H 0.163269 9 H 0.185956 10 C -0.519244 11 C -0.397984 12 H 0.145206 13 H 0.217035 14 H 0.215840 15 H 0.166718 16 H 0.170387 17 S 1.275769 18 O -0.566446 19 O -0.762073 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472543 2 C -0.426188 3 C 0.219074 4 C -0.023463 5 C 0.484141 6 C -0.527335 10 C -0.130625 11 C -0.015426 17 S 1.275769 18 O -0.566446 19 O -0.762073 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4728 Y= 0.3404 Z= 0.0833 Tot= 2.4975 N-N= 3.477619498667D+02 E-N=-6.237513381206D+02 KE=-3.449014878412D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170737 -0.928033 2 O -1.109373 -1.039645 3 O -1.070090 -0.910575 4 O -1.018436 -1.022802 5 O -0.994995 -1.003385 6 O -0.902406 -0.909160 7 O -0.850857 -0.862409 8 O -0.774922 -0.775801 9 O -0.749834 -0.639438 10 O -0.719566 -0.713598 11 O -0.636359 -0.628320 12 O -0.612127 -0.580058 13 O -0.603503 -0.608338 14 O -0.586165 -0.493919 15 O -0.547633 -0.401844 16 O -0.543868 -0.468383 17 O -0.528232 -0.520683 18 O -0.521182 -0.435110 19 O -0.514938 -0.520540 20 O -0.494123 -0.478171 21 O -0.473591 -0.384971 22 O -0.457192 -0.441309 23 O -0.444287 -0.383686 24 O -0.437599 -0.394238 25 O -0.426621 -0.333419 26 O -0.405897 -0.387241 27 O -0.375554 -0.363656 28 O -0.350529 -0.278926 29 O -0.314148 -0.337420 30 V -0.032863 -0.297194 31 V -0.015016 -0.161475 32 V 0.014978 -0.156357 33 V 0.024355 -0.268715 34 V 0.047546 -0.207652 35 V 0.079108 -0.202501 36 V 0.097069 -0.079945 37 V 0.130780 -0.220407 38 V 0.134648 -0.223524 39 V 0.148242 -0.239213 40 V 0.163232 -0.183424 41 V 0.169333 -0.213322 42 V 0.184618 -0.243096 43 V 0.193208 -0.210278 44 V 0.202719 -0.185518 45 V 0.207494 -0.241325 46 V 0.209041 -0.240922 47 V 0.211129 -0.227796 48 V 0.215964 -0.239377 49 V 0.219396 -0.240670 50 V 0.221909 -0.234902 51 V 0.226226 -0.247094 52 V 0.233675 -0.249043 53 V 0.269981 -0.070481 54 V 0.280108 -0.125985 55 V 0.285794 -0.105894 56 V 0.291403 -0.109241 57 V 0.322468 -0.042690 Total kinetic energy from orbitals=-3.449014878412D+01 Exact polarizability: 120.754 11.410 119.321 18.428 3.484 76.838 Approx polarizability: 95.264 15.572 98.081 20.917 3.371 65.966 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 --- -453.4427 -2.2240 -1.5104 -0.4810 0.1995 0.2627 Low frequencies --- 0.5864 57.3848 91.8832 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2344513 41.3905639 34.4026353 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 -- -453.4427 57.3848 91.8832 Red. masses -- 9.1960 3.7856 7.4141 Frc consts -- 1.1140 0.0073 0.0369 IR Inten -- 35.5143 0.1065 6.8369 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.01 0.03 0.06 0.01 -0.06 -0.15 0.10 2 6 -0.20 0.01 0.32 0.04 0.04 -0.03 0.03 -0.11 0.11 3 6 -0.01 -0.02 0.02 -0.02 0.01 0.06 0.10 -0.02 0.01 4 6 -0.01 -0.03 0.04 0.04 0.03 -0.04 0.04 0.01 -0.01 5 6 -0.35 -0.17 0.37 -0.02 0.01 0.08 -0.03 -0.05 0.01 6 6 -0.07 -0.05 -0.04 -0.02 0.04 0.08 -0.10 -0.11 0.06 7 1 -0.01 -0.01 0.01 -0.18 -0.04 0.32 0.32 0.02 -0.13 8 1 0.19 -0.05 -0.16 0.06 0.08 -0.02 -0.10 -0.20 0.13 9 1 -0.11 0.04 0.14 0.07 0.05 -0.09 0.06 -0.15 0.15 10 6 0.01 -0.01 -0.02 -0.14 -0.02 0.25 0.25 0.04 -0.13 11 6 0.00 0.02 -0.02 0.16 0.07 -0.27 0.06 0.09 -0.06 12 1 -0.28 -0.10 0.24 -0.05 -0.03 0.14 -0.07 -0.03 0.00 13 1 0.24 0.03 -0.12 -0.06 0.05 0.14 -0.18 -0.14 0.07 14 1 -0.04 0.02 0.03 0.21 0.08 -0.34 0.01 0.12 -0.08 15 1 0.08 0.05 -0.14 0.22 0.09 -0.40 0.11 0.13 -0.07 16 1 0.05 0.00 -0.08 -0.20 -0.03 0.35 0.33 0.12 -0.24 17 16 0.09 -0.04 -0.11 -0.02 -0.05 -0.04 -0.11 -0.01 0.00 18 8 0.27 0.16 -0.27 0.00 -0.09 0.04 0.06 -0.16 0.13 19 8 0.02 0.04 -0.02 -0.01 0.01 -0.08 -0.09 0.41 -0.20 4 5 6 A A A Frequencies -- 145.7813 175.7913 223.0544 Red. masses -- 6.3131 10.7338 5.6746 Frc consts -- 0.0790 0.1954 0.1663 IR Inten -- 4.2279 6.3211 16.4673 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.09 0.20 0.02 -0.14 -0.10 0.05 0.13 2 6 -0.01 -0.01 0.14 0.11 0.02 -0.10 -0.19 0.08 0.29 3 6 0.04 -0.03 0.05 0.06 0.03 0.00 -0.04 0.09 0.09 4 6 0.06 -0.04 0.05 0.04 0.02 0.03 0.10 0.08 -0.03 5 6 0.06 -0.04 0.10 0.00 -0.01 0.04 0.20 0.11 -0.16 6 6 0.13 -0.02 0.05 0.14 0.01 -0.06 0.12 0.06 -0.10 7 1 0.16 0.01 -0.23 0.16 0.04 -0.02 -0.18 0.07 0.11 8 1 0.08 0.00 0.08 0.33 0.04 -0.25 -0.19 0.02 0.21 9 1 -0.07 -0.01 0.19 0.16 0.02 -0.15 -0.23 0.07 0.35 10 6 0.15 -0.01 -0.17 0.10 0.05 0.01 -0.05 0.07 0.00 11 6 0.19 -0.03 -0.18 0.05 0.07 0.01 0.06 0.01 0.06 12 1 0.06 -0.05 0.13 -0.10 -0.03 0.11 0.21 0.13 -0.20 13 1 0.19 -0.01 0.01 0.19 0.02 -0.09 0.21 0.07 -0.20 14 1 0.26 -0.03 -0.25 0.00 0.08 0.02 0.14 0.01 -0.01 15 1 0.24 -0.02 -0.33 0.09 0.10 -0.01 -0.06 -0.06 0.22 16 1 0.23 -0.01 -0.30 0.08 0.08 0.06 0.06 0.05 -0.19 17 16 -0.14 0.10 0.02 -0.13 -0.07 -0.12 -0.04 -0.11 -0.05 18 8 -0.23 0.17 -0.06 0.03 -0.16 -0.14 0.06 -0.16 -0.08 19 8 -0.09 -0.22 -0.04 -0.34 0.12 0.55 -0.06 -0.06 -0.05 7 8 9 A A A Frequencies -- 261.7622 307.3417 329.2975 Red. masses -- 4.4656 12.7273 2.6943 Frc consts -- 0.1803 0.7083 0.1721 IR Inten -- 0.1906 57.4113 7.4898 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 0.02 0.01 -0.05 2 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 -0.04 0.00 -0.02 3 6 -0.10 0.00 0.07 0.00 0.00 -0.01 -0.07 0.04 -0.01 4 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 -0.06 0.03 -0.01 5 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 -0.04 0.04 0.01 6 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 0.01 -0.04 7 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 0.37 0.05 0.18 8 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 0.07 0.02 -0.10 9 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 -0.05 0.00 -0.01 10 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 0.14 0.17 0.10 11 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 -0.01 -0.24 -0.05 12 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 -0.06 0.03 0.01 13 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 0.04 0.01 -0.08 14 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 0.22 -0.36 0.03 15 1 0.02 0.15 -0.10 0.06 0.27 0.15 -0.18 -0.42 -0.17 16 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 0.15 0.43 0.15 17 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 -0.03 0.01 0.04 18 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 0.06 -0.03 0.01 19 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 -0.03 -0.02 10 11 12 A A A Frequencies -- 340.1598 402.0477 429.1239 Red. masses -- 11.7710 2.5724 3.0364 Frc consts -- 0.8025 0.2450 0.3294 IR Inten -- 82.0574 0.1825 7.8708 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.01 0.08 -0.08 -0.10 -0.05 0.01 0.06 2 6 -0.13 -0.06 0.14 0.05 0.00 0.05 0.07 -0.01 -0.09 3 6 -0.15 -0.03 0.21 0.04 0.12 0.08 -0.11 -0.04 0.19 4 6 -0.16 0.00 0.14 0.07 0.12 0.03 -0.12 -0.03 0.20 5 6 0.01 0.08 -0.03 -0.03 0.05 -0.02 0.04 0.05 -0.03 6 6 -0.02 -0.07 0.01 -0.14 -0.06 0.03 -0.03 0.03 0.03 7 1 0.13 0.04 -0.19 -0.35 0.13 -0.16 0.27 0.09 -0.50 8 1 0.17 -0.11 -0.13 0.25 -0.17 -0.25 -0.12 0.02 0.12 9 1 -0.12 -0.09 0.16 0.14 -0.05 0.08 0.16 -0.01 -0.21 10 6 0.03 0.03 -0.06 -0.12 0.01 -0.08 0.02 -0.01 -0.06 11 6 -0.02 -0.05 -0.10 0.10 -0.09 0.04 0.00 0.02 -0.05 12 1 0.02 0.11 -0.10 -0.10 0.09 -0.06 0.13 0.10 -0.13 13 1 -0.04 -0.10 -0.07 -0.36 -0.11 0.13 -0.05 0.01 0.02 14 1 0.19 -0.04 -0.33 0.32 -0.19 0.06 0.22 0.11 -0.46 15 1 -0.12 -0.13 -0.08 -0.10 -0.27 0.02 -0.09 -0.02 0.13 16 1 0.09 0.06 -0.15 -0.08 -0.24 -0.20 -0.12 -0.07 0.17 17 16 0.19 0.09 -0.37 -0.01 -0.01 0.02 0.00 0.00 0.01 18 8 -0.13 0.00 0.42 0.00 0.00 -0.03 0.10 -0.03 -0.15 19 8 0.04 -0.01 0.14 0.00 0.00 0.00 0.02 0.00 -0.01 13 14 15 A A A Frequencies -- 454.9069 492.4382 550.1905 Red. masses -- 2.7984 3.6328 3.5549 Frc consts -- 0.3412 0.5190 0.6340 IR Inten -- 7.3015 3.6332 2.4776 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 -0.02 0.04 0.01 0.15 -0.11 0.11 -0.12 2 6 -0.03 0.03 0.09 0.17 0.01 0.08 0.05 0.20 0.06 3 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 0.08 -0.04 0.04 4 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 0.09 -0.06 0.03 5 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 -0.09 -0.18 -0.11 6 6 -0.13 0.12 0.10 0.02 0.14 -0.12 -0.10 0.07 -0.14 7 1 0.07 -0.15 0.20 -0.16 -0.05 -0.11 0.26 -0.01 -0.26 8 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 -0.14 -0.05 -0.08 9 1 -0.10 0.09 0.01 0.14 0.03 0.06 0.04 0.19 0.08 10 6 0.08 -0.08 0.01 0.02 -0.16 0.00 0.07 -0.06 0.03 11 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 0.10 -0.03 0.04 12 1 0.16 -0.03 0.00 -0.14 0.10 0.03 -0.12 -0.18 -0.07 13 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 0.15 -0.02 14 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 0.27 0.06 -0.32 15 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 -0.07 -0.09 0.40 16 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 -0.11 -0.11 0.33 17 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 18 8 0.01 0.00 -0.04 0.02 -0.02 0.03 -0.04 0.02 0.10 19 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 16 17 18 A A A Frequencies -- 599.2492 604.6228 721.5819 Red. masses -- 1.1493 1.4052 3.4746 Frc consts -- 0.2432 0.3027 1.0659 IR Inten -- 6.5083 4.0103 4.1210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.02 -0.04 0.03 -0.04 0.00 0.00 0.07 2 6 0.04 0.00 -0.06 0.02 0.06 0.00 0.03 -0.05 -0.06 3 6 -0.02 0.00 0.04 -0.02 -0.02 0.08 -0.18 -0.03 0.26 4 6 0.01 0.01 0.00 -0.02 -0.04 0.09 0.16 0.05 -0.26 5 6 -0.04 -0.02 0.03 0.01 -0.03 -0.06 -0.05 -0.05 0.01 6 6 0.03 0.00 -0.02 -0.05 0.03 -0.03 0.03 0.04 -0.05 7 1 -0.30 -0.08 0.45 -0.12 -0.06 0.24 0.21 0.10 -0.39 8 1 -0.09 0.02 0.07 -0.01 -0.02 -0.06 -0.04 0.00 0.10 9 1 0.12 0.00 -0.14 0.08 0.06 -0.08 0.23 -0.03 -0.33 10 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.00 0.03 -0.03 11 6 0.01 0.00 0.00 0.03 -0.01 0.00 0.01 -0.01 0.04 12 1 -0.08 -0.03 0.06 0.10 0.02 -0.16 -0.25 -0.17 0.26 13 1 0.11 0.02 -0.07 -0.03 0.05 0.01 0.06 0.04 -0.08 14 1 0.18 0.06 -0.30 -0.22 -0.11 0.47 -0.21 -0.08 0.41 15 1 -0.16 -0.08 0.30 0.32 0.12 -0.54 0.07 0.03 -0.03 16 1 0.31 0.08 -0.51 0.22 0.04 -0.30 -0.04 0.01 0.02 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 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 783.7433 824.2777 840.9442 Red. masses -- 1.3365 5.2223 3.0409 Frc consts -- 0.4837 2.0905 1.2670 IR Inten -- 115.6885 0.1227 1.2002 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 2 6 0.00 0.02 -0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 3 6 -0.01 -0.01 0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 4 6 -0.01 0.01 0.02 0.04 -0.08 0.15 0.09 0.11 0.05 5 6 -0.02 -0.01 -0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 6 6 0.06 0.02 -0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 7 1 0.01 -0.02 0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 8 1 -0.32 0.04 0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 9 1 -0.31 0.01 0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 10 6 0.00 -0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 11 6 0.00 0.00 0.01 0.14 -0.02 0.06 0.13 0.07 0.09 12 1 -0.40 -0.14 0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 13 1 -0.41 -0.04 0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 14 1 0.01 -0.01 0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 15 1 0.02 0.00 -0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 16 1 0.04 0.01 -0.05 -0.11 0.30 0.06 0.06 0.08 0.05 17 16 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 8 -0.03 -0.07 -0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 19 8 0.05 0.01 0.02 0.01 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 863.5724 920.2214 945.9335 Red. masses -- 2.6212 1.4090 1.5571 Frc consts -- 1.1517 0.7030 0.8209 IR Inten -- 4.6650 4.4282 7.6725 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.04 0.08 -0.01 -0.04 0.02 0.02 0.03 2 6 -0.02 -0.02 -0.02 0.06 -0.01 -0.07 -0.03 -0.04 -0.03 3 6 -0.01 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 0.01 4 6 0.00 0.02 0.02 0.02 -0.01 -0.02 -0.01 0.04 -0.01 5 6 0.01 0.04 0.01 -0.03 0.00 0.02 -0.01 -0.14 -0.02 6 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 0.02 0.02 0.01 7 1 0.05 -0.06 0.04 -0.03 0.05 -0.05 -0.10 0.08 -0.06 8 1 -0.34 0.07 0.31 -0.27 0.01 0.27 0.03 0.10 0.02 9 1 0.05 0.01 -0.18 -0.47 -0.01 0.55 -0.16 -0.01 0.05 10 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 0.02 0.01 0.02 11 6 0.01 0.02 0.01 0.02 -0.02 0.00 -0.04 0.13 0.01 12 1 0.04 0.12 -0.12 0.25 0.07 -0.19 0.28 -0.07 -0.20 13 1 -0.62 -0.09 0.44 0.28 0.05 -0.26 0.05 0.09 0.17 14 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 0.48 -0.20 0.21 15 1 -0.02 -0.02 -0.05 0.09 0.06 0.08 -0.44 -0.33 -0.29 16 1 0.02 0.04 -0.02 0.04 0.00 -0.08 0.02 -0.15 -0.02 17 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 18 8 0.11 0.18 0.10 0.02 0.04 0.01 -0.01 -0.01 0.00 19 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 950.0947 981.7892 988.0771 Red. masses -- 1.5577 1.6255 1.5650 Frc consts -- 0.8285 0.9232 0.9002 IR Inten -- 3.4857 13.3729 44.1580 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 2 6 0.09 0.07 0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 3 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 4 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 5 6 -0.01 -0.02 0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 6 6 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 7 1 0.42 -0.31 0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 8 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 9 1 0.19 0.03 0.00 -0.20 -0.04 0.41 0.20 0.01 -0.28 10 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 11 6 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 12 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 13 1 0.05 -0.03 -0.03 0.09 0.03 0.00 0.36 0.04 -0.25 14 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 15 1 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 16 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 17 16 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 18 8 -0.01 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 19 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1026.0088 1039.1539 1137.3080 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1196 115.9669 13.2752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 3 6 -0.03 -0.01 0.05 0.01 0.00 -0.01 0.03 0.03 0.02 4 6 0.01 0.01 -0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 5 6 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.05 0.05 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 7 1 -0.33 -0.11 0.56 0.11 0.03 -0.18 0.07 -0.06 0.03 8 1 0.03 -0.01 -0.03 -0.01 0.00 0.01 -0.10 -0.14 -0.06 9 1 -0.06 0.00 0.08 0.02 0.00 -0.03 0.42 -0.39 0.29 10 6 0.08 0.02 -0.14 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 11 6 -0.02 -0.01 0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 12 1 0.03 0.00 -0.01 0.06 0.01 -0.03 0.48 -0.25 0.33 13 1 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 14 1 0.09 0.04 -0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 15 1 0.10 0.04 -0.18 0.30 0.13 -0.57 0.00 0.00 0.01 16 1 -0.34 -0.08 0.55 0.11 0.03 -0.17 -0.01 0.02 0.01 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 31 32 33 A A A Frequencies -- 1146.7225 1160.5841 1182.5669 Red. masses -- 1.4846 11.2010 1.0783 Frc consts -- 1.1502 8.8892 0.8885 IR Inten -- 40.8264 201.0473 2.6765 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 2 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 3 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 4 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 5 6 -0.01 -0.07 -0.05 -0.09 0.00 0.05 -0.02 -0.01 -0.02 6 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 7 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 8 1 0.01 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 9 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 10 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 11 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 12 1 -0.30 0.16 -0.28 0.33 -0.07 0.00 0.15 -0.14 0.11 13 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 14 1 -0.20 0.07 -0.09 0.10 -0.04 0.04 0.01 -0.01 0.01 15 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 16 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 17 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 18 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 19 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5163 1305.5590 1328.9150 Red. masses -- 1.3881 1.3337 1.2449 Frc consts -- 1.2667 1.3394 1.2953 IR Inten -- 0.2999 15.3202 17.5539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.01 -0.05 0.00 0.02 0.01 0.03 2 6 -0.02 -0.02 -0.01 0.07 -0.01 0.05 0.02 0.04 0.00 3 6 0.08 0.04 0.05 -0.02 -0.04 -0.02 -0.07 -0.01 -0.04 4 6 -0.03 0.12 0.02 -0.01 -0.06 -0.01 -0.04 0.07 -0.01 5 6 -0.01 -0.03 -0.02 -0.05 0.08 -0.03 -0.01 -0.02 -0.03 6 6 0.00 -0.02 -0.01 -0.02 -0.04 -0.04 0.00 -0.04 0.01 7 1 0.11 -0.09 0.05 -0.33 0.20 -0.17 0.32 -0.18 0.17 8 1 -0.01 -0.05 0.00 0.02 0.43 -0.02 0.03 0.01 0.03 9 1 -0.47 0.33 -0.39 -0.11 0.12 -0.10 0.12 -0.05 0.10 10 6 -0.02 -0.03 -0.02 0.01 0.00 0.01 0.00 0.03 0.00 11 6 0.00 -0.04 -0.01 0.00 0.01 0.00 -0.02 -0.01 -0.02 12 1 0.43 -0.35 0.32 0.11 -0.07 0.12 0.10 -0.11 0.07 13 1 0.02 -0.01 0.02 0.21 0.21 0.32 0.03 -0.01 0.03 14 1 -0.14 0.05 -0.05 0.32 -0.18 0.13 0.36 -0.22 0.14 15 1 0.07 0.06 0.05 0.18 0.19 0.13 0.33 0.35 0.25 16 1 0.00 0.10 0.02 0.00 0.34 0.06 -0.02 -0.50 -0.10 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.01 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 -- 1344.2639 1371.2658 1435.2541 Red. masses -- 1.3859 2.4109 4.2101 Frc consts -- 1.4755 2.6710 5.1098 IR Inten -- 5.1360 31.9769 6.5385 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 2 6 -0.06 0.00 -0.04 0.03 0.06 0.01 0.19 -0.13 0.17 3 6 0.06 -0.01 0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 4 6 -0.04 0.06 -0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 5 6 0.04 -0.07 0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 6 6 0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 7 1 -0.32 0.15 -0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 8 1 -0.02 -0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 9 1 0.09 -0.10 0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 10 6 0.02 -0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 11 6 -0.05 -0.02 -0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 12 1 -0.12 0.06 -0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 13 1 -0.15 -0.15 -0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 14 1 0.31 -0.21 0.12 -0.37 0.24 -0.13 0.00 0.00 0.00 15 1 0.27 0.31 0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 16 1 0.03 0.45 0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 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 40 41 42 A A A Frequencies -- 1500.0083 1604.9770 1763.8562 Red. masses -- 10.2225 8.7254 9.9427 Frc consts -- 13.5517 13.2425 18.2255 IR Inten -- 258.5505 48.7745 7.7335 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.52 0.01 -0.11 0.39 -0.17 0.01 -0.02 0.00 2 6 0.11 -0.29 0.03 0.18 -0.34 0.19 0.05 -0.02 0.04 3 6 0.00 0.04 0.03 -0.03 -0.03 -0.02 -0.27 0.57 -0.07 4 6 -0.03 0.01 0.00 -0.01 -0.04 -0.01 -0.26 -0.10 -0.16 5 6 0.28 0.02 0.22 -0.26 0.06 -0.29 0.00 -0.02 0.00 6 6 -0.29 -0.28 -0.39 0.23 -0.04 0.31 0.02 0.01 0.02 7 1 0.02 -0.03 0.03 0.03 0.02 0.02 -0.08 -0.23 -0.09 8 1 -0.06 0.09 0.05 -0.12 -0.30 -0.09 0.00 0.01 0.03 9 1 -0.02 -0.20 0.17 -0.12 -0.08 -0.08 -0.09 0.08 -0.06 10 6 -0.02 -0.01 -0.02 -0.04 0.06 -0.01 0.23 -0.43 0.06 11 6 -0.03 0.00 -0.02 0.06 0.00 0.03 0.21 0.03 0.11 12 1 0.12 0.01 0.23 0.04 -0.18 -0.02 -0.06 0.00 -0.04 13 1 -0.10 0.01 0.01 -0.09 -0.28 -0.18 0.00 -0.01 0.01 14 1 0.00 -0.02 0.01 0.00 0.03 0.01 0.07 0.09 0.05 15 1 0.02 0.04 0.02 0.02 -0.05 -0.02 0.07 -0.10 0.02 16 1 -0.01 0.05 -0.02 -0.05 -0.03 -0.03 0.22 -0.01 0.13 17 16 0.01 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 -0.08 -0.08 0.02 0.01 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1768.2110 2723.4210 2729.5737 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0622 4.7830 4.8046 IR Inten -- 6.9922 37.0952 41.5820 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 3 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.54 0.04 0.30 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.05 0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 -0.09 -0.07 -0.02 -0.06 -0.02 0.19 0.60 0.23 8 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 0.05 9 1 -0.05 0.00 -0.03 0.01 0.02 0.01 -0.06 -0.14 -0.05 10 6 0.12 -0.21 0.04 0.01 0.00 0.00 -0.06 -0.04 -0.05 11 6 -0.44 -0.05 -0.24 -0.02 0.08 0.01 0.00 0.01 0.00 12 1 0.09 -0.05 0.03 0.03 0.13 0.09 0.00 -0.01 0.00 13 1 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 14 1 -0.07 -0.24 -0.09 -0.26 -0.56 -0.26 -0.03 -0.06 -0.03 15 1 -0.16 0.22 -0.04 0.48 -0.51 0.13 0.05 -0.05 0.01 16 1 0.11 -0.01 0.07 -0.06 0.01 -0.04 0.61 -0.12 0.35 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 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 46 47 48 A A A Frequencies -- 2736.1270 2739.2898 2750.1065 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7347 4.7331 4.7824 IR Inten -- 101.5636 34.8894 135.0867 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 2 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 8 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 9 1 0.06 0.12 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 10 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 13 1 0.06 -0.14 0.06 -0.04 0.08 -0.04 -0.07 0.18 -0.07 14 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.09 0.10 -0.03 -0.01 0.01 0.00 0.01 -0.01 0.00 16 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 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 -- 2769.2562 2780.3014 2790.1359 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8554 4.8043 4.8355 IR Inten -- 205.4834 217.5330 151.8195 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.01 0.02 0.01 0.10 0.26 0.11 0.22 0.58 0.25 8 1 -0.13 0.00 -0.15 -0.01 0.00 -0.01 0.03 0.00 0.03 9 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 0.05 0.02 10 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.03 -0.05 0.01 11 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 0.02 0.00 0.01 12 1 0.03 0.12 0.08 0.01 0.04 0.02 -0.01 -0.03 -0.02 13 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 0.02 -0.06 0.02 14 1 -0.03 -0.09 -0.04 0.22 0.58 0.24 -0.10 -0.25 -0.11 15 1 -0.06 0.08 -0.02 0.39 -0.46 0.10 -0.17 0.20 -0.04 16 1 -0.03 0.00 -0.02 -0.23 0.03 -0.14 -0.53 0.06 -0.32 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 1157.588411915.585922101.17697 X 0.99861 -0.02359 0.04717 Y 0.02257 0.99950 0.02197 Z -0.04766 -0.02087 0.99865 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07482 0.04522 0.04122 Rotational constants (GHZ): 1.55905 0.94214 0.85892 1 imaginary frequencies ignored. Zero-point vibrational energy 344899.3 (Joules/Mol) 82.43290 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.56 132.20 209.75 252.92 320.93 (Kelvin) 376.62 442.20 473.79 489.41 578.46 617.41 654.51 708.51 791.60 862.18 869.92 1038.19 1127.63 1185.95 1209.93 1242.49 1323.99 1360.99 1366.97 1412.57 1421.62 1476.20 1495.11 1636.33 1649.88 1669.82 1701.45 1790.58 1878.41 1912.01 1934.09 1972.94 2065.01 2158.17 2309.20 2537.79 2544.06 3918.39 3927.24 3936.67 3941.22 3956.78 3984.34 4000.23 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141590 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137806 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148975 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.719 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.531 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.620 Vibration 3 0.617 1.907 2.727 Vibration 4 0.628 1.872 2.373 Vibration 5 0.649 1.806 1.934 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103179D-43 -43.986410 -101.282452 Total V=0 0.273687D+17 16.437253 37.848175 Vib (Bot) 0.155981D-57 -57.806930 -133.105375 Vib (Bot) 1 0.359963D+01 0.556258 1.280831 Vib (Bot) 2 0.223694D+01 0.349654 0.805108 Vib (Bot) 3 0.139258D+01 0.143821 0.331161 Vib (Bot) 4 0.114419D+01 0.058500 0.134700 Vib (Bot) 5 0.885654D+00 -0.052736 -0.121429 Vib (Bot) 6 0.741371D+00 -0.129964 -0.299254 Vib (Bot) 7 0.616199D+00 -0.210279 -0.484185 Vib (Bot) 8 0.567654D+00 -0.245917 -0.566244 Vib (Bot) 9 0.545821D+00 -0.262950 -0.605464 Vib (Bot) 10 0.442656D+00 -0.353934 -0.814962 Vib (Bot) 11 0.406311D+00 -0.391141 -0.900636 Vib (Bot) 12 0.375467D+00 -0.425428 -0.979584 Vib (Bot) 13 0.335987D+00 -0.473678 -1.090683 Vib (Bot) 14 0.285181D+00 -0.544879 -1.254631 Vib (Bot) 15 0.249370D+00 -0.603155 -1.388816 Vib (Bot) 16 0.245789D+00 -0.609438 -1.403284 Vib (V=0) 0.413746D+03 2.616734 6.025252 Vib (V=0) 1 0.413419D+01 0.616391 1.419292 Vib (V=0) 2 0.279214D+01 0.445937 1.026807 Vib (V=0) 3 0.197962D+01 0.296583 0.682907 Vib (V=0) 4 0.174867D+01 0.242708 0.558856 Vib (V=0) 5 0.151705D+01 0.180999 0.416765 Vib (V=0) 6 0.139422D+01 0.144332 0.332336 Vib (V=0) 7 0.129354D+01 0.111779 0.257381 Vib (V=0) 8 0.125646D+01 0.099148 0.228298 Vib (V=0) 9 0.124022D+01 0.093498 0.215286 Vib (V=0) 10 0.116779D+01 0.067365 0.155114 Vib (V=0) 11 0.114427D+01 0.058530 0.134770 Vib (V=0) 12 0.112528D+01 0.051261 0.118032 Vib (V=0) 13 0.110240D+01 0.042340 0.097491 Vib (V=0) 14 0.107561D+01 0.031655 0.072889 Vib (V=0) 15 0.105874D+01 0.024788 0.057076 Vib (V=0) 16 0.105715D+01 0.024135 0.055573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772691D+06 5.888006 13.557634 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003386 -0.000048716 0.000025435 2 6 0.000017967 0.000035568 -0.000004306 3 6 -0.000013140 0.000002412 -0.000012178 4 6 0.000013259 -0.000005570 0.000012329 5 6 -0.000015321 -0.000001843 -0.000001792 6 6 -0.000005143 0.000009477 0.000003981 7 1 0.000000128 0.000000457 0.000000009 8 1 0.000001197 -0.000001546 0.000000316 9 1 -0.000005416 0.000007604 0.000011140 10 6 0.000001498 -0.000001937 -0.000000689 11 6 0.000000498 0.000000817 -0.000002768 12 1 0.000005290 0.000007879 -0.000002245 13 1 0.000004155 -0.000000647 -0.000002329 14 1 -0.000000060 -0.000000044 -0.000000171 15 1 -0.000000024 -0.000000057 -0.000000268 16 1 -0.000000250 0.000000115 -0.000000376 17 16 -0.000001269 0.000016576 -0.000051680 18 8 -0.000001122 -0.000021025 0.000004844 19 8 -0.000005633 0.000000480 0.000020746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051680 RMS 0.000013194 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044751 RMS 0.000012560 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 --- -0.06417 0.00216 0.01086 0.01139 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06070 0.07778 0.07986 0.08517 0.08589 Eigenvalues --- 0.09254 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14867 0.16120 Eigenvalues --- 0.18473 0.22916 0.25904 0.26378 0.26833 Eigenvalues --- 0.26938 0.27184 0.27651 0.27936 0.28115 Eigenvalues --- 0.28709 0.36839 0.37732 0.39065 0.45015 Eigenvalues --- 0.49936 0.53992 0.61816 0.75673 0.76880 Eigenvalues --- 0.83767 Eigenvectors required to have negative eigenvalues: R12 R18 D1 D9 D3 1 0.77747 -0.21970 -0.18902 0.18255 -0.16067 R2 R1 D31 R10 D21 1 0.15874 -0.15184 0.14974 -0.14616 -0.14250 Angle between quadratic step and forces= 57.36 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022656 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62292 0.00004 0.00000 0.00008 0.00008 2.62300 R2 2.66846 -0.00001 0.00000 -0.00003 -0.00003 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.79268 0.00002 0.00000 0.00002 0.00002 2.79270 R5 2.06303 0.00001 0.00000 0.00001 0.00001 2.06304 R6 2.81185 0.00001 0.00000 -0.00001 -0.00001 2.81185 R7 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R8 2.81293 -0.00001 0.00000 -0.00002 -0.00002 2.81291 R9 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R10 2.62392 0.00001 0.00000 0.00001 0.00001 2.62393 R11 2.06273 -0.00001 0.00000 -0.00002 -0.00002 2.06271 R12 3.67326 0.00001 0.00000 -0.00021 -0.00021 3.67305 R13 2.05118 0.00000 0.00000 0.00001 0.00001 2.05119 R14 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R15 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R16 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.78068 0.00000 0.00000 0.00005 0.00005 2.78073 R19 2.70169 0.00000 0.00000 0.00002 0.00002 2.70171 A1 2.09100 -0.00001 0.00000 0.00001 0.00001 2.09101 A2 2.10144 0.00000 0.00000 -0.00002 -0.00002 2.10142 A3 2.08280 0.00000 0.00000 0.00001 0.00001 2.08281 A4 2.09839 -0.00001 0.00000 -0.00001 -0.00001 2.09838 A5 2.09271 0.00001 0.00000 -0.00002 -0.00002 2.09269 A6 2.03309 0.00001 0.00000 0.00000 0.00000 2.03309 A7 2.01074 0.00001 0.00000 -0.00001 -0.00001 2.01072 A8 2.11989 0.00000 0.00000 0.00001 0.00001 2.11991 A9 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A10 2.01233 0.00000 0.00000 0.00004 0.00004 2.01237 A11 2.16493 0.00000 0.00000 -0.00002 -0.00002 2.16491 A12 2.10578 0.00000 0.00000 -0.00002 -0.00002 2.10576 A13 2.08772 -0.00001 0.00000 -0.00002 -0.00002 2.08770 A14 2.04568 0.00001 0.00000 0.00001 0.00001 2.04569 A15 1.58660 -0.00001 0.00000 0.00012 0.00012 1.58672 A16 2.11554 -0.00001 0.00000 0.00003 0.00003 2.11557 A17 1.70023 0.00004 0.00000 0.00001 0.00001 1.70025 A18 1.66710 -0.00002 0.00000 -0.00020 -0.00020 1.66690 A19 2.06051 0.00002 0.00000 0.00002 0.00002 2.06052 A20 2.09726 -0.00001 0.00000 -0.00001 -0.00001 2.09725 A21 2.11451 -0.00001 0.00000 -0.00002 -0.00002 2.11449 A22 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15391 A23 2.15853 0.00000 0.00000 0.00001 0.00001 2.15853 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A26 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.24490 0.00001 0.00000 -0.00003 -0.00003 2.24486 A29 2.08077 0.00003 0.00000 0.00000 0.00000 2.08077 D1 0.46928 0.00000 0.00000 -0.00004 -0.00004 0.46924 D2 -3.04712 -0.00001 0.00000 -0.00014 -0.00014 -3.04726 D3 -2.80831 0.00000 0.00000 -0.00008 -0.00008 -2.80839 D4 -0.04152 -0.00001 0.00000 -0.00018 -0.00018 -0.04170 D5 0.00408 -0.00001 0.00000 -0.00002 -0.00002 0.00406 D6 2.98933 0.00000 0.00000 -0.00013 -0.00013 2.98920 D7 -3.00298 -0.00001 0.00000 0.00002 0.00002 -3.00296 D8 -0.01773 0.00000 0.00000 -0.00009 -0.00009 -0.01782 D9 -0.41285 0.00001 0.00000 0.00010 0.00010 -0.41275 D10 2.72373 0.00000 0.00000 0.00015 0.00015 2.72388 D11 3.09120 0.00001 0.00000 0.00020 0.00020 3.09140 D12 -0.05540 0.00000 0.00000 0.00025 0.00025 -0.05515 D13 -0.07300 -0.00001 0.00000 -0.00009 -0.00009 -0.07309 D14 3.05061 -0.00001 0.00000 0.00000 0.00000 3.05061 D15 3.07371 0.00000 0.00000 -0.00014 -0.00014 3.07357 D16 -0.08587 0.00000 0.00000 -0.00005 -0.00005 -0.08592 D17 -0.00736 0.00000 0.00000 -0.00004 -0.00004 -0.00740 D18 -3.13567 0.00000 0.00000 -0.00004 -0.00004 -3.13571 D19 3.12881 0.00000 0.00000 0.00001 0.00001 3.12882 D20 0.00050 0.00000 0.00000 0.00001 0.00001 0.00051 D21 0.53465 0.00000 0.00000 0.00004 0.00004 0.53469 D22 -2.88160 0.00000 0.00000 0.00011 0.00011 -2.88149 D23 -1.19428 -0.00003 0.00000 -0.00005 -0.00005 -1.19433 D24 -2.58961 0.00000 0.00000 -0.00005 -0.00005 -2.58967 D25 0.27732 0.00000 0.00000 0.00002 0.00002 0.27734 D26 1.96464 -0.00003 0.00000 -0.00014 -0.00014 1.96450 D27 3.13335 0.00000 0.00000 -0.00004 -0.00004 3.13331 D28 -0.01134 0.00000 0.00000 -0.00006 -0.00006 -0.01140 D29 -0.02715 0.00000 0.00000 0.00006 0.00006 -0.02709 D30 3.11135 0.00000 0.00000 0.00004 0.00004 3.11138 D31 -0.51192 0.00000 0.00000 0.00003 0.00003 -0.51189 D32 2.78763 0.00000 0.00000 0.00014 0.00014 2.78777 D33 2.91558 0.00000 0.00000 -0.00005 -0.00005 2.91553 D34 -0.06805 0.00000 0.00000 0.00007 0.00007 -0.06798 D35 1.15134 0.00001 0.00000 0.00017 0.00017 1.15151 D36 -1.83229 0.00000 0.00000 0.00028 0.00028 -1.83201 D37 1.19744 -0.00004 0.00000 -0.00061 -0.00061 1.19683 D38 -0.89753 -0.00003 0.00000 -0.00060 -0.00060 -0.89814 D39 -3.03589 -0.00002 0.00000 -0.00059 -0.00059 -3.03648 D40 1.85608 -0.00004 0.00000 -0.00021 -0.00021 1.85587 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000981 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-4.125605D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4778 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.488 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4885 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3399 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3885 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0915 -DE/DX = 0.0 ! ! R12 R(5,18) 1.9438 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0854 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0793 -DE/DX = 0.0 ! ! R15 R(10,16) 1.0793 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0812 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8055 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.4035 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3358 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2287 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.9034 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.4877 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2068 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.461 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3316 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.2982 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.0412 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.6526 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.6178 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2087 -DE/DX = 0.0 ! ! A15 A(4,5,18) 90.9056 -DE/DX = 0.0 ! ! A16 A(6,5,12) 121.2114 -DE/DX = 0.0 ! ! A17 A(6,5,18) 97.4161 -DE/DX = 0.0 ! ! A18 A(12,5,18) 95.5178 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.0584 -DE/DX = 0.0 ! ! A20 A(1,6,13) 120.1641 -DE/DX = 0.0 ! ! A21 A(5,6,13) 121.1524 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.4103 -DE/DX = 0.0 ! ! A23 A(3,10,16) 123.6744 -DE/DX = 0.0 ! ! A24 A(7,10,16) 112.9115 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.4456 -DE/DX = 0.0 ! ! A26 A(4,11,15) 123.517 -DE/DX = 0.0 ! ! A27 A(14,11,15) 113.0373 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6231 -DE/DX = 0.0 ! ! A29 A(5,18,17) 119.2193 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 26.8877 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -174.5872 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -160.9043 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -2.3792 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2335 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 171.2758 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -172.0579 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -1.0157 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -23.6545 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 156.0585 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 177.1128 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -3.1742 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -4.1824 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.7869 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 176.1106 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.9201 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -0.4216 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -179.6605 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 179.2676 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) 0.0287 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 30.6335 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -165.1034 -DE/DX = 0.0 ! ! D23 D(3,4,5,18) -68.4271 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) -148.3738 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) 15.8893 -DE/DX = 0.0 ! ! D26 D(11,4,5,18) 112.5656 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 179.5276 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -0.6498 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -1.5556 -DE/DX = 0.0 ! ! D30 D(5,4,11,15) 178.267 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -29.3309 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 159.7197 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 167.0504 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -3.899 -DE/DX = 0.0 ! ! D35 D(18,5,6,1) 65.9668 -DE/DX = 0.0 ! ! D36 D(18,5,6,13) -104.9826 -DE/DX = 0.0 ! ! D37 D(4,5,18,17) 68.6082 -DE/DX = 0.0 ! ! D38 D(6,5,18,17) -51.4249 -DE/DX = 0.0 ! ! D39 D(12,5,18,17) -173.9436 -DE/DX = 0.0 ! ! D40 D(19,17,18,5) 106.3457 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C8H8O2S1|CP2215|20-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.755913987,0.7545093606,-0.0147440348|C,-1 .1041048938,1.9662133107,-0.5953053166|C,-2.3477902962,2.0827190389,-1 .3850131815|C,-2.8567356744,0.8071003015,-1.9575715573|C,-1.9889885464 ,-0.3814875726,-1.7339143497|C,-1.2064876569,-0.4542046564,-0.58919227 7|H,-2.5989737854,4.1877401796,-1.1313649293|H,-0.035120672,0.72129826 68,0.8048555023|H,-0.6854265651,2.8963652178,-0.2062642504|C,-2.960764 1591,3.2636138427,-1.55557447|C,-4.018148069,0.6908857506,-2.615492797 7|H,-2.191085935,-1.2677773947,-2.3381687757|H,-0.8258070415,-1.404619 5646,-0.2286880348|H,-4.3751867372,-0.2394630014,-3.0340267233|H,-4.69 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 17:22:42 2018.