Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12620. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Endo\ E3 Endo Ring TS PM6.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 0.02688 0.30466 0. C -0.4788 -0.96916 -0.57943 C 0.36395 -2.16863 -0.33441 C 1.17213 -2.23738 0.77623 C 1.62172 -1.01921 1.36753 C 1.23715 0.18807 0.83716 C -0.56778 1.49088 -0.20058 C -1.62813 -1.07258 -1.2616 H 0.1538 -3.05187 -0.94015 H 1.58653 -3.18058 1.119 H 2.36323 -1.06879 2.16742 H 1.65527 1.11993 1.22137 H -0.21062 2.41491 0.22782 H -1.98668 -1.99971 -1.6856 S 2.48855 -0.23987 -1.17325 O 3.84081 -0.07806 -0.75644 O 1.75647 -1.43218 -1.56668 H -1.45845 1.62041 -0.79646 H -2.29309 -0.23993 -1.44241 Add virtual bond connecting atoms O17 and C3 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.488 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4762 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.342 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4863 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3405 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3753 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0914 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.0 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4268 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0857 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3736 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0918 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.0912 calculate D2E/DX2 analytically ! ! R14 R(7,13) 1.0793 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0794 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(8,19) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4243 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4534 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.5845 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 123.2237 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.189 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.7208 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.7505 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.5164 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4436 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.8994 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 89.7737 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 121.3924 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 96.1324 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 95.1693 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.5007 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 121.5109 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 119.38 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.1443 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 118.6098 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 120.8594 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 121.1939 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 116.5101 calculate D2E/DX2 analytically ! ! A21 A(5,6,12) 120.4866 calculate D2E/DX2 analytically ! ! A22 A(1,7,13) 123.4209 calculate D2E/DX2 analytically ! ! A23 A(1,7,18) 123.6564 calculate D2E/DX2 analytically ! ! A24 A(13,7,18) 112.919 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 123.387 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 123.586 calculate D2E/DX2 analytically ! ! A27 A(14,8,19) 113.0268 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 130.5918 calculate D2E/DX2 analytically ! ! A29 A(3,17,15) 119.0784 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -4.9756 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 173.7572 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.6321 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -5.6352 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -18.7524 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 176.4984 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 160.6533 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -4.0958 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 179.2361 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,18) -0.0216 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,13) -0.1232 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,18) -179.3809 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 27.1246 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) -165.5424 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,17) -69.8593 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,4) -151.6523 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,9) 15.6807 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,17) 111.3639 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) 179.5829 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,19) -0.5926 calculate D2E/DX2 analytically ! ! D21 D(3,2,8,14) -1.7424 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,19) 178.0821 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -25.5042 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,10) 163.496 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) 167.7394 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,10) -3.2604 calculate D2E/DX2 analytically ! ! D27 D(17,3,4,5) 67.8517 calculate D2E/DX2 analytically ! ! D28 D(17,3,4,10) -103.1481 calculate D2E/DX2 analytically ! ! D29 D(2,3,17,15) 67.822 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,15) -52.7876 calculate D2E/DX2 analytically ! ! D31 D(9,3,17,15) -175.1827 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) 0.6524 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,11) -172.2741 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,6) 171.8485 calculate D2E/DX2 analytically ! ! D35 D(10,4,5,11) -1.078 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 21.9676 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,12) -173.8842 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,1) -165.2672 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,12) -1.119 calculate D2E/DX2 analytically ! ! D40 D(16,15,17,3) 108.1161 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 0.026882 0.304659 0.000000 2 6 0 -0.478799 -0.969164 -0.579430 3 6 0 0.363948 -2.168630 -0.334407 4 6 0 1.172131 -2.237381 0.776234 5 6 0 1.621725 -1.019211 1.367525 6 6 0 1.237147 0.188065 0.837160 7 6 0 -0.567782 1.490879 -0.200577 8 6 0 -1.628129 -1.072579 -1.261601 9 1 0 0.153797 -3.051875 -0.940147 10 1 0 1.586529 -3.180584 1.118997 11 1 0 2.363232 -1.068791 2.167416 12 1 0 1.655274 1.119934 1.221365 13 1 0 -0.210615 2.414908 0.227816 14 1 0 -1.986676 -1.999711 -1.685600 15 16 0 2.488555 -0.239869 -1.173254 16 8 0 3.840815 -0.078058 -0.756441 17 8 0 1.756475 -1.432176 -1.566684 18 1 0 -1.458454 1.620412 -0.796464 19 1 0 -2.293090 -0.239930 -1.442413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487978 0.000000 3 C 2.518452 1.486263 0.000000 4 C 2.894150 2.484305 1.375285 0.000000 5 C 2.483200 2.864496 2.408265 1.426779 0.000000 6 C 1.476202 2.508062 2.772915 2.427082 1.373573 7 C 1.342004 2.490634 3.778629 4.228638 3.681499 8 C 2.495493 1.340527 2.455481 3.653901 4.180515 9 H 3.488023 2.206350 1.091424 2.155544 3.407622 10 H 3.978891 3.469959 2.152008 1.085746 2.175899 11 H 3.470243 3.953761 3.386134 2.172490 1.091841 12 H 2.192730 3.487329 3.860389 3.420984 2.144395 13 H 2.135756 3.489343 4.653497 4.884316 4.055808 14 H 3.493678 2.135259 2.716558 4.011879 4.827371 15 S 2.780804 3.112826 2.989605 3.086022 2.795412 16 O 3.907014 4.414121 4.078873 3.759474 3.212687 17 O 2.909053 2.487067 2.000001 2.545403 2.966189 18 H 2.138173 2.777181 4.229833 4.927060 4.597604 19 H 2.785570 2.137329 3.465171 4.573834 4.881476 6 7 8 9 10 6 C 0.000000 7 C 2.456011 0.000000 8 C 3.768797 2.970088 0.000000 9 H 3.850932 4.658782 2.682574 0.000000 10 H 3.398426 5.310828 4.521610 2.511844 0.000000 11 H 2.148799 4.555233 5.262047 4.297810 2.482362 12 H 1.091249 2.664863 4.664008 4.932602 4.302285 13 H 2.725095 1.079314 4.048490 5.602022 5.944196 14 H 4.641521 4.050034 1.080696 2.498875 4.693402 15 S 2.406432 3.644556 4.200988 3.662351 3.836127 16 O 3.064225 4.712354 5.581542 4.740405 4.269044 17 O 2.945055 3.976515 3.417299 2.363165 3.209158 18 H 3.462168 1.079424 2.738128 4.944721 5.999206 19 H 4.224004 2.741267 1.080819 3.761192 5.500883 11 12 13 14 15 11 H 0.000000 12 H 2.487315 0.000000 13 H 4.745829 2.479040 0.000000 14 H 5.885070 5.607712 5.128783 0.000000 15 S 3.444255 2.877086 4.036875 4.836035 0.000000 16 O 3.422535 3.181743 4.857749 6.206105 1.424262 17 O 3.800488 3.781101 4.678646 3.787798 1.453384 18 H 5.533686 3.743984 1.799299 3.764953 4.379668 19 H 5.949724 4.953233 3.764908 1.802736 4.789214 16 17 18 19 16 O 0.000000 17 O 2.614307 0.000000 18 H 5.564949 4.499700 0.000000 19 H 6.174265 4.223254 2.138864 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 -1.051390 0.909268 0.384735 2 6 0 -1.557071 -0.364555 -0.194695 3 6 0 -0.714324 -1.564021 0.050328 4 6 0 0.093859 -1.632772 1.160969 5 6 0 0.543453 -0.414602 1.752260 6 6 0 0.158875 0.792674 1.221895 7 6 0 -1.646054 2.095488 0.184158 8 6 0 -2.706401 -0.467971 -0.876866 9 1 0 -0.924474 -2.447266 -0.555412 10 1 0 0.508258 -2.575975 1.503732 11 1 0 1.284960 -0.464182 2.552151 12 1 0 0.577002 1.724543 1.606100 13 1 0 -1.288888 3.019517 0.612551 14 1 0 -3.064948 -1.395103 -1.300865 15 16 0 1.410283 0.364740 -0.788519 16 8 0 2.762543 0.526552 -0.371706 17 8 0 0.678203 -0.827567 -1.181949 18 1 0 -2.536727 2.225020 -0.411729 19 1 0 -3.371362 0.364678 -1.057678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5259004 0.9357806 0.8595793 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.986839533463 1.718266893085 0.727043568994 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.942437579182 -0.688909938964 -0.367920444184 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 -1.349876027375 -2.955571817565 0.095105922074 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 0.177368537827 -3.085492026877 2.193913244029 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 1.026977538173 -0.783484147734 3.311291298869 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 0.300229915542 1.497936691547 2.309046698401 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 C7 Shell 7 SP 6 bf 25 - 28 -3.110592151275 3.959897567397 0.348007970438 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 C8 Shell 8 SP 6 bf 29 - 32 -5.114356470443 -0.884336467652 -1.657036809981 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 H9 Shell 9 S 6 bf 33 - 33 -1.747003479180 -4.624663067349 -1.049576785660 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 0.960467678708 -4.867887204079 2.841641442515 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 H11 Shell 11 S 6 bf 35 - 35 2.428222715388 -0.877176446397 4.822866225029 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 H12 Shell 12 S 6 bf 36 - 36 1.090375028379 3.258914075412 3.035088927286 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 -2.435644740084 5.706059471826 1.157553417684 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 -5.791911702346 -2.636362192871 -2.458278800598 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 2.665048502455 0.689259173718 -1.490085175318 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 5.220449492425 0.995038238060 -0.702422756692 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 1.281618314469 -1.563874841503 -2.233560127780 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -4.793718361930 4.204679074586 -0.778055265708 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -6.370951012200 0.689141817508 -1.998721971520 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.9693692607 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) = 0.557226696611E-02 A.U. after 20 cycles NFock= 19 Conv=0.86D-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=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.90D-04 Max=3.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.30D-05 Max=8.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.54D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=8.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.89D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.95D-07 Max=4.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.04D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.29D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.15D-09 Max=4.22D-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 -- -1.17503 -1.11002 -1.07861 -1.01722 -0.99402 Alpha occ. eigenvalues -- -0.90297 -0.84689 -0.77297 -0.74598 -0.71982 Alpha occ. eigenvalues -- -0.63440 -0.61005 -0.60105 -0.58293 -0.54698 Alpha occ. eigenvalues -- -0.54325 -0.52796 -0.52372 -0.51328 -0.49281 Alpha occ. eigenvalues -- -0.47605 -0.45543 -0.44323 -0.43644 -0.42845 Alpha occ. eigenvalues -- -0.40408 -0.37718 -0.34938 -0.31582 Alpha virt. eigenvalues -- -0.03146 -0.01545 0.01476 0.02696 0.04640 Alpha virt. eigenvalues -- 0.08253 0.10022 0.13391 0.13585 0.14974 Alpha virt. eigenvalues -- 0.16401 0.17511 0.18809 0.19501 0.20432 Alpha virt. eigenvalues -- 0.20984 0.21145 0.21320 0.21747 0.22123 Alpha virt. eigenvalues -- 0.22273 0.22751 0.23443 0.27847 0.28838 Alpha virt. eigenvalues -- 0.29336 0.29974 0.33045 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17503 -1.11002 -1.07861 -1.01722 -0.99402 1 1 C 1S 0.07696 -0.29241 -0.24454 -0.29709 -0.32568 2 1PX 0.02991 -0.02331 -0.00158 0.13816 -0.06158 3 1PY -0.02183 0.06192 0.02839 -0.07008 -0.17759 4 1PZ 0.00249 -0.00021 -0.01121 0.09122 -0.07297 5 2 C 1S 0.06064 -0.30495 -0.23786 -0.31579 0.29541 6 1PX 0.03058 -0.05739 -0.00824 0.13398 -0.06944 7 1PY 0.00399 -0.00410 -0.01142 -0.09583 -0.18719 8 1PZ 0.01210 -0.03233 -0.02881 0.06956 -0.07618 9 3 C 1S 0.06982 -0.28620 -0.18620 0.11296 0.37580 10 1PX 0.02375 -0.01939 0.02020 0.12424 -0.04698 11 1PY 0.03201 -0.08527 -0.04248 -0.04449 0.01360 12 1PZ 0.01382 -0.04179 -0.05237 0.11703 -0.00365 13 4 C 1S 0.08072 -0.25355 -0.18405 0.34954 0.17016 14 1PX 0.00224 0.03391 0.02712 0.02295 -0.07805 15 1PY 0.03916 -0.08718 -0.06143 0.08430 -0.04650 16 1PZ -0.01888 0.05302 0.01688 0.00770 -0.10135 17 5 C 1S 0.10480 -0.24890 -0.20886 0.38490 -0.13927 18 1PX -0.00806 0.06128 0.04412 -0.02444 0.00321 19 1PY 0.01335 -0.00593 -0.01608 -0.03625 -0.13492 20 1PZ -0.04630 0.07922 0.04976 -0.05426 0.00282 21 6 C 1S 0.11424 -0.25207 -0.21883 0.14501 -0.35233 22 1PX 0.01326 0.05213 0.03460 0.09526 0.04900 23 1PY -0.03778 0.08090 0.05173 -0.14054 -0.03195 24 1PZ -0.03074 0.02967 0.00810 0.08296 0.01572 25 7 C 1S 0.02131 -0.12670 -0.13058 -0.32159 -0.32953 26 1PX 0.01117 -0.03277 -0.02710 -0.01989 -0.08143 27 1PY -0.01485 0.07110 0.06281 0.10561 0.07155 28 1PZ 0.00243 -0.00855 -0.01111 0.00676 -0.04268 29 8 C 1S 0.01331 -0.13530 -0.13126 -0.34430 0.30731 30 1PX 0.01187 -0.07052 -0.05518 -0.08658 0.08977 31 1PY 0.00152 -0.00734 -0.00875 -0.04183 -0.04647 32 1PZ 0.00601 -0.04159 -0.03832 -0.05585 0.04272 33 9 H 1S 0.01640 -0.08932 -0.05797 0.02329 0.17276 34 10 H 1S 0.02106 -0.07051 -0.05368 0.12976 0.06778 35 11 H 1S 0.03099 -0.06890 -0.06544 0.14758 -0.05829 36 12 H 1S 0.03713 -0.07106 -0.07562 0.03731 -0.16402 37 13 H 1S 0.00761 -0.04042 -0.04440 -0.10800 -0.14595 38 14 H 1S 0.00373 -0.04483 -0.04387 -0.11813 0.14035 39 15 S 1S 0.61818 0.07075 0.08726 -0.03524 -0.01809 40 1PX 0.12919 0.29362 -0.24346 -0.00346 0.04452 41 1PY -0.16857 0.12118 -0.22797 0.00889 -0.01601 42 1PZ 0.04360 0.04716 -0.14787 0.03995 -0.02133 43 1D 0 -0.04785 -0.00942 -0.01071 0.00656 -0.00574 44 1D+1 0.04596 0.02280 -0.00031 -0.00641 0.00524 45 1D-1 0.02635 -0.00435 0.02330 -0.00586 -0.00369 46 1D+2 0.03569 0.04737 -0.05293 -0.00174 0.00635 47 1D-2 0.05873 -0.00963 0.03723 -0.00590 0.00302 48 16 O 1S 0.46339 0.43475 -0.36055 -0.02555 0.06529 49 1PX -0.24818 -0.14184 0.09427 0.00836 -0.00680 50 1PY -0.05844 -0.00853 -0.01454 0.00149 -0.00625 51 1PZ -0.07362 -0.05280 0.01564 0.01344 -0.01181 52 17 O 1S 0.40078 -0.30153 0.55975 -0.05546 0.02814 53 1PX 0.13111 0.01653 0.10493 -0.01552 -0.03545 54 1PY 0.17430 -0.06420 0.15805 -0.03082 -0.03004 55 1PZ 0.08503 -0.06059 0.02382 0.02337 0.02115 56 18 H 1S 0.00555 -0.04460 -0.04764 -0.14347 -0.10113 57 19 H 1S 0.00404 -0.04647 -0.04863 -0.15085 0.09039 6 7 8 9 10 O O O O O Eigenvalues -- -0.90297 -0.84689 -0.77297 -0.74598 -0.71982 1 1 C 1S -0.13771 -0.14328 -0.22187 -0.00947 -0.20285 2 1PX 0.08064 -0.17930 0.12541 0.08603 -0.14587 3 1PY -0.14955 0.19218 0.24837 0.04229 -0.01130 4 1PZ 0.03905 -0.07155 0.13149 0.02351 -0.11606 5 2 C 1S 0.12281 -0.15704 -0.22787 -0.09603 0.19034 6 1PX -0.18325 -0.21456 -0.07083 -0.04931 0.08834 7 1PY 0.01490 0.05391 -0.27526 -0.00640 -0.16635 8 1PZ -0.10487 -0.10283 -0.11474 -0.01584 -0.00398 9 3 C 1S -0.32680 -0.19051 0.26187 0.01223 0.13057 10 1PX -0.10652 0.09849 -0.01570 0.02729 -0.18671 11 1PY 0.08017 -0.09034 -0.17873 -0.07803 0.11996 12 1PZ -0.09613 0.09299 -0.09926 0.10937 -0.14583 13 4 C 1S -0.26896 0.30851 -0.10422 0.11056 -0.23603 14 1PX 0.09909 0.13867 -0.09640 -0.03258 -0.01198 15 1PY 0.11480 0.01427 -0.09794 -0.08468 0.14929 16 1PZ 0.15055 0.15898 -0.15637 -0.04397 0.01499 17 5 C 1S 0.28713 0.28077 -0.06467 -0.14280 0.20321 18 1PX 0.03540 0.06188 0.02257 -0.02078 0.10573 19 1PY 0.18832 -0.22140 0.22857 -0.02939 0.08985 20 1PZ 0.02873 0.06171 0.00886 -0.07402 0.08904 21 6 C 1S 0.27600 -0.23692 0.27707 0.04034 -0.13491 22 1PX 0.11149 0.08945 0.11203 0.00157 0.18670 23 1PY -0.10317 -0.06885 0.14486 0.07949 -0.15047 24 1PZ 0.10531 0.09285 0.10621 -0.10585 0.12953 25 7 C 1S -0.32275 0.31936 0.18356 -0.03608 0.24067 26 1PX -0.02452 -0.07434 0.01509 0.03446 -0.13575 27 1PY 0.02472 0.05268 0.17896 0.00912 0.16868 28 1PZ -0.00934 -0.03643 0.04283 0.01021 -0.07002 29 8 C 1S 0.36584 0.26808 0.17091 0.10948 -0.22649 30 1PX 0.02250 -0.08331 -0.10494 -0.07719 0.19457 31 1PY -0.00041 0.04149 -0.12229 -0.01262 -0.04209 32 1PZ 0.01293 -0.03608 -0.09233 -0.04166 0.09417 33 9 H 1S -0.14093 -0.08113 0.24183 0.00070 0.06954 34 10 H 1S -0.12883 0.19033 -0.04791 0.07754 -0.18618 35 11 H 1S 0.14728 0.18181 -0.02243 -0.10549 0.17338 36 12 H 1S 0.11796 -0.09971 0.24675 0.03806 -0.06797 37 13 H 1S -0.14332 0.15140 0.18905 -0.00402 0.16046 38 14 H 1S 0.16103 0.12734 0.18341 0.08322 -0.14977 39 15 S 1S 0.02819 -0.02440 -0.06036 0.48559 0.17560 40 1PX -0.02732 0.03301 0.00513 -0.06465 -0.00546 41 1PY 0.00350 -0.04237 0.01215 0.04662 0.00968 42 1PZ 0.01884 -0.04176 0.03792 0.00658 -0.00195 43 1D 0 0.00668 -0.00166 0.00279 0.00791 0.00257 44 1D+1 -0.00232 0.00527 -0.00210 -0.00827 0.00126 45 1D-1 0.00389 0.00394 -0.00164 -0.00031 -0.00416 46 1D+2 -0.00548 -0.00842 -0.00006 -0.01040 0.00213 47 1D-2 -0.00079 0.00305 -0.00290 -0.00520 0.00080 48 16 O 1S -0.06066 -0.00072 0.04633 -0.47158 -0.17872 49 1PX -0.00381 0.00984 0.01774 -0.23738 -0.10568 50 1PY 0.00183 -0.01139 0.00840 -0.01672 -0.01365 51 1PZ 0.01018 -0.00953 0.02149 -0.06283 -0.02949 52 17 O 1S -0.02973 0.03690 0.10747 -0.47397 -0.16524 53 1PX 0.03223 0.06730 -0.05546 0.15167 0.00735 54 1PY 0.04035 0.00404 -0.08537 0.23941 0.08798 55 1PZ -0.02843 -0.03130 0.01092 0.07216 0.03360 56 18 H 1S -0.12734 0.20378 0.08486 -0.03221 0.20715 57 19 H 1S 0.15402 0.18153 0.07903 0.07674 -0.19803 11 12 13 14 15 O O O O O Eigenvalues -- -0.63440 -0.61005 -0.60105 -0.58293 -0.54698 1 1 C 1S -0.09991 0.00849 -0.20368 -0.05417 0.00632 2 1PX 0.05698 -0.22276 0.02089 0.13168 -0.01059 3 1PY -0.13941 -0.10744 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0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.62021 52 17 O 1S 0.00000 1.88514 53 1PX 0.00000 0.00000 1.56006 54 1PY 0.00000 0.00000 0.00000 1.58044 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.58810 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83836 57 19 H 1S 0.00000 0.84063 Gross orbital populations: 1 1 1 C 1S 1.08639 2 1PX 0.93615 3 1PY 0.94638 4 1PZ 0.94042 5 2 C 1S 1.09841 6 1PX 0.96354 7 1PY 0.96505 8 1PZ 0.96776 9 3 C 1S 1.12471 10 1PX 0.87744 11 1PY 1.00182 12 1PZ 0.91677 13 4 C 1S 1.10436 14 1PX 1.10952 15 1PY 1.06161 16 1PZ 1.05218 17 5 C 1S 1.11089 18 1PX 0.98048 19 1PY 0.95782 20 1PZ 0.97106 21 6 C 1S 1.11956 22 1PX 1.05308 23 1PY 1.06733 24 1PZ 1.07740 25 7 C 1S 1.12135 26 1PX 1.11029 27 1PY 1.06321 28 1PZ 1.10151 29 8 C 1S 1.12356 30 1PX 1.03941 31 1PY 1.14802 32 1PZ 1.02355 33 9 H 1S 0.85345 34 10 H 1S 0.83118 35 11 H 1S 0.85318 36 12 H 1S 0.83162 37 13 H 1S 0.83943 38 14 H 1S 0.84165 39 15 S 1S 1.88376 40 1PX 0.79165 41 1PY 0.86459 42 1PZ 0.80128 43 1D 0 0.06107 44 1D+1 0.09434 45 1D-1 0.04296 46 1D+2 0.10808 47 1D-2 0.17364 48 16 O 1S 1.87435 49 1PX 1.46142 50 1PY 1.65839 51 1PZ 1.62021 52 17 O 1S 1.88514 53 1PX 1.56006 54 1PY 1.58044 55 1PZ 1.58810 56 18 H 1S 0.83836 57 19 H 1S 0.84063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.909333 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.994760 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.920735 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.327674 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.020249 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.317365 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.396369 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.334537 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853446 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.831183 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853178 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831621 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.839427 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841651 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.821378 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.614363 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.613740 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838363 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.840629 Mulliken charges: 1 1 C 0.090667 2 C 0.005240 3 C 0.079265 4 C -0.327674 5 C -0.020249 6 C -0.317365 7 C -0.396369 8 C -0.334537 9 H 0.146554 10 H 0.168817 11 H 0.146822 12 H 0.168379 13 H 0.160573 14 H 0.158349 15 S 1.178622 16 O -0.614363 17 O -0.613740 18 H 0.161637 19 H 0.159371 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.090667 2 C 0.005240 3 C 0.225818 4 C -0.158857 5 C 0.126574 6 C -0.148985 7 C -0.074159 8 C -0.016817 15 S 1.178622 16 O -0.614363 17 O -0.613740 APT charges: 1 1 C 0.090667 2 C 0.005240 3 C 0.079265 4 C -0.327674 5 C -0.020249 6 C -0.317365 7 C -0.396369 8 C -0.334537 9 H 0.146554 10 H 0.168817 11 H 0.146822 12 H 0.168379 13 H 0.160573 14 H 0.158349 15 S 1.178622 16 O -0.614363 17 O -0.613740 18 H 0.161637 19 H 0.159371 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.090667 2 C 0.005240 3 C 0.225818 4 C -0.158857 5 C 0.126574 6 C -0.148985 7 C -0.074159 8 C -0.016817 15 S 1.178622 16 O -0.614363 17 O -0.613740 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1308 Y= 0.4090 Z= -0.0091 Tot= 2.1697 N-N= 3.469693692607D+02 E-N=-6.221771917257D+02 KE=-3.449833068233D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.175029 -0.920231 2 O -1.110020 -1.021190 3 O -1.078610 -0.943283 4 O -1.017223 -1.024024 5 O -0.994016 -1.004850 6 O -0.902971 -0.911308 7 O -0.846886 -0.861176 8 O -0.772969 -0.774995 9 O -0.745976 -0.632591 10 O -0.719817 -0.716220 11 O -0.634400 -0.628203 12 O -0.610052 -0.580433 13 O -0.601050 -0.608495 14 O -0.582929 -0.486146 15 O -0.546982 -0.392371 16 O -0.543254 -0.451224 17 O -0.527961 -0.522077 18 O -0.523721 -0.447185 19 O -0.513279 -0.526516 20 O -0.492813 -0.480293 21 O -0.476054 -0.393807 22 O -0.455435 -0.439988 23 O -0.443233 -0.364378 24 O -0.436437 -0.380690 25 O -0.428451 -0.360316 26 O -0.404083 -0.396285 27 O -0.377182 -0.365133 28 O -0.349382 -0.269237 29 O -0.315822 -0.346521 30 V -0.031462 -0.303520 31 V -0.015445 -0.149248 32 V 0.014765 -0.143299 33 V 0.026962 -0.276273 34 V 0.046399 -0.214823 35 V 0.082528 -0.214123 36 V 0.100217 -0.064244 37 V 0.133908 -0.220685 38 V 0.135850 -0.222907 39 V 0.149741 -0.240120 40 V 0.164015 -0.188872 41 V 0.175106 -0.210951 42 V 0.188088 -0.234641 43 V 0.195011 -0.213300 44 V 0.204317 -0.189365 45 V 0.209845 -0.236163 46 V 0.211452 -0.246164 47 V 0.213204 -0.230149 48 V 0.217474 -0.233209 49 V 0.221233 -0.236959 50 V 0.222734 -0.238537 51 V 0.227512 -0.245165 52 V 0.234431 -0.246935 53 V 0.278471 -0.066614 54 V 0.288382 -0.126334 55 V 0.293363 -0.102914 56 V 0.299745 -0.108586 57 V 0.330452 -0.044025 Total kinetic energy from orbitals=-3.449833068233D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.566 13.327 97.557 26.964 3.591 63.609 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 -0.000020559 0.000005276 -0.000015163 2 6 -0.000000672 0.000002440 -0.000006792 3 6 -0.006310847 -0.003378313 0.005650551 4 6 -0.000033100 -0.000055144 -0.000026420 5 6 0.000015359 0.000051080 0.000019263 6 6 -0.001462105 0.000493230 0.002379271 7 6 0.000009918 0.000004325 0.000000971 8 6 -0.000007605 0.000015896 -0.000001677 9 1 -0.000013560 0.000002966 -0.000009341 10 1 0.000008817 0.000011001 0.000009529 11 1 -0.000003552 -0.000010559 -0.000003745 12 1 -0.000000753 0.000004074 -0.000004250 13 1 -0.000003680 -0.000001510 0.000003083 14 1 -0.000001389 -0.000004844 0.000002905 15 16 0.001474651 -0.000482296 -0.002364087 16 8 -0.000009573 -0.000015114 -0.000005471 17 8 0.006357366 0.003361085 -0.005625680 18 1 -0.000003493 -0.000000699 0.000000335 19 1 0.000004779 -0.000002894 -0.000003281 ------------------------------------------------------------------- Cartesian Forces: Max 0.006357366 RMS 0.001789728 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011427135 RMS 0.001673383 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 --- -0.02822 0.00193 0.00816 0.01061 0.01161 Eigenvalues --- 0.01706 0.01835 0.01940 0.01973 0.02079 Eigenvalues --- 0.02386 0.02864 0.03945 0.04410 0.04521 Eigenvalues --- 0.04722 0.06782 0.07810 0.08521 0.08527 Eigenvalues --- 0.08633 0.10179 0.10501 0.10687 0.10800 Eigenvalues --- 0.10961 0.13831 0.14104 0.14843 0.15591 Eigenvalues --- 0.17881 0.19132 0.25993 0.26300 0.26850 Eigenvalues --- 0.26935 0.27225 0.27918 0.27944 0.28096 Eigenvalues --- 0.29354 0.36930 0.37852 0.39020 0.45763 Eigenvalues --- 0.49684 0.56900 0.60048 0.71982 0.75591 Eigenvalues --- 0.77049 Eigenvectors required to have negative eigenvalues: R8 D36 D5 D23 D13 1 -0.76815 0.21417 -0.21019 -0.19177 0.18019 D38 D7 D24 R19 D16 1 0.17561 -0.16994 -0.15366 0.15179 0.14266 RFO step: Lambda0=3.064713609D-03 Lambda=-8.77168620D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04816815 RMS(Int)= 0.00133964 Iteration 2 RMS(Cart)= 0.00180380 RMS(Int)= 0.00056840 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00056840 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81187 0.00044 0.00000 -0.00002 -0.00006 2.81181 R2 2.78962 0.00017 0.00000 0.00273 0.00282 2.79244 R3 2.53602 0.00000 0.00000 -0.00133 -0.00133 2.53469 R4 2.80863 0.00034 0.00000 0.00661 0.00648 2.81511 R5 2.53323 0.00000 0.00000 -0.00169 -0.00169 2.53153 R6 2.59891 0.00040 0.00000 0.02872 0.02868 2.62759 R7 2.06249 0.00001 0.00000 0.00025 0.00025 2.06275 R8 3.77945 0.01143 0.00000 -0.16497 -0.16497 3.61449 R9 2.69622 0.00050 0.00000 -0.03202 -0.03197 2.66426 R10 2.05176 0.00000 0.00000 -0.00102 -0.00102 2.05075 R11 2.59568 0.00006 0.00000 0.02913 0.02922 2.62489 R12 2.06328 0.00000 0.00000 0.00061 0.00061 2.06389 R13 2.06216 0.00000 0.00000 0.00047 0.00047 2.06263 R14 2.03961 0.00000 0.00000 -0.00015 -0.00015 2.03946 R15 2.03982 0.00000 0.00000 -0.00038 -0.00038 2.03944 R16 2.04222 0.00000 0.00000 0.00025 0.00025 2.04247 R17 2.04245 0.00000 0.00000 0.00081 0.00081 2.04326 R18 2.69147 -0.00001 0.00000 0.01132 0.01132 2.70279 R19 2.74650 -0.00031 0.00000 0.03807 0.03807 2.78457 A1 2.01733 0.00016 0.00000 -0.00853 -0.00964 2.00769 A2 2.15066 -0.00007 0.00000 0.00232 0.00286 2.15352 A3 2.11515 -0.00009 0.00000 0.00627 0.00682 2.12196 A4 2.01971 0.00056 0.00000 -0.00912 -0.01040 2.00931 A5 2.15985 -0.00032 0.00000 0.00654 0.00717 2.16703 A6 2.10341 -0.00025 0.00000 0.00266 0.00330 2.10670 A7 2.10214 -0.00107 0.00000 -0.01942 -0.02147 2.08067 A8 2.04028 0.00038 0.00000 0.00671 0.00633 2.04660 A9 1.56685 0.00174 0.00000 0.02726 0.02774 1.59458 A10 2.11870 0.00047 0.00000 -0.00274 -0.00311 2.11558 A11 1.67783 0.00192 0.00000 0.03364 0.03403 1.71186 A12 1.66102 -0.00276 0.00000 0.00745 0.00726 1.66828 A13 2.06823 0.00060 0.00000 -0.01014 -0.01146 2.05677 A14 2.12077 -0.00038 0.00000 -0.00751 -0.00689 2.11388 A15 2.08357 -0.00011 0.00000 0.01602 0.01663 2.10021 A16 2.09691 0.00019 0.00000 -0.00647 -0.00769 2.08922 A17 2.07013 -0.00010 0.00000 0.01388 0.01440 2.08454 A18 2.10939 -0.00003 0.00000 -0.00933 -0.00878 2.10062 A19 2.11523 -0.00037 0.00000 -0.01779 -0.02060 2.09463 A20 2.03348 0.00020 0.00000 0.00084 -0.00081 2.03267 A21 2.10289 0.00024 0.00000 -0.00968 -0.01105 2.09183 A22 2.15410 0.00000 0.00000 -0.00026 -0.00026 2.15384 A23 2.15821 0.00000 0.00000 0.00031 0.00031 2.15852 A24 1.97081 0.00000 0.00000 -0.00006 -0.00006 1.97075 A25 2.15351 0.00000 0.00000 0.00138 0.00138 2.15489 A26 2.15698 0.00000 0.00000 -0.00159 -0.00159 2.15539 A27 1.97269 0.00000 0.00000 0.00021 0.00021 1.97290 A28 2.27926 -0.00004 0.00000 -0.03935 -0.03935 2.23991 A29 2.07831 0.00771 0.00000 0.01067 0.01067 2.08898 D1 -0.08684 -0.00054 0.00000 0.00914 0.00930 -0.07754 D2 3.03263 -0.00107 0.00000 0.01342 0.01341 3.04604 D3 3.06536 -0.00003 0.00000 0.00316 0.00345 3.06881 D4 -0.09835 -0.00057 0.00000 0.00744 0.00756 -0.09080 D5 -0.32729 0.00063 0.00000 -0.10546 -0.10501 -0.43230 D6 3.08048 0.00031 0.00000 0.00575 0.00601 3.08648 D7 2.80393 0.00013 0.00000 -0.09964 -0.09930 2.70463 D8 -0.07149 -0.00018 0.00000 0.01157 0.01172 -0.05977 D9 3.12826 -0.00027 0.00000 0.00033 0.00029 3.12855 D10 -0.00038 -0.00026 0.00000 0.00127 0.00123 0.00085 D11 -0.00215 0.00026 0.00000 -0.00588 -0.00584 -0.00799 D12 -3.13079 0.00027 0.00000 -0.00494 -0.00490 -3.13569 D13 0.47341 0.00011 0.00000 0.09001 0.08962 0.56304 D14 -2.88926 -0.00089 0.00000 0.01356 0.01329 -2.87597 D15 -1.21927 -0.00308 0.00000 0.03612 0.03619 -1.18309 D16 -2.64683 0.00063 0.00000 0.08582 0.08561 -2.56122 D17 0.27368 -0.00037 0.00000 0.00937 0.00928 0.28296 D18 1.94367 -0.00256 0.00000 0.03193 0.03217 1.97584 D19 3.13431 0.00028 0.00000 -0.00121 -0.00112 3.13319 D20 -0.01034 0.00028 0.00000 -0.00203 -0.00195 -0.01229 D21 -0.03041 -0.00027 0.00000 0.00313 0.00304 -0.02737 D22 3.10812 -0.00027 0.00000 0.00231 0.00222 3.11034 D23 -0.44513 -0.00006 0.00000 -0.09564 -0.09526 -0.54039 D24 2.85354 -0.00083 0.00000 -0.08511 -0.08478 2.76877 D25 2.92761 0.00101 0.00000 -0.01678 -0.01689 2.91071 D26 -0.05690 0.00024 0.00000 -0.00625 -0.00641 -0.06332 D27 1.18424 0.00297 0.00000 -0.04653 -0.04669 1.13754 D28 -1.80027 0.00220 0.00000 -0.03600 -0.03621 -1.83649 D29 1.18372 -0.00018 0.00000 0.02120 0.02101 1.20472 D30 -0.92132 0.00057 0.00000 0.03544 0.03571 -0.88561 D31 -3.05751 0.00026 0.00000 0.03097 0.03089 -3.02663 D32 0.01139 0.00041 0.00000 -0.00329 -0.00333 0.00805 D33 -3.00675 -0.00018 0.00000 0.01473 0.01491 -2.99184 D34 2.99932 0.00113 0.00000 -0.01570 -0.01587 2.98345 D35 -0.01882 0.00055 0.00000 0.00233 0.00237 -0.01644 D36 0.38341 -0.00057 0.00000 0.10737 0.10703 0.49044 D37 -3.03485 -0.00026 0.00000 -0.00671 -0.00628 -3.04113 D38 -2.88446 0.00002 0.00000 0.09059 0.09028 -2.79417 D39 -0.01953 0.00034 0.00000 -0.02349 -0.02303 -0.04256 D40 1.88698 0.00000 0.00000 -0.03982 -0.03982 1.84716 Item Value Threshold Converged? Maximum Force 0.011427 0.000450 NO RMS Force 0.001673 0.000300 NO Maximum Displacement 0.158806 0.001800 NO RMS Displacement 0.048507 0.001200 NO Predicted change in Energy= 1.233310D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033240 0.312426 -0.025223 2 6 0 -0.475309 -0.963118 -0.598235 3 6 0 0.403181 -2.147116 -0.384742 4 6 0 1.167731 -2.224740 0.774061 5 6 0 1.617075 -1.018197 1.348567 6 6 0 1.281220 0.192848 0.756970 7 6 0 -0.582467 1.492696 -0.189417 8 6 0 -1.641398 -1.084537 -1.246387 9 1 0 0.206331 -3.031922 -0.992908 10 1 0 1.540940 -3.176944 1.136967 11 1 0 2.332781 -1.050090 2.172927 12 1 0 1.704049 1.122009 1.143292 13 1 0 -0.220173 2.416110 0.235792 14 1 0 -1.996546 -2.015622 -1.664889 15 16 0 2.499186 -0.227705 -1.122513 16 8 0 3.854590 -0.150848 -0.672405 17 8 0 1.741511 -1.419973 -1.541707 18 1 0 -1.496916 1.617888 -0.748732 19 1 0 -2.326065 -0.262260 -1.401923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487944 0.000000 3 C 2.513057 1.489690 0.000000 4 C 2.891909 2.484848 1.390463 0.000000 5 C 2.483222 2.858521 2.398407 1.409863 0.000000 6 C 1.477694 2.501646 2.747706 2.420311 1.389033 7 C 1.341302 2.491914 3.775961 4.220286 3.675318 8 C 2.499432 1.339630 2.460043 3.643279 4.166033 9 H 3.485834 2.213674 1.091558 2.167490 3.395261 10 H 3.974864 3.460810 2.161166 1.085208 2.170429 11 H 3.460665 3.946172 3.386516 2.166557 1.092164 12 H 2.193731 3.482854 3.835925 3.409502 2.151786 13 H 2.134908 3.489968 4.647221 4.873757 4.050705 14 H 3.496905 2.135340 2.723005 4.000607 4.809785 15 S 2.752577 3.108588 2.936270 3.059071 2.740298 16 O 3.903355 4.406053 3.997506 3.689513 3.137370 17 O 2.866901 2.452172 1.912704 2.517868 2.920718 18 H 2.137539 2.779914 4.232979 4.917828 4.587433 19 H 2.791395 2.135981 3.469311 4.559917 4.866722 6 7 8 9 10 6 C 0.000000 7 C 2.461419 0.000000 8 C 3.766543 2.980042 0.000000 9 H 3.823166 4.662614 2.696417 0.000000 10 H 3.401080 5.298461 4.492863 2.517653 0.000000 11 H 2.157686 4.532670 5.242804 4.297902 2.494741 12 H 1.091499 2.672391 4.665986 4.905268 4.302051 13 H 2.732893 1.079237 4.058480 5.601131 5.932612 14 H 4.635352 4.060164 1.080830 2.517358 4.659707 15 S 2.278763 3.650621 4.230124 3.624585 3.836860 16 O 2.963692 4.756257 5.604205 4.659732 4.217115 17 O 2.845518 3.963988 3.412303 2.292671 3.209746 18 H 3.466398 1.079224 2.751660 4.957964 5.981207 19 H 4.228528 2.755028 1.081249 3.775096 5.467638 11 12 13 14 15 11 H 0.000000 12 H 2.484646 0.000000 13 H 4.720658 2.490158 0.000000 14 H 5.865505 5.605802 5.138904 0.000000 15 S 3.400578 2.754604 4.028606 4.868513 0.000000 16 O 3.349694 3.088971 4.900794 6.220787 1.430253 17 O 3.779540 3.697607 4.660819 3.787221 1.473532 18 H 5.506430 3.751243 1.799032 3.780393 4.417551 19 H 5.924954 4.963481 3.780285 1.803333 4.833458 16 17 18 19 16 O 0.000000 17 O 2.613707 0.000000 18 H 5.636742 4.510523 0.000000 19 H 6.224557 4.231432 2.156178 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 -1.051831 0.915739 0.350233 2 6 0 -1.558991 -0.379812 -0.177321 3 6 0 -0.663452 -1.548697 0.048277 4 6 0 0.126820 -1.587439 1.191673 5 6 0 0.575564 -0.361419 1.723856 6 6 0 0.214018 0.829844 1.107747 7 6 0 -1.683555 2.084881 0.168235 8 6 0 -2.737487 -0.530388 -0.796258 9 1 0 -0.863951 -2.451459 -0.531654 10 1 0 0.517982 -2.525729 1.571516 11 1 0 1.309270 -0.363923 2.532863 12 1 0 0.635147 1.773275 1.459825 13 1 0 -1.322040 3.022998 0.560657 14 1 0 -3.091631 -1.475921 -1.181930 15 16 0 1.395397 0.371340 -0.786159 16 8 0 2.759336 0.473972 -0.368118 17 8 0 0.641625 -0.839362 -1.156734 18 1 0 -2.611199 2.185747 -0.374006 19 1 0 -3.434130 0.280442 -0.958559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5716248 0.9452676 0.8594874 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 348.1764878108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.012153 -0.006381 -0.003558 Ang= 1.62 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) = 0.632951801862E-02 A.U. after 16 cycles NFock= 15 Conv=0.70D-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 -0.000951653 0.000256629 -0.000009365 2 6 -0.000873141 0.000171222 -0.000105444 3 6 0.000343229 0.001282249 -0.004338739 4 6 0.002939345 0.001337757 0.003223004 5 6 0.000470825 -0.004928960 0.001099827 6 6 0.000995469 0.002963264 -0.002829928 7 6 0.000057585 -0.000192874 0.000008076 8 6 0.000092124 0.000083454 0.000085428 9 1 -0.000183226 -0.000236871 -0.000006478 10 1 -0.000214590 -0.000033570 0.000259001 11 1 -0.000261416 -0.000020488 0.000183892 12 1 -0.000228638 0.000332692 0.000610814 13 1 0.000005181 0.000010083 0.000012971 14 1 -0.000001510 -0.000000179 0.000016439 15 16 0.000667419 0.003199689 0.001278443 16 8 0.000565079 0.000049156 0.000414268 17 8 -0.003456876 -0.004285504 0.000197909 18 1 0.000013202 0.000006314 -0.000058596 19 1 0.000021592 0.000005935 -0.000041525 ------------------------------------------------------------------- Cartesian Forces: Max 0.004928960 RMS 0.001514623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003846312 RMS 0.000889277 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 --- -0.04843 0.00193 0.00847 0.01073 0.01274 Eigenvalues --- 0.01712 0.01832 0.01939 0.01978 0.02071 Eigenvalues --- 0.02382 0.02862 0.04136 0.04411 0.04538 Eigenvalues --- 0.04733 0.06791 0.07788 0.08521 0.08526 Eigenvalues --- 0.08633 0.10161 0.10479 0.10685 0.10799 Eigenvalues --- 0.10930 0.13807 0.14097 0.14841 0.15576 Eigenvalues --- 0.17875 0.19117 0.25992 0.26291 0.26850 Eigenvalues --- 0.26934 0.27218 0.27901 0.27944 0.28095 Eigenvalues --- 0.29088 0.36907 0.37822 0.39018 0.45760 Eigenvalues --- 0.49681 0.56860 0.60015 0.71869 0.75590 Eigenvalues --- 0.77042 Eigenvectors required to have negative eigenvalues: R8 D36 D5 R19 D38 1 -0.76661 0.20690 -0.20088 0.18024 0.17552 D23 D13 D7 D24 R9 1 -0.17271 0.16291 -0.16267 -0.14721 -0.13853 RFO step: Lambda0=4.839248446D-04 Lambda=-2.04949944D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01501050 RMS(Int)= 0.00011414 Iteration 2 RMS(Cart)= 0.00016393 RMS(Int)= 0.00004552 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81181 0.00024 0.00000 0.00012 0.00012 2.81192 R2 2.79244 0.00105 0.00000 0.00017 0.00018 2.79261 R3 2.53469 -0.00019 0.00000 0.00024 0.00024 2.53494 R4 2.81511 0.00057 0.00000 -0.00236 -0.00237 2.81273 R5 2.53153 -0.00013 0.00000 0.00048 0.00048 2.53201 R6 2.62759 0.00353 0.00000 -0.00470 -0.00471 2.62288 R7 2.06275 0.00023 0.00000 0.00001 0.00001 2.06275 R8 3.61449 -0.00309 0.00000 0.06968 0.06968 3.68417 R9 2.66426 -0.00194 0.00000 0.00543 0.00543 2.66969 R10 2.05075 0.00004 0.00000 0.00048 0.00048 2.05123 R11 2.62489 0.00385 0.00000 -0.00329 -0.00328 2.62161 R12 2.06389 -0.00003 0.00000 -0.00043 -0.00043 2.06346 R13 2.06263 0.00041 0.00000 0.00037 0.00037 2.06300 R14 2.03946 0.00002 0.00000 0.00011 0.00011 2.03957 R15 2.03944 0.00002 0.00000 0.00017 0.00017 2.03961 R16 2.04247 -0.00001 0.00000 -0.00001 -0.00001 2.04247 R17 2.04326 0.00000 0.00000 -0.00018 -0.00018 2.04308 R18 2.70279 0.00067 0.00000 -0.00162 -0.00162 2.70117 R19 2.78457 0.00374 0.00000 -0.00543 -0.00543 2.77914 A1 2.00769 0.00026 0.00000 0.00392 0.00381 2.01150 A2 2.15352 -0.00019 0.00000 -0.00135 -0.00129 2.15223 A3 2.12196 -0.00007 0.00000 -0.00258 -0.00252 2.11944 A4 2.00931 -0.00018 0.00000 0.00365 0.00352 2.01283 A5 2.16703 0.00001 0.00000 -0.00256 -0.00249 2.16453 A6 2.10670 0.00018 0.00000 -0.00111 -0.00104 2.10566 A7 2.08067 0.00023 0.00000 0.00781 0.00760 2.08827 A8 2.04660 0.00000 0.00000 -0.00107 -0.00111 2.04549 A9 1.59458 -0.00036 0.00000 -0.00782 -0.00776 1.58682 A10 2.11558 -0.00021 0.00000 0.00015 0.00010 2.11569 A11 1.71186 -0.00039 0.00000 -0.01322 -0.01318 1.69868 A12 1.66828 0.00070 0.00000 -0.00159 -0.00161 1.66667 A13 2.05677 -0.00002 0.00000 0.00472 0.00457 2.06134 A14 2.11388 0.00015 0.00000 0.00082 0.00086 2.11474 A15 2.10021 -0.00012 0.00000 -0.00374 -0.00370 2.09651 A16 2.08922 -0.00021 0.00000 0.00248 0.00236 2.09158 A17 2.08454 0.00009 0.00000 -0.00235 -0.00231 2.08223 A18 2.10062 0.00012 0.00000 0.00099 0.00103 2.10165 A19 2.09463 -0.00022 0.00000 0.00468 0.00452 2.09915 A20 2.03267 0.00003 0.00000 0.00048 0.00046 2.03313 A21 2.09183 -0.00001 0.00000 0.00142 0.00141 2.09325 A22 2.15384 0.00000 0.00000 0.00007 0.00007 2.15391 A23 2.15852 0.00000 0.00000 0.00000 0.00000 2.15852 A24 1.97075 0.00001 0.00000 -0.00006 -0.00006 1.97069 A25 2.15489 -0.00001 0.00000 -0.00045 -0.00045 2.15444 A26 2.15539 0.00001 0.00000 0.00049 0.00049 2.15588 A27 1.97290 0.00000 0.00000 -0.00004 -0.00004 1.97287 A28 2.23991 0.00012 0.00000 0.00645 0.00645 2.24635 A29 2.08898 -0.00287 0.00000 -0.01004 -0.01004 2.07894 D1 -0.07754 0.00015 0.00000 0.00239 0.00239 -0.07515 D2 3.04604 0.00027 0.00000 0.00154 0.00153 3.04758 D3 3.06881 0.00003 0.00000 0.00348 0.00349 3.07229 D4 -0.09080 0.00014 0.00000 0.00263 0.00263 -0.08816 D5 -0.43230 -0.00031 0.00000 0.02566 0.02568 -0.40662 D6 3.08648 0.00024 0.00000 0.00685 0.00686 3.09335 D7 2.70463 -0.00019 0.00000 0.02459 0.02461 2.72924 D8 -0.05977 0.00036 0.00000 0.00579 0.00579 -0.05398 D9 3.12855 0.00006 0.00000 0.00004 0.00004 3.12859 D10 0.00085 0.00002 0.00000 -0.00072 -0.00072 0.00013 D11 -0.00799 -0.00007 0.00000 0.00118 0.00119 -0.00680 D12 -3.13569 -0.00012 0.00000 0.00042 0.00043 -3.13526 D13 0.56304 0.00006 0.00000 -0.03152 -0.03156 0.53148 D14 -2.87597 0.00008 0.00000 -0.00679 -0.00680 -2.88277 D15 -1.18309 0.00068 0.00000 -0.01277 -0.01276 -1.19584 D16 -2.56122 -0.00005 0.00000 -0.03068 -0.03072 -2.59194 D17 0.28296 -0.00003 0.00000 -0.00596 -0.00596 0.27699 D18 1.97584 0.00057 0.00000 -0.01193 -0.01191 1.96392 D19 3.13319 -0.00005 0.00000 0.00052 0.00053 3.13372 D20 -0.01229 -0.00002 0.00000 0.00138 0.00139 -0.01090 D21 -0.02737 0.00007 0.00000 -0.00032 -0.00033 -0.02769 D22 3.11034 0.00010 0.00000 0.00054 0.00053 3.11087 D23 -0.54039 -0.00003 0.00000 0.03299 0.03304 -0.50735 D24 2.76877 -0.00010 0.00000 0.02121 0.02125 2.79002 D25 2.91071 -0.00010 0.00000 0.00740 0.00741 2.91812 D26 -0.06332 -0.00016 0.00000 -0.00437 -0.00438 -0.06770 D27 1.13754 -0.00063 0.00000 0.01783 0.01781 1.15536 D28 -1.83649 -0.00070 0.00000 0.00606 0.00602 -1.83046 D29 1.20472 -0.00031 0.00000 -0.01127 -0.01128 1.19345 D30 -0.88561 -0.00044 0.00000 -0.01638 -0.01636 -0.90197 D31 -3.02663 -0.00030 0.00000 -0.01343 -0.01344 -3.04007 D32 0.00805 -0.00027 0.00000 -0.00441 -0.00440 0.00365 D33 -2.99184 -0.00030 0.00000 -0.01346 -0.01345 -3.00529 D34 2.98345 -0.00018 0.00000 0.00771 0.00771 2.99116 D35 -0.01644 -0.00020 0.00000 -0.00134 -0.00134 -0.01778 D36 0.49044 0.00028 0.00000 -0.02629 -0.02630 0.46414 D37 -3.04113 -0.00027 0.00000 -0.00701 -0.00701 -3.04814 D38 -2.79417 0.00031 0.00000 -0.01743 -0.01743 -2.81160 D39 -0.04256 -0.00025 0.00000 0.00185 0.00186 -0.04070 D40 1.84716 -0.00045 0.00000 0.00907 0.00907 1.85623 Item Value Threshold Converged? Maximum Force 0.003846 0.000450 NO RMS Force 0.000889 0.000300 NO Maximum Displacement 0.046460 0.001800 NO RMS Displacement 0.015035 0.001200 NO Predicted change in Energy= 1.415427D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031808 0.309768 -0.018575 2 6 0 -0.477010 -0.965201 -0.592785 3 6 0 0.388847 -2.154905 -0.368437 4 6 0 1.171971 -2.228314 0.775149 5 6 0 1.621482 -1.019914 1.352673 6 6 0 1.272255 0.192574 0.776039 7 6 0 -0.579393 1.491312 -0.191270 8 6 0 -1.637791 -1.079878 -1.252120 9 1 0 0.185931 -3.040790 -0.973037 10 1 0 1.553099 -3.178859 1.134921 11 1 0 2.341199 -1.054951 2.173102 12 1 0 1.689193 1.122315 1.167878 13 1 0 -0.218097 2.415092 0.234135 14 1 0 -1.995144 -2.009651 -1.671652 15 16 0 2.496606 -0.227912 -1.141616 16 8 0 3.849719 -0.127735 -0.691923 17 8 0 1.751790 -1.426133 -1.556771 18 1 0 -1.488631 1.617420 -0.758984 19 1 0 -2.314875 -0.253329 -1.417231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488005 0.000000 3 C 2.514855 1.488434 0.000000 4 C 2.893411 2.487134 1.387970 0.000000 5 C 2.485043 2.862074 2.402044 1.412737 0.000000 6 C 1.477787 2.504805 2.756972 2.422965 1.387298 7 C 1.341431 2.491216 3.776742 4.223371 3.678841 8 C 2.498062 1.339883 2.458422 3.650135 4.172698 9 H 3.487262 2.211821 1.091562 2.165305 3.399070 10 H 3.976858 3.465053 2.159642 1.085463 2.170976 11 H 3.463985 3.949745 3.388363 2.167521 1.091935 12 H 2.194271 3.485698 3.845951 3.412985 2.151251 13 H 2.135112 3.489586 4.649338 4.877110 4.053942 14 H 3.495841 2.135313 2.720823 4.008149 4.817271 15 S 2.761440 3.112427 2.958675 3.070872 2.759455 16 O 3.901442 4.408147 4.023891 3.706085 3.152998 17 O 2.887514 2.471695 1.949579 2.533285 2.940554 18 H 2.137731 2.778657 4.231772 4.921589 4.592106 19 H 2.789308 2.136404 3.467863 4.567843 4.873903 6 7 8 9 10 6 C 0.000000 7 C 2.459880 0.000000 8 C 3.768412 2.976009 0.000000 9 H 3.833277 4.662278 2.692402 0.000000 10 H 3.402092 5.302528 4.503939 2.516287 0.000000 11 H 2.156558 4.539115 5.250250 4.299643 2.491969 12 H 1.091693 2.670192 4.666355 4.916783 4.303453 13 H 2.730274 1.079293 4.054541 5.602424 5.936399 14 H 4.638629 4.056184 1.080827 2.511652 4.672678 15 S 2.313708 3.649748 4.222713 3.644163 3.844596 16 O 2.983426 4.742256 5.597604 4.689164 4.233342 17 O 2.879613 3.976241 3.420813 2.323742 3.218188 18 H 3.465397 1.079313 2.746061 4.954685 5.986927 19 H 4.228092 2.749300 1.081151 3.771111 5.480276 11 12 13 14 15 11 H 0.000000 12 H 2.485171 0.000000 13 H 4.727661 2.486142 0.000000 14 H 5.873453 5.607716 5.135004 0.000000 15 S 3.419869 2.794421 4.030853 4.861209 0.000000 16 O 3.368045 3.112772 4.885763 6.218030 1.429396 17 O 3.794355 3.731249 4.673629 3.793837 1.470660 18 H 5.514190 3.749199 1.799117 3.774277 4.408375 19 H 5.933979 4.960619 3.774117 1.803227 4.819436 16 17 18 19 16 O 0.000000 17 O 2.614404 0.000000 18 H 5.616764 4.516637 0.000000 19 H 6.208386 4.234702 2.148411 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 -1.051413 0.913789 0.360894 2 6 0 -1.560073 -0.375354 -0.180893 3 6 0 -0.682433 -1.554652 0.052431 4 6 0 0.118897 -1.600854 1.184773 5 6 0 0.568782 -0.378605 1.732072 6 6 0 0.202051 0.820232 1.138024 7 6 0 -1.673572 2.087643 0.175363 8 6 0 -2.730136 -0.510492 -0.819624 9 1 0 -0.888462 -2.453299 -0.531942 10 1 0 0.512295 -2.541735 1.556540 11 1 0 1.301412 -0.393056 2.541620 12 1 0 0.618449 1.760105 1.505507 13 1 0 -1.312244 3.021821 0.577390 14 1 0 -3.087388 -1.450524 -1.215727 15 16 0 1.399349 0.371434 -0.790266 16 8 0 2.758554 0.489366 -0.363857 17 8 0 0.656657 -0.839533 -1.170803 18 1 0 -2.592407 2.196699 -0.380304 19 1 0 -3.415539 0.308139 -0.989784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5556414 0.9415160 0.8588908 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 347.6655552569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003610 0.001678 0.001081 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) = 0.643561044910E-02 A.U. after 15 cycles NFock= 14 Conv=0.53D-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 0.000147364 -0.000036868 -0.000019276 2 6 0.000291503 -0.000028839 -0.000017292 3 6 -0.000359909 -0.000321704 0.001006896 4 6 -0.000519018 -0.000299397 -0.000621905 5 6 0.000011224 0.000784793 -0.000122741 6 6 -0.000351107 -0.000401386 0.000431066 7 6 -0.000011978 0.000035476 -0.000019914 8 6 -0.000009954 -0.000023118 -0.000037406 9 1 0.000077050 0.000077843 -0.000027935 10 1 0.000068811 0.000004213 -0.000066197 11 1 0.000071610 -0.000010189 -0.000042107 12 1 0.000083854 -0.000055280 -0.000144488 13 1 -0.000001141 -0.000002317 -0.000003500 14 1 -0.000000675 -0.000001918 -0.000007843 15 16 -0.000094404 -0.000541346 -0.000055874 16 8 -0.000020406 0.000008826 -0.000130306 17 8 0.000622957 0.000807704 -0.000141057 18 1 0.000001574 0.000001565 0.000008515 19 1 -0.000007355 0.000001941 0.000011362 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006896 RMS 0.000285635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000665593 RMS 0.000158773 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 --- -0.06020 0.00197 0.00858 0.01075 0.01328 Eigenvalues --- 0.01709 0.01839 0.01939 0.01976 0.02087 Eigenvalues --- 0.02424 0.02864 0.04190 0.04413 0.04567 Eigenvalues --- 0.04737 0.06796 0.07814 0.08526 0.08527 Eigenvalues --- 0.08635 0.10171 0.10487 0.10687 0.10800 Eigenvalues --- 0.10939 0.13821 0.14100 0.14842 0.15586 Eigenvalues --- 0.17878 0.19121 0.25992 0.26299 0.26850 Eigenvalues --- 0.26934 0.27222 0.27913 0.27944 0.28096 Eigenvalues --- 0.29267 0.36918 0.37834 0.39019 0.45761 Eigenvalues --- 0.49682 0.56879 0.60016 0.71886 0.75590 Eigenvalues --- 0.77043 Eigenvectors required to have negative eigenvalues: R8 D36 D5 R19 D23 1 -0.76913 0.20077 -0.19331 0.18786 -0.17297 D38 D13 D7 D24 R9 1 0.17122 0.16441 -0.15946 -0.14781 -0.14491 RFO step: Lambda0=1.613961300D-05 Lambda=-6.65954868D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00311588 RMS(Int)= 0.00000513 Iteration 2 RMS(Cart)= 0.00000834 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81192 -0.00010 0.00000 -0.00007 -0.00007 2.81185 R2 2.79261 -0.00022 0.00000 0.00007 0.00007 2.79268 R3 2.53494 0.00004 0.00000 -0.00007 -0.00007 2.53487 R4 2.81273 -0.00015 0.00000 0.00020 0.00020 2.81294 R5 2.53201 0.00003 0.00000 -0.00003 -0.00003 2.53198 R6 2.62288 -0.00067 0.00000 0.00104 0.00104 2.62393 R7 2.06275 -0.00006 0.00000 -0.00002 -0.00002 2.06273 R8 3.68417 0.00066 0.00000 -0.01091 -0.01091 3.67326 R9 2.66969 0.00039 0.00000 -0.00123 -0.00123 2.66846 R10 2.05123 0.00000 0.00000 -0.00005 -0.00005 2.05117 R11 2.62161 -0.00048 0.00000 0.00130 0.00130 2.62292 R12 2.06346 0.00002 0.00000 0.00006 0.00006 2.06352 R13 2.06300 -0.00007 0.00000 0.00003 0.00003 2.06303 R14 2.03957 0.00000 0.00000 -0.00002 -0.00002 2.03955 R15 2.03961 -0.00001 0.00000 -0.00002 -0.00002 2.03958 R16 2.04247 0.00000 0.00000 0.00001 0.00001 2.04248 R17 2.04308 0.00000 0.00000 0.00004 0.00004 2.04312 R18 2.70117 -0.00006 0.00000 0.00053 0.00053 2.70169 R19 2.77914 -0.00054 0.00000 0.00154 0.00154 2.78068 A1 2.01150 -0.00011 0.00000 -0.00076 -0.00076 2.01074 A2 2.15223 0.00005 0.00000 0.00032 0.00032 2.15255 A3 2.11944 0.00005 0.00000 0.00045 0.00045 2.11989 A4 2.01283 0.00009 0.00000 -0.00050 -0.00051 2.01233 A5 2.16453 -0.00002 0.00000 0.00039 0.00039 2.16493 A6 2.10566 -0.00007 0.00000 0.00012 0.00012 2.10579 A7 2.08827 0.00006 0.00000 -0.00052 -0.00053 2.08774 A8 2.04549 -0.00008 0.00000 0.00018 0.00018 2.04567 A9 1.58682 0.00002 0.00000 -0.00024 -0.00024 1.58658 A10 2.11569 0.00003 0.00000 -0.00016 -0.00016 2.11553 A11 1.69868 -0.00004 0.00000 0.00152 0.00152 1.70020 A12 1.66667 -0.00007 0.00000 0.00050 0.00050 1.66716 A13 2.06134 -0.00007 0.00000 -0.00084 -0.00084 2.06050 A14 2.11474 0.00001 0.00000 -0.00023 -0.00023 2.11451 A15 2.09651 0.00006 0.00000 0.00076 0.00076 2.09727 A16 2.09158 0.00001 0.00000 -0.00059 -0.00059 2.09100 A17 2.08223 -0.00001 0.00000 0.00057 0.00058 2.08281 A18 2.10165 0.00000 0.00000 -0.00021 -0.00021 2.10144 A19 2.09915 0.00009 0.00000 -0.00076 -0.00077 2.09838 A20 2.03313 -0.00001 0.00000 -0.00004 -0.00004 2.03309 A21 2.09325 -0.00002 0.00000 -0.00054 -0.00054 2.09271 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 2.15444 0.00000 0.00000 0.00009 0.00009 2.15453 A26 2.15588 0.00000 0.00000 -0.00010 -0.00010 2.15578 A27 1.97287 0.00000 0.00000 0.00001 0.00001 1.97287 A28 2.24635 -0.00001 0.00000 -0.00147 -0.00147 2.24489 A29 2.07894 0.00051 0.00000 0.00183 0.00183 2.08076 D1 -0.07515 0.00002 0.00000 0.00229 0.00229 -0.07287 D2 3.04758 0.00001 0.00000 0.00319 0.00319 3.05076 D3 3.07229 0.00000 0.00000 0.00155 0.00155 3.07384 D4 -0.08816 0.00000 0.00000 0.00245 0.00245 -0.08571 D5 -0.40662 0.00007 0.00000 -0.00634 -0.00634 -0.41296 D6 3.09335 -0.00009 0.00000 -0.00225 -0.00225 3.09110 D7 2.72924 0.00009 0.00000 -0.00562 -0.00562 2.72362 D8 -0.05398 -0.00008 0.00000 -0.00153 -0.00153 -0.05551 D9 3.12859 0.00001 0.00000 0.00023 0.00023 3.12881 D10 0.00013 0.00001 0.00000 0.00038 0.00038 0.00051 D11 -0.00680 -0.00001 0.00000 -0.00055 -0.00055 -0.00735 D12 -3.13526 0.00000 0.00000 -0.00040 -0.00040 -3.13565 D13 0.53148 -0.00005 0.00000 0.00309 0.00309 0.53457 D14 -2.88277 0.00005 0.00000 0.00108 0.00108 -2.88169 D15 -1.19584 -0.00002 0.00000 0.00153 0.00153 -1.19431 D16 -2.59194 -0.00005 0.00000 0.00222 0.00222 -2.58972 D17 0.27699 0.00005 0.00000 0.00021 0.00021 0.27720 D18 1.96392 -0.00002 0.00000 0.00066 0.00066 1.96458 D19 3.13372 0.00000 0.00000 -0.00037 -0.00037 3.13334 D20 -0.01090 -0.00001 0.00000 -0.00044 -0.00044 -0.01134 D21 -0.02769 -0.00001 0.00000 0.00057 0.00057 -0.02713 D22 3.11087 -0.00001 0.00000 0.00050 0.00050 3.11137 D23 -0.50735 0.00006 0.00000 -0.00457 -0.00457 -0.51191 D24 2.79002 0.00010 0.00000 -0.00239 -0.00239 2.78763 D25 2.91812 -0.00003 0.00000 -0.00253 -0.00253 2.91559 D26 -0.06770 0.00001 0.00000 -0.00035 -0.00035 -0.06805 D27 1.15536 0.00007 0.00000 -0.00406 -0.00406 1.15130 D28 -1.83046 0.00010 0.00000 -0.00188 -0.00188 -1.83234 D29 1.19345 0.00019 0.00000 0.00403 0.00402 1.19747 D30 -0.90197 0.00013 0.00000 0.00445 0.00445 -0.89751 D31 -3.04007 0.00012 0.00000 0.00421 0.00421 -3.03586 D32 0.00365 0.00005 0.00000 0.00044 0.00044 0.00409 D33 -3.00529 0.00007 0.00000 0.00232 0.00232 -3.00296 D34 2.99116 0.00001 0.00000 -0.00180 -0.00181 2.98935 D35 -0.01778 0.00003 0.00000 0.00008 0.00008 -0.01770 D36 0.46414 -0.00009 0.00000 0.00518 0.00518 0.46931 D37 -3.04814 0.00008 0.00000 0.00104 0.00104 -3.04710 D38 -2.81160 -0.00011 0.00000 0.00333 0.00333 -2.80827 D39 -0.04070 0.00006 0.00000 -0.00080 -0.00080 -0.04150 D40 1.85623 0.00025 0.00000 0.00002 0.00002 1.85625 Item Value Threshold Converged? Maximum Force 0.000666 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.011727 0.001800 NO RMS Displacement 0.003114 0.001200 NO Predicted change in Energy= 4.742214D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031504 0.310127 -0.019396 2 6 0 -0.477095 -0.964926 -0.593518 3 6 0 0.390100 -2.153900 -0.369754 4 6 0 1.171340 -2.227655 0.775768 5 6 0 1.621601 -1.019475 1.351578 6 6 0 1.274334 0.192733 0.771523 7 6 0 -0.581053 1.491284 -0.189641 8 6 0 -1.637756 -1.080347 -1.252902 9 1 0 0.188423 -3.039708 -0.974858 10 1 0 1.551372 -3.178431 1.136000 11 1 0 2.341505 -1.053461 2.171927 12 1 0 1.692842 1.122497 1.161672 13 1 0 -0.219518 2.414994 0.235692 14 1 0 -1.994536 -2.010288 -1.672562 15 16 0 2.496895 -0.227830 -1.136400 16 8 0 3.851647 -0.133393 -0.689523 17 8 0 1.748523 -1.424247 -1.553254 18 1 0 -1.491793 1.617112 -0.754983 19 1 0 -2.315377 -0.254179 -1.417872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487968 0.000000 3 C 2.514512 1.488541 0.000000 4 C 2.893415 2.487320 1.388523 0.000000 5 C 2.485120 2.861974 2.401353 1.412087 0.000000 6 C 1.477823 2.504199 2.755190 2.422582 1.387987 7 C 1.341395 2.491364 3.776632 4.222961 3.678444 8 C 2.498276 1.339868 2.458591 3.650047 4.172581 9 H 3.486965 2.212025 1.091550 2.165698 3.398183 10 H 3.976805 3.464897 2.159979 1.085434 2.170829 11 H 3.463723 3.949687 3.388081 2.167320 1.091966 12 H 2.194291 3.485205 3.844110 3.412389 2.151554 13 H 2.135075 3.489670 4.648977 4.876510 4.053455 14 H 3.496014 2.135356 2.721107 4.008034 4.817009 15 S 2.759574 3.111695 2.955685 3.068025 2.753703 16 O 3.903752 4.408931 4.020822 3.703654 3.150293 17 O 2.882521 2.466869 1.943805 2.530404 2.935643 18 H 2.137693 2.778958 4.232075 4.921149 4.591559 19 H 2.789628 2.136353 3.468010 4.567697 4.873943 6 7 8 9 10 6 C 0.000000 7 C 2.460189 0.000000 8 C 3.768196 2.976648 0.000000 9 H 3.831152 4.662462 2.692831 0.000000 10 H 3.402109 5.301962 4.503260 2.516465 0.000000 11 H 2.157079 4.538070 5.250210 4.299209 2.492580 12 H 1.091708 2.670702 4.666430 4.914467 4.303331 13 H 2.730778 1.079285 4.055209 5.602287 5.935740 14 H 4.638142 4.056846 1.080831 2.512331 4.671835 15 S 2.304713 3.650407 4.223233 3.641674 3.842377 16 O 2.980530 4.747450 5.598899 4.684794 4.230373 17 O 2.871248 3.973246 3.416924 2.319088 3.216849 18 H 3.465621 1.079301 2.746910 4.955547 5.986143 19 H 4.228381 2.750105 1.081174 3.771531 5.479531 11 12 13 14 15 11 H 0.000000 12 H 2.485191 0.000000 13 H 4.726312 2.486988 0.000000 14 H 5.873403 5.607493 5.135683 0.000000 15 S 3.413333 2.784065 4.030639 4.861849 0.000000 16 O 3.363770 3.108797 4.891286 6.218276 1.429675 17 O 3.790261 3.722878 4.670469 3.790537 1.471475 18 H 5.512979 3.749681 1.799093 3.775279 4.411227 19 H 5.933975 4.961361 3.775101 1.803253 4.820568 16 17 18 19 16 O 0.000000 17 O 2.614472 0.000000 18 H 5.623247 4.515169 0.000000 19 H 6.211060 4.231155 2.149290 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 -1.052004 0.913793 0.359518 2 6 0 -1.560117 -0.376584 -0.179739 3 6 0 -0.679752 -1.554070 0.053160 4 6 0 0.121487 -1.598412 1.186317 5 6 0 0.571835 -0.375305 1.729626 6 6 0 0.205041 0.822100 1.131134 7 6 0 -1.676799 2.086505 0.175892 8 6 0 -2.730902 -0.514332 -0.816553 9 1 0 -0.884638 -2.453581 -0.530262 10 1 0 0.515199 -2.538691 1.559189 11 1 0 1.305883 -0.387006 2.537974 12 1 0 0.622700 1.762818 1.495050 13 1 0 -1.315454 3.021455 0.576084 14 1 0 -3.087346 -1.455360 -1.211029 15 16 0 1.398188 0.371971 -0.788627 16 8 0 2.759571 0.485880 -0.367162 17 8 0 0.652400 -0.838405 -1.168139 18 1 0 -2.598031 2.193781 -0.376118 19 1 0 -3.417822 0.303085 -0.986575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590828 0.9421309 0.8589136 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 347.7623068942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000606 -0.000496 -0.000280 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) = 0.644067556203E-02 A.U. after 14 cycles NFock= 13 Conv=0.58D-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 -0.000017361 0.000003837 -0.000014138 2 6 0.000014175 -0.000007283 0.000013822 3 6 -0.000012911 -0.000000170 -0.000005930 4 6 -0.000006192 0.000012186 0.000007190 5 6 0.000003704 -0.000061958 0.000031870 6 6 0.000023694 0.000044490 -0.000007520 7 6 0.000001768 -0.000002790 -0.000000690 8 6 0.000000317 0.000000912 -0.000002333 9 1 0.000006716 0.000009110 -0.000002762 10 1 0.000004349 -0.000000804 -0.000002416 11 1 0.000001014 -0.000001725 0.000000657 12 1 -0.000007021 0.000009734 0.000014691 13 1 0.000000137 0.000000554 0.000000058 14 1 -0.000000058 -0.000000053 -0.000000216 15 16 0.000000483 0.000019730 -0.000064353 16 8 -0.000006501 0.000000288 0.000025923 17 8 -0.000006033 -0.000026091 0.000006909 18 1 -0.000000268 0.000000108 -0.000000504 19 1 -0.000000012 -0.000000077 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064353 RMS 0.000016448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055657 RMS 0.000015683 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 --- -0.06033 0.00190 0.00863 0.01075 0.01317 Eigenvalues --- 0.01699 0.01839 0.01937 0.01966 0.02089 Eigenvalues --- 0.02431 0.02863 0.04179 0.04415 0.04583 Eigenvalues --- 0.04875 0.06850 0.07835 0.08527 0.08534 Eigenvalues --- 0.08643 0.10176 0.10486 0.10687 0.10801 Eigenvalues --- 0.10938 0.13844 0.14127 0.14842 0.15604 Eigenvalues --- 0.17900 0.19192 0.25992 0.26308 0.26850 Eigenvalues --- 0.26935 0.27225 0.27920 0.27944 0.28097 Eigenvalues --- 0.29496 0.36921 0.37850 0.39023 0.45767 Eigenvalues --- 0.49688 0.56878 0.60017 0.72000 0.75591 Eigenvalues --- 0.77052 Eigenvectors required to have negative eigenvalues: R8 D36 D5 R19 D23 1 -0.77560 0.19684 -0.18897 0.18535 -0.17579 D13 D38 D7 D24 R9 1 0.16764 0.16491 -0.15669 -0.14496 -0.14368 RFO step: Lambda0=1.785832003D-10 Lambda=-1.59693767D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034468 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81185 0.00002 0.00000 0.00000 0.00000 2.81185 R2 2.79268 0.00003 0.00000 0.00002 0.00002 2.79270 R3 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R4 2.81294 -0.00001 0.00000 -0.00002 -0.00002 2.81291 R5 2.53198 0.00000 0.00000 0.00000 0.00000 2.53199 R6 2.62393 0.00001 0.00000 -0.00002 -0.00002 2.62391 R7 2.06273 -0.00001 0.00000 -0.00002 -0.00002 2.06271 R8 3.67326 0.00001 0.00000 -0.00019 -0.00019 3.67307 R9 2.66846 -0.00001 0.00000 0.00001 0.00001 2.66846 R10 2.05117 0.00000 0.00000 0.00001 0.00001 2.05119 R11 2.62292 0.00005 0.00000 0.00004 0.00004 2.62295 R12 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R13 2.06303 0.00001 0.00000 0.00001 0.00001 2.06303 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 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.70169 0.00000 0.00000 0.00000 0.00000 2.70169 R19 2.78068 0.00000 0.00000 -0.00001 -0.00001 2.78067 A1 2.01074 0.00001 0.00000 0.00000 0.00000 2.01073 A2 2.15255 0.00000 0.00000 -0.00001 -0.00001 2.15254 A3 2.11989 0.00000 0.00000 0.00001 0.00001 2.11990 A4 2.01233 0.00001 0.00000 0.00004 0.00004 2.01237 A5 2.16493 0.00000 0.00000 -0.00002 -0.00002 2.16491 A6 2.10579 0.00000 0.00000 -0.00002 -0.00002 2.10577 A7 2.08774 -0.00001 0.00000 -0.00008 -0.00008 2.08766 A8 2.04567 0.00002 0.00000 0.00004 0.00004 2.04571 A9 1.58658 -0.00001 0.00000 0.00017 0.00017 1.58675 A10 2.11553 -0.00001 0.00000 0.00005 0.00005 2.11558 A11 1.70020 0.00005 0.00000 0.00013 0.00013 1.70033 A12 1.66716 -0.00003 0.00000 -0.00037 -0.00037 1.66679 A13 2.06050 0.00003 0.00000 0.00003 0.00003 2.06053 A14 2.11451 -0.00001 0.00000 -0.00002 -0.00002 2.11449 A15 2.09727 -0.00001 0.00000 -0.00003 -0.00003 2.09724 A16 2.09100 -0.00001 0.00000 0.00002 0.00002 2.09101 A17 2.08281 0.00000 0.00000 -0.00001 -0.00001 2.08279 A18 2.10144 0.00001 0.00000 -0.00001 -0.00001 2.10143 A19 2.09838 -0.00002 0.00000 -0.00002 -0.00002 2.09837 A20 2.03309 0.00001 0.00000 0.00001 0.00001 2.03310 A21 2.09271 0.00001 0.00000 0.00001 0.00001 2.09272 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 2.24489 0.00001 0.00000 0.00003 0.00003 2.24492 A29 2.08076 0.00004 0.00000 0.00005 0.00005 2.08081 D1 -0.07287 -0.00001 0.00000 -0.00028 -0.00028 -0.07315 D2 3.05076 -0.00001 0.00000 -0.00026 -0.00026 3.05050 D3 3.07384 0.00000 0.00000 -0.00025 -0.00025 3.07359 D4 -0.08571 -0.00001 0.00000 -0.00023 -0.00023 -0.08595 D5 -0.41296 0.00001 0.00000 0.00024 0.00024 -0.41272 D6 3.09110 0.00001 0.00000 0.00025 0.00025 3.09135 D7 2.72362 0.00000 0.00000 0.00022 0.00022 2.72384 D8 -0.05551 0.00000 0.00000 0.00022 0.00022 -0.05529 D9 3.12881 0.00000 0.00000 -0.00003 -0.00003 3.12878 D10 0.00051 0.00000 0.00000 -0.00004 -0.00004 0.00047 D11 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D12 -3.13565 0.00000 0.00000 -0.00001 -0.00001 -3.13566 D13 0.53457 0.00000 0.00000 0.00020 0.00020 0.53476 D14 -2.88169 0.00000 0.00000 0.00028 0.00028 -2.88141 D15 -1.19431 -0.00004 0.00000 -0.00004 -0.00004 -1.19436 D16 -2.58972 0.00001 0.00000 0.00018 0.00018 -2.58955 D17 0.27720 0.00000 0.00000 0.00026 0.00026 0.27747 D18 1.96458 -0.00004 0.00000 -0.00006 -0.00006 1.96452 D19 3.13334 0.00000 0.00000 -0.00001 -0.00001 3.13333 D20 -0.01134 0.00000 0.00000 -0.00004 -0.00004 -0.01139 D21 -0.02713 0.00000 0.00000 0.00001 0.00001 -0.02712 D22 3.11137 0.00000 0.00000 -0.00002 -0.00002 3.11135 D23 -0.51191 0.00000 0.00000 -0.00005 -0.00005 -0.51196 D24 2.78763 0.00000 0.00000 0.00011 0.00011 2.78774 D25 2.91559 0.00000 0.00000 -0.00013 -0.00013 2.91546 D26 -0.06805 0.00000 0.00000 0.00003 0.00003 -0.06802 D27 1.15130 0.00001 0.00000 0.00022 0.00022 1.15152 D28 -1.83234 0.00001 0.00000 0.00037 0.00037 -1.83197 D29 1.19747 -0.00004 0.00000 -0.00078 -0.00078 1.19669 D30 -0.89751 -0.00003 0.00000 -0.00074 -0.00074 -0.89825 D31 -3.03586 -0.00003 0.00000 -0.00074 -0.00074 -3.03660 D32 0.00409 -0.00001 0.00000 0.00001 0.00001 0.00410 D33 -3.00296 -0.00001 0.00000 0.00006 0.00006 -3.00290 D34 2.98935 0.00000 0.00000 -0.00015 -0.00015 2.98921 D35 -0.01770 0.00000 0.00000 -0.00009 -0.00009 -0.01779 D36 0.46931 0.00000 0.00000 -0.00010 -0.00010 0.46921 D37 -3.04710 -0.00001 0.00000 -0.00010 -0.00010 -3.04720 D38 -2.80827 0.00000 0.00000 -0.00016 -0.00016 -2.80843 D39 -0.04150 -0.00001 0.00000 -0.00016 -0.00016 -0.04166 D40 1.85625 -0.00006 0.00000 -0.00065 -0.00065 1.85560 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001396 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-7.975760D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.488 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4778 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3414 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3399 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3885 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0915 -DE/DX = 0.0 ! ! R8 R(3,17) 1.9438 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4121 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0854 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,11) 1.092 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0917 -DE/DX = 0.0 ! ! R14 R(7,13) 1.0793 -DE/DX = 0.0 ! ! R15 R(7,18) 1.0793 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0808 -DE/DX = 0.0 ! ! R17 R(8,19) 1.0812 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4297 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.2067 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.3319 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.4607 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.2979 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.0413 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.6527 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6188 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.2083 -DE/DX = 0.0 ! ! A9 A(2,3,17) 90.9041 -DE/DX = 0.0 ! ! A10 A(4,3,9) 121.2107 -DE/DX = 0.0 ! ! A11 A(4,3,17) 97.4142 -DE/DX = 0.0 ! ! A12 A(9,3,17) 95.5215 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.0581 -DE/DX = 0.0 ! ! A14 A(3,4,10) 121.1524 -DE/DX = 0.0 ! ! A15 A(5,4,10) 120.1644 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8052 -DE/DX = 0.0 ! ! A17 A(4,5,11) 119.336 -DE/DX = 0.0 ! ! A18 A(6,5,11) 120.4036 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.2285 -DE/DX = 0.0 ! ! A20 A(1,6,12) 116.4877 -DE/DX = 0.0 ! ! A21 A(5,6,12) 119.9034 -DE/DX = 0.0 ! ! A22 A(1,7,13) 123.4103 -DE/DX = 0.0 ! ! A23 A(1,7,18) 123.6744 -DE/DX = 0.0 ! ! A24 A(13,7,18) 112.9114 -DE/DX = 0.0 ! ! A25 A(2,8,14) 123.4456 -DE/DX = 0.0 ! ! A26 A(2,8,19) 123.517 -DE/DX = 0.0 ! ! A27 A(14,8,19) 113.0373 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.6227 -DE/DX = 0.0 ! ! A29 A(3,17,15) 119.2189 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -4.175 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 174.7959 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.1183 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -4.9109 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -23.6609 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.107 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 156.0519 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -3.1803 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 179.2678 -DE/DX = 0.0 ! ! D10 D(2,1,7,18) 0.0291 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) -0.4211 -DE/DX = 0.0 ! ! D12 D(6,1,7,18) -179.6598 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 30.6285 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) -165.1087 -DE/DX = 0.0 ! ! D15 D(1,2,3,17) -68.4291 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) -148.3802 -DE/DX = 0.0 ! ! D17 D(8,2,3,9) 15.8826 -DE/DX = 0.0 ! ! D18 D(8,2,3,17) 112.5622 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) 179.5273 -DE/DX = 0.0 ! ! D20 D(1,2,8,19) -0.6499 -DE/DX = 0.0 ! ! D21 D(3,2,8,14) -1.5543 -DE/DX = 0.0 ! ! D22 D(3,2,8,19) 178.2685 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -29.3304 -DE/DX = 0.0 ! ! D24 D(2,3,4,10) 159.7195 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 167.0512 -DE/DX = 0.0 ! ! D26 D(9,3,4,10) -3.8989 -DE/DX = 0.0 ! ! D27 D(17,3,4,5) 65.9646 -DE/DX = 0.0 ! ! D28 D(17,3,4,10) -104.9855 -DE/DX = 0.0 ! ! D29 D(2,3,17,15) 68.6101 -DE/DX = 0.0 ! ! D30 D(4,3,17,15) -51.4237 -DE/DX = 0.0 ! ! D31 D(9,3,17,15) -173.9421 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) 0.2345 -DE/DX = 0.0 ! ! D33 D(3,4,5,11) -172.0571 -DE/DX = 0.0 ! ! D34 D(10,4,5,6) 171.2774 -DE/DX = 0.0 ! ! D35 D(10,4,5,11) -1.0142 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 26.8896 -DE/DX = 0.0 ! ! D37 D(4,5,6,12) -174.5859 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) -160.9023 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) -2.3777 -DE/DX = 0.0 ! ! D40 D(16,15,17,3) 106.3555 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031504 0.310127 -0.019396 2 6 0 -0.477095 -0.964926 -0.593518 3 6 0 0.390100 -2.153900 -0.369754 4 6 0 1.171340 -2.227655 0.775768 5 6 0 1.621601 -1.019475 1.351578 6 6 0 1.274334 0.192733 0.771523 7 6 0 -0.581053 1.491284 -0.189641 8 6 0 -1.637756 -1.080347 -1.252902 9 1 0 0.188423 -3.039708 -0.974858 10 1 0 1.551372 -3.178431 1.136000 11 1 0 2.341505 -1.053461 2.171927 12 1 0 1.692842 1.122497 1.161672 13 1 0 -0.219518 2.414994 0.235692 14 1 0 -1.994536 -2.010288 -1.672562 15 16 0 2.496895 -0.227830 -1.136400 16 8 0 3.851647 -0.133393 -0.689523 17 8 0 1.748523 -1.424247 -1.553254 18 1 0 -1.491793 1.617112 -0.754983 19 1 0 -2.315377 -0.254179 -1.417872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487968 0.000000 3 C 2.514512 1.488541 0.000000 4 C 2.893415 2.487320 1.388523 0.000000 5 C 2.485120 2.861974 2.401353 1.412087 0.000000 6 C 1.477823 2.504199 2.755190 2.422582 1.387987 7 C 1.341395 2.491364 3.776632 4.222961 3.678444 8 C 2.498276 1.339868 2.458591 3.650047 4.172581 9 H 3.486965 2.212025 1.091550 2.165698 3.398183 10 H 3.976805 3.464897 2.159979 1.085434 2.170829 11 H 3.463723 3.949687 3.388081 2.167320 1.091966 12 H 2.194291 3.485205 3.844110 3.412389 2.151554 13 H 2.135075 3.489670 4.648977 4.876510 4.053455 14 H 3.496014 2.135356 2.721107 4.008034 4.817009 15 S 2.759574 3.111695 2.955685 3.068025 2.753703 16 O 3.903752 4.408931 4.020822 3.703654 3.150293 17 O 2.882521 2.466869 1.943805 2.530404 2.935643 18 H 2.137693 2.778958 4.232075 4.921149 4.591559 19 H 2.789628 2.136353 3.468010 4.567697 4.873943 6 7 8 9 10 6 C 0.000000 7 C 2.460189 0.000000 8 C 3.768196 2.976648 0.000000 9 H 3.831152 4.662462 2.692831 0.000000 10 H 3.402109 5.301962 4.503260 2.516465 0.000000 11 H 2.157079 4.538070 5.250210 4.299209 2.492580 12 H 1.091708 2.670702 4.666430 4.914467 4.303331 13 H 2.730778 1.079285 4.055209 5.602287 5.935740 14 H 4.638142 4.056846 1.080831 2.512331 4.671835 15 S 2.304713 3.650407 4.223233 3.641674 3.842377 16 O 2.980530 4.747450 5.598899 4.684794 4.230373 17 O 2.871248 3.973246 3.416924 2.319088 3.216849 18 H 3.465621 1.079301 2.746910 4.955547 5.986143 19 H 4.228381 2.750105 1.081174 3.771531 5.479531 11 12 13 14 15 11 H 0.000000 12 H 2.485191 0.000000 13 H 4.726312 2.486988 0.000000 14 H 5.873403 5.607493 5.135683 0.000000 15 S 3.413333 2.784065 4.030639 4.861849 0.000000 16 O 3.363770 3.108797 4.891286 6.218276 1.429675 17 O 3.790261 3.722878 4.670469 3.790537 1.471475 18 H 5.512979 3.749681 1.799093 3.775279 4.411227 19 H 5.933975 4.961361 3.775101 1.803253 4.820568 16 17 18 19 16 O 0.000000 17 O 2.614472 0.000000 18 H 5.623247 4.515169 0.000000 19 H 6.211060 4.231155 2.149290 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 -1.052004 0.913793 0.359518 2 6 0 -1.560117 -0.376584 -0.179739 3 6 0 -0.679752 -1.554070 0.053160 4 6 0 0.121487 -1.598412 1.186317 5 6 0 0.571835 -0.375305 1.729626 6 6 0 0.205041 0.822100 1.131134 7 6 0 -1.676799 2.086505 0.175892 8 6 0 -2.730902 -0.514332 -0.816553 9 1 0 -0.884638 -2.453581 -0.530262 10 1 0 0.515199 -2.538691 1.559189 11 1 0 1.305883 -0.387006 2.537974 12 1 0 0.622700 1.762818 1.495050 13 1 0 -1.315454 3.021455 0.576084 14 1 0 -3.087346 -1.455360 -1.211029 15 16 0 1.398188 0.371971 -0.788627 16 8 0 2.759571 0.485880 -0.367162 17 8 0 0.652400 -0.838405 -1.168139 18 1 0 -2.598031 2.193781 -0.376118 19 1 0 -3.417822 0.303085 -0.986575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590828 0.9421309 0.8589136 ********************************************************************** 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 -1.10938 -1.07008 -1.01844 -0.99500 Alpha occ. eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74984 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52824 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45720 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01501 0.01498 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13464 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 0.21939 Alpha virt. eigenvalues -- 0.22191 0.22622 0.23367 0.26998 0.28011 Alpha virt. eigenvalues -- 0.28580 0.29140 0.32247 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17074 -1.10938 -1.07008 -1.01844 -0.99500 1 1 C 1S 0.09591 -0.31219 -0.20570 -0.29256 -0.33511 2 1PX 0.03573 -0.02287 0.00694 0.14016 -0.05898 3 1PY -0.02633 0.06632 0.01797 -0.06302 -0.17933 4 1PZ 0.00355 -0.00083 -0.00965 0.08624 -0.06565 5 2 C 1S 0.07717 -0.33114 -0.20274 -0.31866 0.28880 6 1PX 0.03659 -0.05968 0.00520 0.13756 -0.07025 7 1PY 0.00484 -0.00402 -0.01204 -0.08993 -0.19272 8 1PZ 0.01454 -0.03320 -0.02213 0.06773 -0.07191 9 3 C 1S 0.08926 -0.31014 -0.14155 0.10922 0.37116 10 1PX 0.02674 -0.01370 0.03190 0.12448 -0.05108 11 1PY 0.03928 -0.09045 -0.02805 -0.04167 0.01023 12 1PZ 0.01722 -0.04569 -0.04840 0.11696 -0.00379 13 4 C 1S 0.10125 -0.27312 -0.14399 0.35304 0.16305 14 1PX 0.00171 0.03621 0.02180 0.02677 -0.07560 15 1PY 0.04799 -0.09256 -0.04754 0.08848 -0.04915 16 1PZ -0.02356 0.05760 0.00838 0.00738 -0.09754 17 5 C 1S 0.13053 -0.26553 -0.16746 0.38709 -0.13395 18 1PX -0.01133 0.06621 0.03451 -0.02424 0.00240 19 1PY 0.01379 0.00093 -0.01110 -0.04450 -0.13038 20 1PZ -0.05636 0.08341 0.03586 -0.05443 0.00744 21 6 C 1S 0.14408 -0.26351 -0.17425 0.14111 -0.34804 22 1PX 0.01459 0.06248 0.03114 0.09309 0.05649 23 1PY -0.04765 0.08564 0.03549 -0.13500 -0.03353 24 1PZ -0.03495 0.02211 -0.00343 0.08533 0.01380 25 7 C 1S 0.02724 -0.13590 -0.11835 -0.31356 -0.33670 26 1PX 0.01406 -0.03617 -0.02341 -0.02109 -0.08535 27 1PY -0.01845 0.07560 0.05402 0.10386 0.07287 28 1PZ 0.00299 -0.00850 -0.00912 0.00721 -0.03917 29 8 C 1S 0.01831 -0.14979 -0.12290 -0.34723 0.30605 30 1PX 0.01550 -0.07820 -0.04868 -0.08866 0.09072 31 1PY 0.00215 -0.00973 -0.00985 -0.04356 -0.04503 32 1PZ 0.00751 -0.04282 -0.03231 -0.05186 0.03914 33 9 H 1S 0.02157 -0.09742 -0.04473 0.02222 0.17207 34 10 H 1S 0.02616 -0.07595 -0.04269 0.13011 0.06590 35 11 H 1S 0.03845 -0.07349 -0.05425 0.14774 -0.05678 36 12 H 1S 0.04681 -0.07393 -0.06400 0.03670 -0.16197 37 13 H 1S 0.00969 -0.04320 -0.04043 -0.10476 -0.14794 38 14 H 1S 0.00530 -0.04990 -0.04145 -0.11962 0.14039 39 15 S 1S 0.60944 0.10623 0.10001 -0.04457 -0.02021 40 1PX 0.12712 0.26913 -0.26949 -0.00180 0.05261 41 1PY -0.16400 0.07759 -0.24155 0.01689 -0.02021 42 1PZ 0.06204 0.02611 -0.14680 0.04504 -0.02514 43 1D 0 -0.04560 -0.01302 -0.01204 0.00825 -0.00666 44 1D+1 0.04292 0.02578 -0.00201 -0.00745 0.00661 45 1D-1 0.02213 -0.00053 0.02334 -0.00652 -0.00421 46 1D+2 0.03783 0.04199 -0.05625 -0.00152 0.00712 47 1D-2 0.05140 -0.00479 0.04215 -0.00734 0.00320 48 16 O 1S 0.46265 0.40693 -0.38589 -0.02777 0.07627 49 1PX -0.25084 -0.14060 0.09904 0.01003 -0.00909 50 1PY -0.04843 -0.00706 -0.02097 0.00250 -0.00684 51 1PZ -0.07098 -0.05435 0.01861 0.01521 -0.01368 52 17 O 1S 0.38060 -0.21626 0.61728 -0.07591 0.03557 53 1PX 0.12134 0.03939 0.10599 -0.01916 -0.03749 54 1PY 0.16577 -0.03559 0.17020 -0.03688 -0.03339 55 1PZ 0.08656 -0.05816 0.03302 0.02402 0.02382 56 18 H 1S 0.00721 -0.04804 -0.04422 -0.14005 -0.10425 57 19 H 1S 0.00557 -0.05132 -0.04642 -0.15121 0.08966 6 7 8 9 10 O O O O O Eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74984 -0.71957 1 1 C 1S -0.13671 -0.13257 -0.22266 -0.01141 -0.20526 2 1PX 0.08552 -0.19026 0.12505 0.08281 -0.15208 3 1PY -0.14357 0.18818 0.25559 0.04203 -0.01525 4 1PZ 0.03763 -0.06496 0.12039 0.01185 -0.10743 5 2 C 1S 0.11437 -0.15249 -0.23523 -0.09433 0.19072 6 1PX -0.19107 -0.21739 -0.07345 -0.05182 0.08652 7 1PY 0.01443 0.05180 -0.27502 -0.00459 -0.16354 8 1PZ -0.09954 -0.09089 -0.11059 -0.01133 -0.00697 9 3 C 1S -0.33714 -0.19089 0.25705 0.01041 0.12449 10 1PX -0.09982 0.10035 -0.00879 0.02742 -0.19027 11 1PY 0.07609 -0.08584 -0.18255 -0.07803 0.11415 12 1PZ -0.08860 0.09585 -0.09853 0.12720 -0.14077 13 4 C 1S -0.25413 0.31609 -0.10309 0.12730 -0.23285 14 1PX 0.10196 0.13686 -0.08784 -0.03473 -0.00722 15 1PY 0.12112 0.02048 -0.09798 -0.09383 0.15078 16 1PZ 0.15127 0.15806 -0.14989 -0.04451 0.01530 17 5 C 1S 0.29089 0.27489 -0.05406 -0.15733 0.20188 18 1PX 0.03889 0.05564 0.02951 -0.02267 0.10866 19 1PY 0.18133 -0.22782 0.22435 -0.04603 0.08967 20 1PZ 0.02148 0.06795 -0.00063 -0.07960 0.08432 21 6 C 1S 0.27440 -0.24967 0.27633 0.03104 -0.13715 22 1PX 0.11089 0.08295 0.11757 0.00699 0.19291 23 1PY -0.09730 -0.06292 0.14274 0.07553 -0.14518 24 1PZ 0.10493 0.08886 0.10131 -0.12690 0.12190 25 7 C 1S -0.31830 0.32229 0.18890 -0.03294 0.23910 26 1PX -0.02456 -0.07424 0.01264 0.03135 -0.14372 27 1PY 0.02427 0.04528 0.17900 0.01039 0.16589 28 1PZ -0.00798 -0.03195 0.03869 0.00524 -0.06508 29 8 C 1S 0.36804 0.26029 0.17634 0.10768 -0.22135 30 1PX 0.01918 -0.08248 -0.11022 -0.07717 0.20029 31 1PY 0.00185 0.03997 -0.12434 -0.01251 -0.03568 32 1PZ 0.01034 -0.03102 -0.08884 -0.03638 0.08851 33 9 H 1S -0.14883 -0.08236 0.24119 -0.00374 0.06486 34 10 H 1S -0.12292 0.19086 -0.04564 0.08864 -0.18385 35 11 H 1S 0.15097 0.17477 -0.01388 -0.11612 0.17396 36 12 H 1S 0.11844 -0.10620 0.24489 0.03012 -0.06852 37 13 H 1S -0.14103 0.15067 0.19038 -0.00369 0.15953 38 14 H 1S 0.16220 0.12233 0.18651 0.08041 -0.14876 39 15 S 1S 0.03622 -0.02966 -0.05015 0.48304 0.18347 40 1PX -0.03574 0.03715 0.00148 -0.07598 -0.00605 41 1PY 0.00530 -0.05086 0.02055 0.04414 0.00632 42 1PZ 0.02399 -0.05016 0.04851 0.00859 -0.00179 43 1D 0 0.00807 -0.00296 0.00464 0.00743 0.00293 44 1D+1 -0.00347 0.00693 -0.00345 -0.00858 0.00189 45 1D-1 0.00463 0.00404 -0.00195 0.00153 -0.00405 46 1D+2 -0.00692 -0.00903 -0.00032 -0.01231 0.00126 47 1D-2 -0.00058 0.00461 -0.00454 -0.00297 0.00176 48 16 O 1S -0.07646 0.00479 0.03266 -0.46371 -0.18806 49 1PX -0.00414 0.01109 0.01138 -0.22392 -0.10932 50 1PY 0.00241 -0.01338 0.00990 -0.00800 -0.01129 51 1PZ 0.01258 -0.01123 0.02391 -0.05695 -0.02898 52 17 O 1S -0.03828 0.04950 0.10076 -0.46687 -0.17064 53 1PX 0.03846 0.07467 -0.06036 0.15658 0.00901 54 1PY 0.04798 0.00619 -0.09027 0.24143 0.09265 55 1PZ -0.03248 -0.03576 0.01855 0.06530 0.03346 56 18 H 1S -0.12580 0.20262 0.08859 -0.02820 0.20767 57 19 H 1S 0.15699 0.17644 0.08393 0.07621 -0.19596 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 -0.09972 0.02624 -0.20391 -0.05261 0.00965 2 1PX 0.05172 -0.22613 0.00393 0.13459 0.01243 3 1PY -0.13607 -0.09894 -0.15461 -0.00271 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44 1D+1 0.00501 0.01031 0.00524 -0.00599 0.02158 45 1D-1 0.02484 0.00603 0.03024 0.00416 0.00904 46 1D+2 0.04148 0.01003 0.01767 0.00298 0.00736 47 1D-2 0.03844 0.02296 0.06939 0.02537 0.04158 48 16 O 1S 0.02666 -0.03036 0.11468 0.05548 -0.00252 49 1PX 0.02003 -0.06192 0.13242 0.08935 -0.07637 50 1PY 0.26608 0.11150 0.40073 0.11183 0.21148 51 1PZ -0.18388 -0.03836 -0.05300 -0.04797 0.08940 52 17 O 1S 0.06358 0.05250 0.02831 -0.03300 0.05502 53 1PX -0.22423 -0.07807 -0.23834 -0.07242 -0.09811 54 1PY 0.13561 0.00707 0.23936 0.11099 0.02672 55 1PZ -0.27240 -0.00749 -0.20853 0.00302 -0.00483 56 18 H 1S 0.18195 -0.07465 0.01980 -0.23975 -0.20812 57 19 H 1S 0.18072 0.04708 -0.13344 0.25350 -0.13947 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45720 -0.44429 -0.43760 -0.42662 1 1 C 1S -0.00350 -0.06104 -0.02321 0.01050 -0.01262 2 1PX -0.05328 -0.22187 -0.00694 -0.30705 0.14583 3 1PY 0.01723 0.13855 0.11407 -0.20484 0.14901 4 1PZ 0.22582 -0.05532 0.34592 0.08184 -0.10393 5 2 C 1S 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0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.839670 Mulliken charges: 1 1 C 0.099424 2 C -0.008028 3 C 0.122815 4 C -0.353722 5 C 0.003011 6 C -0.349582 7 C -0.400733 8 C -0.327612 9 H 0.145129 10 H 0.172578 11 H 0.146574 12 H 0.171399 13 H 0.161322 14 H 0.158196 15 S 1.189860 16 O -0.628704 17 O -0.624159 18 H 0.161900 19 H 0.160330 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099424 2 C -0.008028 3 C 0.267944 4 C -0.181144 5 C 0.149585 6 C -0.178183 7 C -0.077510 8 C -0.009085 15 S 1.189860 16 O -0.628704 17 O -0.624159 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4731 Y= 0.3404 Z= 0.0838 Tot= 2.4978 N-N= 3.477623068942D+02 E-N=-6.237519536441D+02 KE=-3.449016130483D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170736 -0.928045 2 O -1.109377 -1.039649 3 O -1.070084 -0.910562 4 O -1.018439 -1.022800 5 O -0.994999 -1.003385 6 O -0.902410 -0.909160 7 O -0.850862 -0.862409 8 O -0.774925 -0.775805 9 O -0.749835 -0.639441 10 O -0.719568 -0.713595 11 O -0.636363 -0.628321 12 O -0.612130 -0.580055 13 O -0.603503 -0.608353 14 O -0.586170 -0.493913 15 O -0.547631 -0.401849 16 O -0.543871 -0.468387 17 O -0.528235 -0.520689 18 O -0.521182 -0.435104 19 O -0.514940 -0.520537 20 O -0.494125 -0.478170 21 O -0.473591 -0.384964 22 O -0.457195 -0.441314 23 O -0.444289 -0.383717 24 O -0.437600 -0.394206 25 O -0.426618 -0.333428 26 O -0.405901 -0.387224 27 O -0.375555 -0.363650 28 O -0.350528 -0.278941 29 O -0.314148 -0.337408 30 V -0.032865 -0.297191 31 V -0.015012 -0.161479 32 V 0.014978 -0.156367 33 V 0.024352 -0.268724 34 V 0.047546 -0.207637 35 V 0.079109 -0.202505 36 V 0.097069 -0.079935 37 V 0.130777 -0.220408 38 V 0.134645 -0.223521 39 V 0.148239 -0.239215 40 V 0.163229 -0.183424 41 V 0.169328 -0.213321 42 V 0.184616 -0.243097 43 V 0.193205 -0.210287 44 V 0.202716 -0.185517 45 V 0.207491 -0.241324 46 V 0.209038 -0.240921 47 V 0.211127 -0.227798 48 V 0.215960 -0.239365 49 V 0.219393 -0.240672 50 V 0.221907 -0.234906 51 V 0.226223 -0.247094 52 V 0.233672 -0.249043 53 V 0.269982 -0.070484 54 V 0.280109 -0.125985 55 V 0.285796 -0.105895 56 V 0.291404 -0.109241 57 V 0.322469 -0.042691 Total kinetic energy from orbitals=-3.449016130483D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FTS|RPM6|ZDO|C8H8O2S1|EM2815|13-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,0.0315035828, 0.3101270484,-0.0193962036|C,-0.4770945788,-0.9649264695,-0.5935179004 |C,0.3901001067,-2.1539000144,-0.3697540698|C,1.1713402682,-2.22765450 75,0.7757676048|C,1.6216006644,-1.0194751921,1.351578226|C,1.274333647 8,0.1927333573,0.7715227919|C,-0.58105264,1.491284348,-0.1896412149|C, -1.6377562567,-1.08034668,-1.2529023309|H,0.1884234014,-3.0397079475,- 0.974858319|H,1.5513718274,-3.1784313512,1.1359998342|H,2.3415052065,- 1.0534613541,2.1719270363|H,1.6928423204,1.1224967727,1.1616716318|H,- 0.2195176004,2.4149940318,0.2356919159|H,-1.9945358712,-2.0102877695,- 1.6725617488|S,2.4968947701,-0.2278303943,-1.1364004578|O,3.8516470887 ,-0.1333930581,-0.6895231158|O,1.7485234089,-1.4242465278,-1.553253608 5|H,-1.4917928486,1.6171123786,-0.7549828673|H,-2.3153768176,-0.254179 3608,-1.417872204||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064407|RMS D=5.783e-009|RMSF=1.645e-005|Dipole=-0.9723639,0.1410021,0.0191072|PG= C01 [X(C8H8O2S1)]||@ A MAN THINKING OR WORKING IS ALWAYS ALONE, LET HIM BE WHERE HE WILL. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 14:54:26 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring TS PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0315035828,0.3101270484,-0.0193962036 C,0,-0.4770945788,-0.9649264695,-0.5935179004 C,0,0.3901001067,-2.1539000144,-0.3697540698 C,0,1.1713402682,-2.2276545075,0.7757676048 C,0,1.6216006644,-1.0194751921,1.351578226 C,0,1.2743336478,0.1927333573,0.7715227919 C,0,-0.58105264,1.491284348,-0.1896412149 C,0,-1.6377562567,-1.08034668,-1.2529023309 H,0,0.1884234014,-3.0397079475,-0.974858319 H,0,1.5513718274,-3.1784313512,1.1359998342 H,0,2.3415052065,-1.0534613541,2.1719270363 H,0,1.6928423204,1.1224967727,1.1616716318 H,0,-0.2195176004,2.4149940318,0.2356919159 H,0,-1.9945358712,-2.0102877695,-1.6725617488 S,0,2.4968947701,-0.2278303943,-1.1364004578 O,0,3.8516470887,-0.1333930581,-0.6895231158 O,0,1.7485234089,-1.4242465278,-1.5532536085 H,0,-1.4917928486,1.6171123786,-0.7549828673 H,0,-2.3153768176,-0.2541793608,-1.417872204 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.488 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4778 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3414 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4885 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3399 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3885 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0915 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.9438 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4121 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.388 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.092 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.0917 calculate D2E/DX2 analytically ! ! R14 R(7,13) 1.0793 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0793 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(8,19) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4297 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.2067 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 123.3319 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.4607 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.2979 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 124.0413 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.6527 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.6188 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.2083 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 90.9041 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 121.2107 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 97.4142 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 95.5215 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.0581 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 121.1524 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 120.1644 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.8052 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 119.336 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 120.4036 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.2285 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 116.4877 calculate D2E/DX2 analytically ! ! A21 A(5,6,12) 119.9034 calculate D2E/DX2 analytically ! ! A22 A(1,7,13) 123.4103 calculate D2E/DX2 analytically ! ! A23 A(1,7,18) 123.6744 calculate D2E/DX2 analytically ! ! A24 A(13,7,18) 112.9114 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 123.4456 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 123.517 calculate D2E/DX2 analytically ! ! A27 A(14,8,19) 113.0373 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.6227 calculate D2E/DX2 analytically ! ! A29 A(3,17,15) 119.2189 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -4.175 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 174.7959 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.1183 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -4.9109 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -23.6609 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 177.107 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 156.0519 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -3.1803 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 179.2678 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,18) 0.0291 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,13) -0.4211 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,18) -179.6598 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 30.6285 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) -165.1087 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,17) -68.4291 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,4) -148.3802 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,9) 15.8826 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,17) 112.5622 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) 179.5273 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,19) -0.6499 calculate D2E/DX2 analytically ! ! D21 D(3,2,8,14) -1.5543 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,19) 178.2685 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -29.3304 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,10) 159.7195 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) 167.0512 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,10) -3.8989 calculate D2E/DX2 analytically ! ! D27 D(17,3,4,5) 65.9646 calculate D2E/DX2 analytically ! ! D28 D(17,3,4,10) -104.9855 calculate D2E/DX2 analytically ! ! D29 D(2,3,17,15) 68.6101 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,15) -51.4237 calculate D2E/DX2 analytically ! ! D31 D(9,3,17,15) -173.9421 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) 0.2345 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,11) -172.0571 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,6) 171.2774 calculate D2E/DX2 analytically ! ! D35 D(10,4,5,11) -1.0142 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 26.8896 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,12) -174.5859 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,1) -160.9023 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,12) -2.3777 calculate D2E/DX2 analytically ! ! D40 D(16,15,17,3) 106.3555 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 0.031504 0.310127 -0.019396 2 6 0 -0.477095 -0.964926 -0.593518 3 6 0 0.390100 -2.153900 -0.369754 4 6 0 1.171340 -2.227655 0.775768 5 6 0 1.621601 -1.019475 1.351578 6 6 0 1.274334 0.192733 0.771523 7 6 0 -0.581053 1.491284 -0.189641 8 6 0 -1.637756 -1.080347 -1.252902 9 1 0 0.188423 -3.039708 -0.974858 10 1 0 1.551372 -3.178431 1.136000 11 1 0 2.341505 -1.053461 2.171927 12 1 0 1.692842 1.122497 1.161672 13 1 0 -0.219518 2.414994 0.235692 14 1 0 -1.994536 -2.010288 -1.672562 15 16 0 2.496895 -0.227830 -1.136400 16 8 0 3.851647 -0.133393 -0.689523 17 8 0 1.748523 -1.424247 -1.553254 18 1 0 -1.491793 1.617112 -0.754983 19 1 0 -2.315377 -0.254179 -1.417872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487968 0.000000 3 C 2.514512 1.488541 0.000000 4 C 2.893415 2.487320 1.388523 0.000000 5 C 2.485120 2.861974 2.401353 1.412087 0.000000 6 C 1.477823 2.504199 2.755190 2.422582 1.387987 7 C 1.341395 2.491364 3.776632 4.222961 3.678444 8 C 2.498276 1.339868 2.458591 3.650047 4.172581 9 H 3.486965 2.212025 1.091550 2.165698 3.398183 10 H 3.976805 3.464897 2.159979 1.085434 2.170829 11 H 3.463723 3.949687 3.388081 2.167320 1.091966 12 H 2.194291 3.485205 3.844110 3.412389 2.151554 13 H 2.135075 3.489670 4.648977 4.876510 4.053455 14 H 3.496014 2.135356 2.721107 4.008034 4.817009 15 S 2.759574 3.111695 2.955685 3.068025 2.753703 16 O 3.903752 4.408931 4.020822 3.703654 3.150293 17 O 2.882521 2.466869 1.943805 2.530404 2.935643 18 H 2.137693 2.778958 4.232075 4.921149 4.591559 19 H 2.789628 2.136353 3.468010 4.567697 4.873943 6 7 8 9 10 6 C 0.000000 7 C 2.460189 0.000000 8 C 3.768196 2.976648 0.000000 9 H 3.831152 4.662462 2.692831 0.000000 10 H 3.402109 5.301962 4.503260 2.516465 0.000000 11 H 2.157079 4.538070 5.250210 4.299209 2.492580 12 H 1.091708 2.670702 4.666430 4.914467 4.303331 13 H 2.730778 1.079285 4.055209 5.602287 5.935740 14 H 4.638142 4.056846 1.080831 2.512331 4.671835 15 S 2.304713 3.650407 4.223233 3.641674 3.842377 16 O 2.980530 4.747450 5.598899 4.684794 4.230373 17 O 2.871248 3.973246 3.416924 2.319088 3.216849 18 H 3.465621 1.079301 2.746910 4.955547 5.986143 19 H 4.228381 2.750105 1.081174 3.771531 5.479531 11 12 13 14 15 11 H 0.000000 12 H 2.485191 0.000000 13 H 4.726312 2.486988 0.000000 14 H 5.873403 5.607493 5.135683 0.000000 15 S 3.413333 2.784065 4.030639 4.861849 0.000000 16 O 3.363770 3.108797 4.891286 6.218276 1.429675 17 O 3.790261 3.722878 4.670469 3.790537 1.471475 18 H 5.512979 3.749681 1.799093 3.775279 4.411227 19 H 5.933975 4.961361 3.775101 1.803253 4.820568 16 17 18 19 16 O 0.000000 17 O 2.614472 0.000000 18 H 5.623247 4.515169 0.000000 19 H 6.211060 4.231155 2.149290 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 -1.052004 0.913793 0.359518 2 6 0 -1.560117 -0.376584 -0.179739 3 6 0 -0.679752 -1.554070 0.053160 4 6 0 0.121487 -1.598412 1.186317 5 6 0 0.571835 -0.375305 1.729626 6 6 0 0.205041 0.822100 1.131134 7 6 0 -1.676799 2.086505 0.175892 8 6 0 -2.730902 -0.514332 -0.816553 9 1 0 -0.884638 -2.453581 -0.530262 10 1 0 0.515199 -2.538691 1.559189 11 1 0 1.305883 -0.387006 2.537974 12 1 0 0.622700 1.762818 1.495050 13 1 0 -1.315454 3.021455 0.576084 14 1 0 -3.087346 -1.455360 -1.211029 15 16 0 1.398188 0.371971 -0.788627 16 8 0 2.759571 0.485880 -0.367162 17 8 0 0.652400 -0.838405 -1.168139 18 1 0 -2.598031 2.193781 -0.376118 19 1 0 -3.417822 0.303085 -0.986575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590828 0.9421309 0.8589136 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.987999692534 1.726817762623 0.679391302758 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.948192958244 -0.711641108929 -0.339657676781 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 -1.284546050572 -2.936766268927 0.100457849504 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 0.229577170050 -3.020560536337 2.241814316664 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 1.080612324176 -0.709222981661 3.268519677145 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 0.387471005119 1.553543602767 2.137534079901 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 C7 Shell 7 SP 6 bf 25 - 28 -3.168691118625 3.942922386911 0.332387465354 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 C8 Shell 8 SP 6 bf 29 - 32 -5.160656658620 -0.971947178043 -1.543062059211 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 H9 Shell 9 S 6 bf 33 - 33 -1.671724156150 -4.636596151393 -1.002050679142 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 0.973585196311 -4.797431041331 2.946439803506 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 H11 Shell 11 S 6 bf 35 - 35 2.467761530469 -0.731334472157 4.796076353500 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 H12 Shell 12 S 6 bf 36 - 36 1.176733392086 3.331244165267 2.825234767787 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 -2.485848087111 5.709722227098 1.088640091099 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 -5.834237730900 -2.750231935160 -2.288512312794 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 2.642192277488 0.702922989880 -1.490289542672 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 5.214832968108 0.918179346517 -0.693835037539 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 1.232857503479 -1.584355224908 -2.207463514576 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -4.909567281432 4.145644976579 -0.710760275850 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -6.458747200276 0.572747349725 -1.864356380444 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7623068942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Endo\E3 Endo Ring TS PM6.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) = 0.644067556073E-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 -1.10938 -1.07008 -1.01844 -0.99500 Alpha occ. eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74984 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52824 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45720 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01501 0.01498 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13464 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 0.21939 Alpha virt. eigenvalues -- 0.22191 0.22622 0.23367 0.26998 0.28011 Alpha virt. eigenvalues -- 0.28580 0.29140 0.32247 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17074 -1.10938 -1.07008 -1.01844 -0.99500 1 1 C 1S 0.09591 -0.31219 -0.20570 -0.29256 -0.33511 2 1PX 0.03573 -0.02287 0.00694 0.14016 -0.05898 3 1PY -0.02633 0.06632 0.01797 -0.06302 -0.17933 4 1PZ 0.00355 -0.00083 -0.00965 0.08624 -0.06565 5 2 C 1S 0.07717 -0.33114 -0.20274 -0.31866 0.28880 6 1PX 0.03659 -0.05968 0.00520 0.13756 -0.07025 7 1PY 0.00484 -0.00402 -0.01204 -0.08993 -0.19272 8 1PZ 0.01454 -0.03320 -0.02213 0.06773 -0.07191 9 3 C 1S 0.08926 -0.31014 -0.14155 0.10922 0.37116 10 1PX 0.02674 -0.01370 0.03190 0.12448 -0.05108 11 1PY 0.03928 -0.09045 -0.02805 -0.04167 0.01023 12 1PZ 0.01722 -0.04569 -0.04840 0.11696 -0.00379 13 4 C 1S 0.10125 -0.27312 -0.14399 0.35304 0.16305 14 1PX 0.00171 0.03621 0.02180 0.02677 -0.07560 15 1PY 0.04799 -0.09256 -0.04754 0.08848 -0.04915 16 1PZ -0.02356 0.05760 0.00838 0.00738 -0.09754 17 5 C 1S 0.13053 -0.26553 -0.16746 0.38709 -0.13395 18 1PX -0.01133 0.06621 0.03451 -0.02424 0.00240 19 1PY 0.01379 0.00093 -0.01110 -0.04450 -0.13038 20 1PZ -0.05636 0.08341 0.03586 -0.05443 0.00744 21 6 C 1S 0.14408 -0.26351 -0.17425 0.14111 -0.34804 22 1PX 0.01459 0.06248 0.03114 0.09309 0.05649 23 1PY -0.04765 0.08564 0.03549 -0.13500 -0.03353 24 1PZ -0.03495 0.02211 -0.00343 0.08533 0.01380 25 7 C 1S 0.02724 -0.13590 -0.11835 -0.31356 -0.33670 26 1PX 0.01406 -0.03617 -0.02341 -0.02109 -0.08535 27 1PY -0.01845 0.07560 0.05402 0.10386 0.07287 28 1PZ 0.00299 -0.00850 -0.00912 0.00721 -0.03917 29 8 C 1S 0.01831 -0.14979 -0.12290 -0.34723 0.30605 30 1PX 0.01550 -0.07820 -0.04868 -0.08866 0.09072 31 1PY 0.00215 -0.00973 -0.00985 -0.04356 -0.04503 32 1PZ 0.00751 -0.04282 -0.03231 -0.05186 0.03914 33 9 H 1S 0.02157 -0.09742 -0.04473 0.02222 0.17207 34 10 H 1S 0.02616 -0.07595 -0.04269 0.13011 0.06590 35 11 H 1S 0.03845 -0.07349 -0.05425 0.14774 -0.05678 36 12 H 1S 0.04681 -0.07393 -0.06400 0.03670 -0.16197 37 13 H 1S 0.00969 -0.04320 -0.04043 -0.10476 -0.14794 38 14 H 1S 0.00530 -0.04990 -0.04145 -0.11962 0.14039 39 15 S 1S 0.60944 0.10623 0.10001 -0.04457 -0.02021 40 1PX 0.12712 0.26913 -0.26949 -0.00180 0.05261 41 1PY -0.16400 0.07759 -0.24155 0.01689 -0.02021 42 1PZ 0.06204 0.02611 -0.14680 0.04504 -0.02514 43 1D 0 -0.04560 -0.01302 -0.01204 0.00825 -0.00666 44 1D+1 0.04292 0.02578 -0.00201 -0.00745 0.00661 45 1D-1 0.02213 -0.00053 0.02334 -0.00652 -0.00421 46 1D+2 0.03783 0.04199 -0.05625 -0.00152 0.00712 47 1D-2 0.05140 -0.00479 0.04215 -0.00734 0.00320 48 16 O 1S 0.46265 0.40693 -0.38589 -0.02777 0.07627 49 1PX -0.25084 -0.14060 0.09904 0.01003 -0.00909 50 1PY -0.04843 -0.00706 -0.02097 0.00250 -0.00684 51 1PZ -0.07098 -0.05435 0.01861 0.01521 -0.01368 52 17 O 1S 0.38060 -0.21626 0.61728 -0.07591 0.03557 53 1PX 0.12134 0.03939 0.10599 -0.01916 -0.03749 54 1PY 0.16577 -0.03559 0.17020 -0.03688 -0.03339 55 1PZ 0.08656 -0.05816 0.03302 0.02402 0.02382 56 18 H 1S 0.00721 -0.04804 -0.04422 -0.14005 -0.10425 57 19 H 1S 0.00557 -0.05132 -0.04642 -0.15121 0.08966 6 7 8 9 10 O O O O O Eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74984 -0.71957 1 1 C 1S -0.13671 -0.13257 -0.22266 -0.01141 -0.20526 2 1PX 0.08552 -0.19026 0.12505 0.08281 -0.15208 3 1PY -0.14357 0.18818 0.25559 0.04203 -0.01525 4 1PZ 0.03763 -0.06496 0.12039 0.01185 -0.10743 5 2 C 1S 0.11437 -0.15249 -0.23523 -0.09433 0.19072 6 1PX -0.19107 -0.21739 -0.07345 -0.05182 0.08652 7 1PY 0.01443 0.05180 -0.27502 -0.00459 -0.16354 8 1PZ -0.09954 -0.09089 -0.11059 -0.01133 -0.00697 9 3 C 1S -0.33714 -0.19089 0.25705 0.01041 0.12449 10 1PX -0.09982 0.10035 -0.00879 0.02742 -0.19027 11 1PY 0.07609 -0.08584 -0.18255 -0.07803 0.11415 12 1PZ -0.08860 0.09585 -0.09853 0.12720 -0.14077 13 4 C 1S -0.25413 0.31609 -0.10309 0.12730 -0.23285 14 1PX 0.10196 0.13686 -0.08784 -0.03473 -0.00722 15 1PY 0.12112 0.02048 -0.09798 -0.09383 0.15078 16 1PZ 0.15127 0.15806 -0.14989 -0.04451 0.01530 17 5 C 1S 0.29089 0.27489 -0.05406 -0.15733 0.20188 18 1PX 0.03889 0.05564 0.02951 -0.02267 0.10866 19 1PY 0.18133 -0.22782 0.22435 -0.04603 0.08967 20 1PZ 0.02148 0.06795 -0.00063 -0.07960 0.08432 21 6 C 1S 0.27440 -0.24967 0.27633 0.03104 -0.13715 22 1PX 0.11089 0.08295 0.11757 0.00699 0.19291 23 1PY -0.09730 -0.06292 0.14274 0.07553 -0.14518 24 1PZ 0.10493 0.08886 0.10131 -0.12690 0.12190 25 7 C 1S -0.31830 0.32229 0.18890 -0.03294 0.23910 26 1PX -0.02456 -0.07424 0.01264 0.03135 -0.14372 27 1PY 0.02427 0.04528 0.17900 0.01039 0.16589 28 1PZ -0.00798 -0.03195 0.03869 0.00524 -0.06508 29 8 C 1S 0.36804 0.26029 0.17634 0.10768 -0.22135 30 1PX 0.01918 -0.08248 -0.11022 -0.07717 0.20029 31 1PY 0.00185 0.03997 -0.12434 -0.01251 -0.03568 32 1PZ 0.01034 -0.03102 -0.08884 -0.03638 0.08851 33 9 H 1S -0.14883 -0.08236 0.24119 -0.00374 0.06486 34 10 H 1S -0.12292 0.19086 -0.04564 0.08864 -0.18385 35 11 H 1S 0.15097 0.17477 -0.01388 -0.11612 0.17396 36 12 H 1S 0.11844 -0.10620 0.24489 0.03012 -0.06852 37 13 H 1S -0.14103 0.15067 0.19038 -0.00369 0.15953 38 14 H 1S 0.16220 0.12233 0.18651 0.08041 -0.14876 39 15 S 1S 0.03622 -0.02966 -0.05015 0.48304 0.18347 40 1PX -0.03574 0.03715 0.00148 -0.07598 -0.00605 41 1PY 0.00530 -0.05086 0.02055 0.04414 0.00632 42 1PZ 0.02399 -0.05016 0.04851 0.00859 -0.00179 43 1D 0 0.00807 -0.00296 0.00464 0.00743 0.00293 44 1D+1 -0.00347 0.00693 -0.00345 -0.00858 0.00189 45 1D-1 0.00463 0.00404 -0.00195 0.00153 -0.00405 46 1D+2 -0.00692 -0.00903 -0.00032 -0.01231 0.00126 47 1D-2 -0.00058 0.00461 -0.00454 -0.00297 0.00176 48 16 O 1S -0.07646 0.00479 0.03266 -0.46371 -0.18806 49 1PX -0.00414 0.01109 0.01138 -0.22392 -0.10932 50 1PY 0.00241 -0.01338 0.00990 -0.00800 -0.01129 51 1PZ 0.01258 -0.01123 0.02391 -0.05695 -0.02898 52 17 O 1S -0.03828 0.04950 0.10076 -0.46687 -0.17064 53 1PX 0.03846 0.07467 -0.06036 0.15658 0.00901 54 1PY 0.04798 0.00619 -0.09027 0.24143 0.09265 55 1PZ -0.03248 -0.03576 0.01855 0.06530 0.03346 56 18 H 1S -0.12580 0.20262 0.08859 -0.02820 0.20767 57 19 H 1S 0.15699 0.17644 0.08393 0.07621 -0.19596 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 -0.09972 0.02624 -0.20391 -0.05261 0.00965 2 1PX 0.05172 -0.22613 0.00393 0.13459 0.01243 3 1PY -0.13607 -0.09894 -0.15461 -0.00271 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44 1D+1 0.00501 0.01031 0.00524 -0.00599 0.02158 45 1D-1 0.02484 0.00603 0.03024 0.00416 0.00904 46 1D+2 0.04148 0.01003 0.01767 0.00298 0.00736 47 1D-2 0.03844 0.02296 0.06939 0.02537 0.04158 48 16 O 1S 0.02666 -0.03036 0.11468 0.05548 -0.00252 49 1PX 0.02003 -0.06192 0.13242 0.08935 -0.07637 50 1PY 0.26608 0.11150 0.40073 0.11183 0.21148 51 1PZ -0.18388 -0.03836 -0.05300 -0.04797 0.08940 52 17 O 1S 0.06358 0.05250 0.02831 -0.03300 0.05502 53 1PX -0.22423 -0.07807 -0.23834 -0.07242 -0.09811 54 1PY 0.13561 0.00707 0.23936 0.11099 0.02672 55 1PZ -0.27240 -0.00749 -0.20853 0.00302 -0.00483 56 18 H 1S 0.18195 -0.07465 0.01980 -0.23975 -0.20812 57 19 H 1S 0.18072 0.04708 -0.13344 0.25350 -0.13947 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45720 -0.44429 -0.43760 -0.42662 1 1 C 1S -0.00350 -0.06104 -0.02321 0.01050 -0.01262 2 1PX -0.05328 -0.22187 -0.00694 -0.30705 0.14583 3 1PY 0.01723 0.13855 0.11407 -0.20484 0.14901 4 1PZ 0.22582 -0.05532 0.34592 0.08184 -0.10393 5 2 C 1S 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0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.839670 Mulliken charges: 1 1 C 0.099424 2 C -0.008028 3 C 0.122815 4 C -0.353722 5 C 0.003011 6 C -0.349582 7 C -0.400733 8 C -0.327612 9 H 0.145129 10 H 0.172578 11 H 0.146574 12 H 0.171399 13 H 0.161322 14 H 0.158196 15 S 1.189860 16 O -0.628704 17 O -0.624159 18 H 0.161900 19 H 0.160330 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099424 2 C -0.008028 3 C 0.267944 4 C -0.181144 5 C 0.149585 6 C -0.178183 7 C -0.077510 8 C -0.009085 15 S 1.189860 16 O -0.628704 17 O -0.624159 APT charges: 1 1 C 0.219054 2 C -0.023463 3 C 0.338929 4 C -0.744348 5 C 0.309227 6 C -0.612100 7 C -0.519227 8 C -0.397982 9 H 0.145201 10 H 0.217035 11 H 0.163271 12 H 0.185955 13 H 0.218231 14 H 0.215841 15 S 1.275769 16 O -0.762106 17 O -0.566419 18 H 0.170387 19 H 0.166719 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.219054 2 C -0.023463 3 C 0.484130 4 C -0.527314 5 C 0.472498 6 C -0.426145 7 C -0.130609 8 C -0.015423 15 S 1.275769 16 O -0.762106 17 O -0.566419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4731 Y= 0.3404 Z= 0.0838 Tot= 2.4978 N-N= 3.477623068942D+02 E-N=-6.237519536453D+02 KE=-3.449016130691D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170736 -0.928045 2 O -1.109377 -1.039649 3 O -1.070084 -0.910562 4 O -1.018439 -1.022800 5 O -0.994999 -1.003385 6 O -0.902410 -0.909160 7 O -0.850862 -0.862409 8 O -0.774925 -0.775805 9 O -0.749835 -0.639441 10 O -0.719568 -0.713595 11 O -0.636363 -0.628321 12 O -0.612130 -0.580055 13 O -0.603503 -0.608353 14 O -0.586170 -0.493913 15 O -0.547631 -0.401849 16 O -0.543871 -0.468387 17 O -0.528235 -0.520689 18 O -0.521182 -0.435104 19 O -0.514940 -0.520537 20 O -0.494125 -0.478170 21 O -0.473591 -0.384964 22 O -0.457195 -0.441314 23 O -0.444289 -0.383717 24 O -0.437600 -0.394206 25 O -0.426618 -0.333428 26 O -0.405901 -0.387224 27 O -0.375555 -0.363650 28 O -0.350528 -0.278941 29 O -0.314148 -0.337408 30 V -0.032865 -0.297191 31 V -0.015012 -0.161479 32 V 0.014978 -0.156367 33 V 0.024352 -0.268724 34 V 0.047546 -0.207637 35 V 0.079109 -0.202505 36 V 0.097069 -0.079935 37 V 0.130777 -0.220408 38 V 0.134645 -0.223521 39 V 0.148239 -0.239215 40 V 0.163229 -0.183424 41 V 0.169328 -0.213321 42 V 0.184616 -0.243097 43 V 0.193205 -0.210287 44 V 0.202716 -0.185517 45 V 0.207491 -0.241324 46 V 0.209038 -0.240921 47 V 0.211127 -0.227798 48 V 0.215960 -0.239365 49 V 0.219393 -0.240672 50 V 0.221907 -0.234906 51 V 0.226223 -0.247094 52 V 0.233672 -0.249043 53 V 0.269982 -0.070484 54 V 0.280109 -0.125985 55 V 0.285796 -0.105895 56 V 0.291404 -0.109241 57 V 0.322469 -0.042691 Total kinetic energy from orbitals=-3.449016130691D+01 Exact polarizability: 120.757 11.412 119.320 18.425 3.484 76.839 Approx polarizability: 95.267 15.574 98.081 20.912 3.370 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 --- -453.4859 -2.5068 -1.6704 -0.6573 0.1818 0.2130 Low frequencies --- 0.4657 57.3815 91.8841 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2321247 41.3910770 34.3937914 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 -- -453.4859 57.3814 91.8841 Red. masses -- 9.1955 3.7856 7.4141 Frc consts -- 1.1142 0.0073 0.0369 IR Inten -- 35.5156 0.1065 6.8370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 -0.02 0.01 0.06 0.10 -0.02 0.01 2 6 -0.01 -0.03 0.04 0.04 0.03 -0.04 0.04 0.01 -0.01 3 6 -0.35 -0.17 0.37 -0.02 0.01 0.08 -0.03 -0.05 0.01 4 6 -0.07 -0.05 -0.04 -0.02 0.04 0.08 -0.10 -0.11 0.06 5 6 0.00 0.08 0.01 0.03 0.06 0.01 -0.06 -0.15 0.10 6 6 -0.20 0.01 0.32 0.04 0.04 -0.03 0.03 -0.11 0.11 7 6 0.01 -0.01 -0.02 -0.14 -0.02 0.25 0.25 0.04 -0.13 8 6 0.00 0.02 -0.02 0.16 0.07 -0.27 0.06 0.09 -0.06 9 1 -0.28 -0.10 0.24 -0.05 -0.03 0.14 -0.07 -0.03 0.00 10 1 0.24 0.03 -0.12 -0.06 0.05 0.14 -0.18 -0.14 0.07 11 1 0.19 -0.05 -0.16 0.06 0.08 -0.02 -0.10 -0.20 0.13 12 1 -0.11 0.04 0.14 0.07 0.05 -0.09 0.06 -0.15 0.15 13 1 -0.01 -0.01 0.01 -0.18 -0.04 0.32 0.32 0.02 -0.13 14 1 -0.04 0.02 0.03 0.21 0.08 -0.34 0.01 0.12 -0.08 15 16 0.09 -0.04 -0.11 -0.02 -0.05 -0.04 -0.11 -0.01 0.00 16 8 0.02 0.04 -0.02 -0.01 0.01 -0.08 -0.09 0.41 -0.20 17 8 0.27 0.16 -0.27 0.00 -0.09 0.04 0.06 -0.16 0.13 18 1 0.05 0.00 -0.08 -0.20 -0.03 0.35 0.33 0.12 -0.24 19 1 0.08 0.05 -0.14 0.22 0.09 -0.40 0.11 0.13 -0.07 4 5 6 A A A Frequencies -- 145.7857 175.7884 223.0834 Red. masses -- 6.3129 10.7323 5.6754 Frc consts -- 0.0791 0.1954 0.1664 IR Inten -- 4.2280 6.3214 16.4593 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.05 -0.06 -0.03 0.00 -0.04 0.09 0.09 2 6 0.06 -0.04 0.05 -0.04 -0.02 -0.03 0.10 0.08 -0.03 3 6 0.06 -0.04 0.10 0.00 0.01 -0.04 0.20 0.11 -0.16 4 6 0.13 -0.02 0.05 -0.14 -0.01 0.06 0.12 0.06 -0.10 5 6 0.07 -0.01 0.09 -0.20 -0.02 0.14 -0.10 0.05 0.13 6 6 -0.01 -0.01 0.14 -0.11 -0.02 0.10 -0.19 0.08 0.29 7 6 0.15 -0.01 -0.17 -0.10 -0.05 -0.01 -0.05 0.07 0.00 8 6 0.19 -0.03 -0.18 -0.05 -0.07 -0.01 0.06 0.01 0.06 9 1 0.06 -0.05 0.13 0.10 0.03 -0.11 0.21 0.13 -0.20 10 1 0.19 -0.01 0.01 -0.19 -0.02 0.09 0.21 0.07 -0.20 11 1 0.08 0.00 0.08 -0.33 -0.04 0.25 -0.19 0.02 0.21 12 1 -0.07 -0.01 0.19 -0.16 -0.02 0.15 -0.23 0.07 0.35 13 1 0.16 0.01 -0.23 -0.16 -0.04 0.02 -0.18 0.07 0.11 14 1 0.26 -0.03 -0.25 0.00 -0.08 -0.02 0.14 0.01 -0.01 15 16 -0.14 0.10 0.02 0.13 0.07 0.12 -0.04 -0.11 -0.05 16 8 -0.09 -0.22 -0.04 0.34 -0.12 -0.55 -0.06 -0.06 -0.05 17 8 -0.23 0.17 -0.06 -0.03 0.16 0.14 0.06 -0.16 -0.08 18 1 0.23 -0.01 -0.30 -0.08 -0.08 -0.06 0.06 0.05 -0.19 19 1 0.24 -0.02 -0.33 -0.09 -0.10 0.01 -0.06 -0.06 0.22 7 8 9 A A A Frequencies -- 261.7778 307.3413 329.2994 Red. masses -- 4.4657 12.7249 2.6942 Frc consts -- 0.1803 0.7082 0.1721 IR Inten -- 0.1902 57.3946 7.4740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 0.00 0.00 -0.01 -0.07 0.04 -0.01 2 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 -0.06 0.03 -0.01 3 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 -0.04 0.04 0.01 4 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 0.01 -0.04 5 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 0.02 0.01 -0.05 6 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 -0.04 0.00 -0.02 7 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 0.14 0.17 0.10 8 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 -0.01 -0.24 -0.05 9 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 -0.06 0.03 0.01 10 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 0.04 0.01 -0.08 11 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 0.07 0.02 -0.10 12 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 -0.05 0.00 -0.01 13 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 0.37 0.05 0.18 14 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 0.22 -0.36 0.03 15 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 -0.03 0.01 0.04 16 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 -0.03 -0.02 17 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 0.06 -0.03 0.01 18 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 0.15 0.43 0.15 19 1 0.02 0.15 -0.10 0.06 0.27 0.15 -0.18 -0.42 -0.17 10 11 12 A A A Frequencies -- 340.1887 402.0512 429.1311 Red. masses -- 11.7749 2.5725 3.0363 Frc consts -- 0.8029 0.2450 0.3294 IR Inten -- 82.0897 0.1822 7.8778 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.03 -0.21 -0.04 -0.12 -0.08 -0.11 -0.04 0.19 2 6 0.16 0.00 -0.14 -0.07 -0.12 -0.03 -0.12 -0.03 0.20 3 6 -0.01 -0.08 0.03 0.03 -0.05 0.02 0.04 0.05 -0.03 4 6 0.02 0.07 -0.01 0.14 0.06 -0.03 -0.03 0.03 0.03 5 6 -0.03 0.09 0.01 -0.08 0.08 0.10 -0.05 0.01 0.06 6 6 0.13 0.06 -0.14 -0.05 0.00 -0.05 0.07 -0.01 -0.09 7 6 -0.03 -0.03 0.06 0.12 -0.01 0.08 0.02 -0.01 -0.06 8 6 0.02 0.05 0.10 -0.10 0.09 -0.04 0.00 0.02 -0.05 9 1 -0.02 -0.11 0.10 0.10 -0.09 0.06 0.13 0.10 -0.13 10 1 0.04 0.10 0.07 0.36 0.11 -0.13 -0.05 0.01 0.02 11 1 -0.16 0.11 0.13 -0.25 0.17 0.25 -0.12 0.02 0.12 12 1 0.12 0.09 -0.16 -0.14 0.05 -0.08 0.16 -0.01 -0.21 13 1 -0.13 -0.04 0.19 0.35 -0.13 0.16 0.27 0.09 -0.50 14 1 -0.19 0.04 0.33 -0.32 0.19 -0.06 0.22 0.11 -0.46 15 16 -0.19 -0.09 0.37 0.01 0.01 -0.02 0.00 0.00 0.01 16 8 -0.04 0.01 -0.14 0.00 0.00 0.00 0.02 0.00 -0.01 17 8 0.13 0.00 -0.42 0.00 0.00 0.03 0.10 -0.03 -0.15 18 1 -0.09 -0.06 0.15 0.08 0.24 0.20 -0.12 -0.07 0.17 19 1 0.12 0.13 0.08 0.10 0.27 -0.02 -0.09 -0.02 0.13 13 14 15 A A A Frequencies -- 454.9069 492.4409 550.1914 Red. masses -- 2.7984 3.6327 3.5552 Frc consts -- 0.3412 0.5190 0.6341 IR Inten -- 7.2988 3.6358 2.4805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 -0.08 0.04 -0.04 2 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 -0.09 0.06 -0.03 3 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 0.09 0.18 0.11 4 6 -0.13 0.12 0.10 0.02 0.14 -0.12 0.10 -0.07 0.14 5 6 0.17 0.06 -0.02 0.04 0.01 0.15 0.11 -0.11 0.12 6 6 -0.03 0.03 0.09 0.17 0.01 0.08 -0.05 -0.20 -0.06 7 6 0.08 -0.08 0.01 0.02 -0.16 0.00 -0.07 0.06 -0.03 8 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 -0.10 0.03 -0.04 9 1 0.16 -0.03 0.00 -0.14 0.10 0.03 0.12 0.18 0.07 10 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 -0.15 0.02 11 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 0.14 0.05 0.08 12 1 -0.10 0.09 0.01 0.14 0.03 0.06 -0.04 -0.19 -0.08 13 1 0.07 -0.15 0.19 -0.16 -0.05 -0.11 -0.26 0.01 0.26 14 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 -0.27 -0.06 0.32 15 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 16 8 0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 17 8 0.01 0.00 -0.04 0.02 -0.02 0.03 0.04 -0.02 -0.10 18 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 0.11 0.11 -0.33 19 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 0.07 0.09 -0.40 16 17 18 A A A Frequencies -- 599.2507 604.6221 721.5846 Red. masses -- 1.1493 1.4052 3.4748 Frc consts -- 0.2432 0.3027 1.0660 IR Inten -- 6.5128 4.0048 4.1230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.04 -0.02 -0.02 0.08 -0.18 -0.03 0.26 2 6 0.01 0.01 0.00 -0.02 -0.04 0.09 0.16 0.05 -0.26 3 6 -0.04 -0.02 0.03 0.01 -0.03 -0.06 -0.05 -0.05 0.01 4 6 0.03 0.00 -0.02 -0.05 0.03 -0.03 0.03 0.04 -0.05 5 6 -0.04 0.01 0.02 -0.04 0.03 -0.04 0.00 0.00 0.07 6 6 0.04 0.00 -0.06 0.02 0.06 0.00 0.03 -0.05 -0.06 7 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.00 0.03 -0.03 8 6 0.01 0.00 0.00 0.03 -0.01 0.00 0.01 -0.01 0.04 9 1 -0.08 -0.03 0.06 0.10 0.02 -0.16 -0.25 -0.17 0.26 10 1 0.11 0.02 -0.07 -0.03 0.05 0.01 0.06 0.04 -0.08 11 1 -0.09 0.02 0.07 -0.01 -0.02 -0.06 -0.04 0.00 0.10 12 1 0.12 0.00 -0.14 0.09 0.06 -0.08 0.23 -0.03 -0.33 13 1 -0.30 -0.08 0.45 -0.12 -0.06 0.24 0.21 0.10 -0.39 14 1 0.18 0.06 -0.30 -0.22 -0.11 0.47 -0.21 -0.08 0.41 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 8 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.02 18 1 0.31 0.08 -0.51 0.22 0.04 -0.30 -0.04 0.01 0.02 19 1 -0.16 -0.08 0.30 0.32 0.12 -0.54 0.07 0.03 -0.03 19 20 21 A A A Frequencies -- 783.7448 824.2788 840.9445 Red. masses -- 1.3366 5.2224 3.0408 Frc consts -- 0.4837 2.0906 1.2670 IR Inten -- 115.6836 0.1229 1.2007 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 2 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 3 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 4 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 5 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 6 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 7 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 8 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 9 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 10 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 11 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 12 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 13 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 14 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 15 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 16 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 17 8 0.03 0.07 0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 18 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 19 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 22 23 24 A A A Frequencies -- 863.5631 920.2313 945.9319 Red. masses -- 2.6211 1.4090 1.5571 Frc consts -- 1.1517 0.7030 0.8209 IR Inten -- 4.6650 4.4259 7.6725 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.03 0.01 0.03 0.00 0.00 0.01 2 6 0.00 -0.02 -0.02 0.02 -0.01 -0.02 -0.01 0.04 -0.01 3 6 -0.01 -0.04 -0.01 -0.03 0.00 0.02 -0.01 -0.14 -0.02 4 6 -0.09 0.02 0.08 -0.08 0.03 0.04 0.02 0.02 0.01 5 6 -0.05 -0.01 0.04 0.08 -0.01 -0.04 0.02 0.02 0.03 6 6 0.02 0.02 0.02 0.06 -0.01 -0.07 -0.03 -0.04 -0.03 7 6 0.00 0.03 0.01 -0.01 0.02 0.01 0.02 0.01 0.02 8 6 -0.01 -0.02 -0.01 0.02 -0.02 0.00 -0.04 0.13 0.01 9 1 -0.04 -0.12 0.12 0.25 0.07 -0.19 0.28 -0.07 -0.20 10 1 0.62 0.09 -0.44 0.28 0.05 -0.26 0.05 0.09 0.17 11 1 0.34 -0.07 -0.31 -0.27 0.01 0.27 0.03 0.10 0.02 12 1 -0.05 -0.01 0.18 -0.47 -0.01 0.55 -0.16 -0.01 0.05 13 1 -0.05 0.06 -0.04 -0.03 0.05 -0.05 -0.10 0.08 -0.06 14 1 -0.07 0.02 -0.05 -0.09 0.03 -0.01 0.48 -0.20 0.21 15 16 0.01 0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 16 8 0.14 0.03 0.04 -0.03 0.00 -0.01 0.01 0.00 0.00 17 8 -0.11 -0.18 -0.10 0.02 0.04 0.01 -0.01 -0.01 0.00 18 1 -0.02 -0.04 0.02 0.04 0.00 -0.08 0.02 -0.15 -0.02 19 1 0.02 0.02 0.05 0.09 0.06 0.08 -0.44 -0.33 -0.29 25 26 27 A A A Frequencies -- 950.0942 981.7872 988.0759 Red. masses -- 1.5577 1.6255 1.5649 Frc consts -- 0.8285 0.9231 0.9002 IR Inten -- 3.4854 13.3831 44.1515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 2 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 3 6 -0.01 -0.02 0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 4 6 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 5 6 0.05 -0.02 -0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 6 6 0.09 0.07 0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 7 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 8 6 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 9 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 10 1 0.05 -0.03 -0.03 0.09 0.03 0.00 0.36 0.04 -0.25 11 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 12 1 0.19 0.03 0.00 -0.20 -0.04 0.41 0.20 0.01 -0.28 13 1 0.42 -0.31 0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 14 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 15 16 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 16 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 17 8 -0.01 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 18 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 19 1 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 28 29 30 A A A Frequencies -- 1026.0101 1039.1538 1137.3118 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1119 115.9698 13.2754 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.05 0.01 0.00 -0.01 0.03 0.03 0.02 2 6 -0.01 -0.01 0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 3 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.05 0.05 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 5 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 6 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 7 6 -0.08 -0.02 0.14 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 8 6 0.02 0.01 -0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 9 1 -0.03 0.00 0.01 0.06 0.01 -0.03 0.48 -0.25 0.33 10 1 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 11 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.10 -0.14 -0.06 12 1 0.06 0.00 -0.08 0.02 0.00 -0.03 0.42 -0.39 0.29 13 1 0.33 0.11 -0.56 0.11 0.03 -0.18 0.07 -0.06 0.03 14 1 -0.09 -0.04 0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.34 0.08 -0.55 0.11 0.03 -0.17 -0.01 0.02 0.01 19 1 -0.10 -0.04 0.18 0.30 0.13 -0.57 0.00 0.00 0.01 31 32 33 A A A Frequencies -- 1146.7219 1160.5776 1182.5660 Red. masses -- 1.4846 11.1981 1.0783 Frc consts -- 1.1502 8.8868 0.8885 IR Inten -- 40.8415 201.0466 2.6757 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 2 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 3 6 -0.01 -0.07 -0.05 -0.08 0.00 0.05 -0.02 -0.01 -0.02 4 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 5 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 6 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 7 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 8 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 9 1 -0.30 0.16 -0.28 0.33 -0.07 0.01 0.15 -0.14 0.11 10 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 11 1 0.01 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 12 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 13 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 14 1 -0.20 0.07 -0.09 0.10 -0.04 0.04 0.01 -0.01 0.01 15 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 16 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 17 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 18 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 19 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 34 35 36 A A A Frequencies -- 1244.5166 1305.5584 1328.9142 Red. masses -- 1.3881 1.3337 1.2449 Frc consts -- 1.2667 1.3394 1.2953 IR Inten -- 0.2997 15.3172 17.5557 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.05 0.02 0.04 0.02 0.07 0.01 0.04 2 6 -0.03 0.12 0.02 0.01 0.06 0.01 0.04 -0.07 0.01 3 6 -0.01 -0.03 -0.02 0.05 -0.08 0.03 0.01 0.02 0.03 4 6 0.00 -0.02 -0.01 0.02 0.04 0.04 0.00 0.04 -0.01 5 6 -0.01 -0.02 0.00 0.01 0.05 0.00 -0.02 -0.01 -0.03 6 6 -0.02 -0.02 -0.01 -0.07 0.01 -0.05 -0.02 -0.04 0.00 7 6 -0.02 -0.03 -0.02 -0.01 0.00 -0.01 0.00 -0.03 0.00 8 6 0.00 -0.04 -0.01 0.00 -0.01 0.00 0.02 0.01 0.02 9 1 0.43 -0.35 0.32 -0.11 0.07 -0.12 -0.10 0.11 -0.07 10 1 0.02 -0.01 0.02 -0.21 -0.21 -0.32 -0.03 0.01 -0.03 11 1 -0.01 -0.05 0.00 -0.02 -0.43 0.02 -0.03 -0.01 -0.03 12 1 -0.47 0.33 -0.39 0.11 -0.12 0.10 -0.12 0.05 -0.10 13 1 0.11 -0.09 0.05 0.33 -0.20 0.17 -0.32 0.18 -0.17 14 1 -0.14 0.05 -0.05 -0.32 0.18 -0.13 -0.36 0.22 -0.14 15 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.10 0.02 0.00 -0.34 -0.06 0.02 0.50 0.10 19 1 0.07 0.06 0.05 -0.18 -0.19 -0.13 -0.33 -0.35 -0.25 37 38 39 A A A Frequencies -- 1344.2637 1371.2666 1435.2583 Red. masses -- 1.3859 2.4110 4.2102 Frc consts -- 1.4756 2.6711 5.1100 IR Inten -- 5.1320 31.9770 6.5343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 2 6 0.04 -0.06 0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 3 6 -0.04 0.07 -0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 4 6 -0.03 -0.03 -0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 5 6 0.00 -0.04 0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 6 6 0.06 0.00 0.04 0.03 0.06 0.01 0.19 -0.13 0.17 7 6 -0.02 0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 8 6 0.05 0.02 0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 9 1 0.12 -0.06 0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 10 1 0.15 0.15 0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 11 1 0.02 0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 12 1 -0.09 0.10 -0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 13 1 0.32 -0.15 0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 14 1 -0.31 0.21 -0.12 -0.37 0.24 -0.13 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.45 -0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 19 1 -0.27 -0.31 -0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 40 41 42 A A A Frequencies -- 1500.0074 1604.9811 1763.8569 Red. masses -- 10.2223 8.7255 9.9427 Frc consts -- 13.5515 13.2428 18.2255 IR Inten -- 258.5379 48.7650 7.7301 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.03 -0.03 -0.03 -0.02 -0.27 0.57 -0.07 2 6 -0.03 0.01 0.00 -0.01 -0.04 -0.01 -0.26 -0.10 -0.16 3 6 0.28 0.02 0.22 -0.26 0.06 -0.29 0.00 -0.02 0.00 4 6 -0.29 -0.28 -0.39 0.23 -0.04 0.31 0.02 0.01 0.02 5 6 0.04 0.52 0.01 -0.11 0.39 -0.17 0.01 -0.02 0.00 6 6 0.11 -0.29 0.03 0.18 -0.34 0.19 0.05 -0.02 0.04 7 6 -0.02 -0.01 -0.02 -0.04 0.06 -0.01 0.23 -0.43 0.06 8 6 -0.03 0.00 -0.02 0.06 0.00 0.03 0.21 0.03 0.11 9 1 0.12 0.01 0.23 0.04 -0.18 -0.02 -0.06 0.00 -0.04 10 1 -0.10 0.01 0.01 -0.09 -0.28 -0.18 0.00 -0.01 0.01 11 1 -0.06 0.09 0.05 -0.12 -0.30 -0.09 0.00 0.01 0.03 12 1 -0.02 -0.20 0.17 -0.12 -0.08 -0.08 -0.09 0.08 -0.06 13 1 0.02 -0.03 0.03 0.03 0.02 0.02 -0.08 -0.23 -0.09 14 1 0.00 -0.02 0.01 0.00 0.03 0.01 0.07 0.09 0.05 15 16 0.01 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.08 -0.08 0.02 0.01 0.00 0.00 0.01 0.00 0.00 18 1 -0.01 0.05 -0.02 -0.05 -0.03 -0.03 0.22 -0.01 0.13 19 1 0.02 0.04 0.02 0.02 -0.05 -0.02 0.07 -0.10 0.02 43 44 45 A A A Frequencies -- 1768.2105 2723.4205 2729.5732 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0622 4.7830 4.8046 IR Inten -- 6.9927 37.0889 41.5874 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.54 0.04 0.30 0.00 0.01 0.00 0.00 0.00 0.00 3 6 -0.05 0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 7 6 0.12 -0.21 0.04 0.01 0.00 0.00 -0.06 -0.04 -0.05 8 6 -0.44 -0.05 -0.24 -0.02 0.08 0.01 0.00 0.01 0.00 9 1 0.09 -0.05 0.03 0.03 0.13 0.09 0.00 -0.01 0.00 10 1 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 11 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 0.05 12 1 -0.05 0.00 -0.03 0.01 0.02 0.01 -0.06 -0.14 -0.05 13 1 -0.08 -0.10 -0.07 -0.02 -0.06 -0.02 0.19 0.60 0.23 14 1 -0.07 -0.24 -0.09 -0.26 -0.56 -0.26 -0.03 -0.06 -0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.11 -0.01 0.07 -0.06 0.01 -0.04 0.61 -0.12 0.35 19 1 -0.16 0.22 -0.04 0.48 -0.51 0.13 0.05 -0.05 0.01 46 47 48 A A A Frequencies -- 2736.1209 2739.2914 2750.1118 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7347 4.7331 4.7824 IR Inten -- 101.5466 34.9048 135.0936 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 6 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 7 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.18 0.79 0.51 0.03 0.13 0.09 -0.01 -0.05 -0.03 10 1 0.06 -0.14 0.06 -0.04 0.08 -0.04 -0.07 0.18 -0.07 11 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 12 1 0.06 0.12 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 13 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 14 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 19 1 -0.09 0.10 -0.03 -0.01 0.01 0.00 0.01 -0.01 0.00 49 50 51 A A A Frequencies -- 2769.2576 2780.3012 2790.1354 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8554 4.8043 4.8355 IR Inten -- 205.4839 217.5337 151.8174 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.03 -0.05 0.01 8 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 0.02 0.00 0.01 9 1 0.03 0.12 0.08 0.01 0.04 0.02 -0.01 -0.03 -0.02 10 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 0.02 -0.06 0.02 11 1 -0.13 0.00 -0.15 -0.01 0.00 -0.01 0.03 0.00 0.03 12 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 0.05 0.02 13 1 0.01 0.02 0.01 0.10 0.26 0.11 0.22 0.58 0.25 14 1 -0.03 -0.09 -0.04 0.22 0.58 0.24 -0.10 -0.25 -0.11 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.00 -0.02 -0.23 0.03 -0.14 -0.53 0.06 -0.32 19 1 -0.06 0.08 -0.02 0.39 -0.46 0.10 -0.17 0.20 -0.04 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.565981915.594922101.19066 X 0.99861 -0.02358 0.04717 Y 0.02257 0.99950 0.02196 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): 1.55908 0.94213 0.85891 1 imaginary frequencies ignored. Zero-point vibrational energy 344899.8 (Joules/Mol) 82.43304 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.56 132.20 209.75 252.92 320.97 (Kelvin) 376.64 442.19 473.79 489.46 578.46 617.42 654.51 708.51 791.60 862.19 869.92 1038.20 1127.63 1185.95 1209.93 1242.47 1324.01 1360.98 1366.97 1412.57 1421.62 1476.20 1495.11 1636.34 1649.87 1669.81 1701.45 1790.58 1878.40 1912.01 1934.09 1972.94 2065.01 2158.17 2309.21 2537.79 2544.06 3918.39 3927.24 3936.66 3941.22 3956.79 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= 0.095630 Sum of electronic and zero-point Energies= 0.137806 Sum of electronic and thermal Energies= 0.148031 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 98.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.072 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 0.861 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 0.103143D-43 -43.986561 -101.282799 Total V=0 0.273654D+17 16.437202 37.848056 Vib (Bot) 0.155927D-57 -57.807079 -133.105718 Vib (Bot) 1 0.359985D+01 0.556284 1.280891 Vib (Bot) 2 0.223692D+01 0.349650 0.805098 Vib (Bot) 3 0.139254D+01 0.143807 0.331129 Vib (Bot) 4 0.114421D+01 0.058507 0.134718 Vib (Bot) 5 0.885528D+00 -0.052798 -0.121571 Vib (Bot) 6 0.741321D+00 -0.129994 -0.299321 Vib (Bot) 7 0.616200D+00 -0.210278 -0.484184 Vib (Bot) 8 0.567650D+00 -0.245919 -0.566251 Vib (Bot) 9 0.545765D+00 -0.262995 -0.605568 Vib (Bot) 10 0.442651D+00 -0.353939 -0.814974 Vib (Bot) 11 0.406302D+00 -0.391151 -0.900658 Vib (Bot) 12 0.375467D+00 -0.425428 -0.979584 Vib (Bot) 13 0.335984D+00 -0.473681 -1.090691 Vib (Bot) 14 0.285180D+00 -0.544881 -1.254634 Vib (Bot) 15 0.249369D+00 -0.603157 -1.388820 Vib (Bot) 16 0.245789D+00 -0.609438 -1.403282 Vib (V=0) 0.413698D+03 2.616684 6.025137 Vib (V=0) 1 0.413440D+01 0.616413 1.419343 Vib (V=0) 2 0.279211D+01 0.445933 1.026799 Vib (V=0) 3 0.197958D+01 0.296574 0.682886 Vib (V=0) 4 0.174869D+01 0.242713 0.558867 Vib (V=0) 5 0.151694D+01 0.180967 0.416693 Vib (V=0) 6 0.139418D+01 0.144319 0.332306 Vib (V=0) 7 0.129354D+01 0.111779 0.257381 Vib (V=0) 8 0.125646D+01 0.099147 0.228295 Vib (V=0) 9 0.124017D+01 0.093483 0.215252 Vib (V=0) 10 0.116779D+01 0.067364 0.155111 Vib (V=0) 11 0.114427D+01 0.058528 0.134765 Vib (V=0) 12 0.112528D+01 0.051261 0.118032 Vib (V=0) 13 0.110240D+01 0.042339 0.097489 Vib (V=0) 14 0.107561D+01 0.031655 0.072889 Vib (V=0) 15 0.105874D+01 0.024787 0.057075 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 0.772687D+06 5.888004 13.557630 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017362 0.000003836 -0.000014136 2 6 0.000014176 -0.000007282 0.000013823 3 6 -0.000012912 -0.000000170 -0.000005929 4 6 -0.000006190 0.000012186 0.000007189 5 6 0.000003705 -0.000061958 0.000031868 6 6 0.000023692 0.000044490 -0.000007518 7 6 0.000001768 -0.000002789 -0.000000691 8 6 0.000000317 0.000000912 -0.000002333 9 1 0.000006716 0.000009110 -0.000002762 10 1 0.000004349 -0.000000804 -0.000002416 11 1 0.000001014 -0.000001725 0.000000657 12 1 -0.000007022 0.000009734 0.000014692 13 1 0.000000137 0.000000554 0.000000058 14 1 -0.000000057 -0.000000053 -0.000000217 15 16 0.000000488 0.000019732 -0.000064353 16 8 -0.000006502 0.000000286 0.000025922 17 8 -0.000006036 -0.000026090 0.000006909 18 1 -0.000000267 0.000000108 -0.000000505 19 1 -0.000000012 -0.000000077 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064353 RMS 0.000016448 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055656 RMS 0.000015683 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 --- 0.06069 0.07779 0.07985 0.08516 0.08589 Eigenvalues --- 0.09256 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14121 0.14727 0.14868 0.16121 Eigenvalues --- 0.18474 0.22923 0.25904 0.26378 0.26833 Eigenvalues --- 0.26938 0.27184 0.27651 0.27936 0.28115 Eigenvalues --- 0.28709 0.36839 0.37732 0.39066 0.45015 Eigenvalues --- 0.49936 0.53993 0.61816 0.75673 0.76880 Eigenvalues --- 0.83785 Eigenvectors required to have negative eigenvalues: R8 R19 D36 D5 D38 1 -0.77751 0.21969 0.18901 -0.18253 0.16067 R9 R11 D23 R6 D13 1 -0.15873 0.15183 -0.14973 0.14617 0.14251 Angle between quadratic step and forces= 57.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028201 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81185 0.00002 0.00000 -0.00001 -0.00001 2.81185 R2 2.79268 0.00003 0.00000 0.00002 0.00002 2.79270 R3 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R4 2.81294 -0.00001 0.00000 -0.00002 -0.00002 2.81291 R5 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R6 2.62393 0.00001 0.00000 0.00000 0.00000 2.62393 R7 2.06273 -0.00001 0.00000 -0.00002 -0.00002 2.06271 R8 3.67326 0.00001 0.00000 -0.00021 -0.00021 3.67305 R9 2.66846 -0.00001 0.00000 -0.00003 -0.00003 2.66843 R10 2.05117 0.00000 0.00000 0.00001 0.00001 2.05119 R11 2.62292 0.00005 0.00000 0.00008 0.00008 2.62300 R12 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R13 2.06303 0.00001 0.00000 0.00001 0.00001 2.06304 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 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.70169 0.00000 0.00000 0.00002 0.00002 2.70171 R19 2.78068 0.00000 0.00000 0.00005 0.00005 2.78073 A1 2.01074 0.00001 0.00000 -0.00001 -0.00001 2.01072 A2 2.15255 0.00000 0.00000 -0.00001 -0.00001 2.15254 A3 2.11989 0.00000 0.00000 0.00002 0.00002 2.11991 A4 2.01233 0.00001 0.00000 0.00005 0.00005 2.01237 A5 2.16493 0.00000 0.00000 -0.00002 -0.00002 2.16491 A6 2.10579 0.00000 0.00000 -0.00002 -0.00002 2.10576 A7 2.08774 -0.00001 0.00000 -0.00004 -0.00004 2.08770 A8 2.04567 0.00002 0.00000 0.00002 0.00002 2.04569 A9 1.58658 -0.00001 0.00000 0.00015 0.00015 1.58672 A10 2.11553 -0.00001 0.00000 0.00004 0.00004 2.11557 A11 1.70020 0.00005 0.00000 0.00005 0.00005 1.70025 A12 1.66716 -0.00003 0.00000 -0.00026 -0.00026 1.66690 A13 2.06050 0.00003 0.00000 0.00002 0.00002 2.06052 A14 2.11451 -0.00001 0.00000 -0.00002 -0.00002 2.11449 A15 2.09727 -0.00001 0.00000 -0.00001 -0.00001 2.09725 A16 2.09100 -0.00001 0.00000 0.00002 0.00002 2.09101 A17 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A18 2.10144 0.00001 0.00000 -0.00002 -0.00002 2.10142 A19 2.09838 -0.00002 0.00000 -0.00001 -0.00001 2.09838 A20 2.03309 0.00001 0.00000 0.00000 0.00000 2.03309 A21 2.09271 0.00001 0.00000 -0.00002 -0.00002 2.09269 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 2.24489 0.00001 0.00000 -0.00003 -0.00003 2.24486 A29 2.08076 0.00004 0.00000 0.00001 0.00001 2.08077 D1 -0.07287 -0.00001 0.00000 -0.00022 -0.00022 -0.07309 D2 3.05076 -0.00001 0.00000 -0.00015 -0.00015 3.05061 D3 3.07384 0.00000 0.00000 -0.00028 -0.00028 3.07357 D4 -0.08571 -0.00001 0.00000 -0.00021 -0.00021 -0.08592 D5 -0.41296 0.00001 0.00000 0.00021 0.00021 -0.41275 D6 3.09110 0.00001 0.00000 0.00030 0.00030 3.09140 D7 2.72362 0.00000 0.00000 0.00026 0.00026 2.72388 D8 -0.05551 0.00000 0.00000 0.00035 0.00035 -0.05515 D9 3.12881 0.00000 0.00000 0.00000 0.00000 3.12882 D10 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D11 -0.00735 0.00000 0.00000 -0.00005 -0.00005 -0.00740 D12 -3.13565 0.00000 0.00000 -0.00005 -0.00005 -3.13571 D13 0.53457 0.00000 0.00000 0.00012 0.00012 0.53469 D14 -2.88169 0.00000 0.00000 0.00020 0.00020 -2.88149 D15 -1.19431 -0.00004 0.00000 -0.00001 -0.00001 -1.19433 D16 -2.58972 0.00001 0.00000 0.00006 0.00006 -2.58967 D17 0.27720 0.00000 0.00000 0.00014 0.00014 0.27734 D18 1.96458 -0.00004 0.00000 -0.00008 -0.00008 1.96450 D19 3.13334 0.00000 0.00000 -0.00004 -0.00004 3.13331 D20 -0.01134 0.00000 0.00000 -0.00006 -0.00006 -0.01140 D21 -0.02713 0.00000 0.00000 0.00004 0.00004 -0.02709 D22 3.11137 0.00000 0.00000 0.00001 0.00001 3.11138 D23 -0.51191 0.00000 0.00000 0.00002 0.00002 -0.51189 D24 2.78763 0.00000 0.00000 0.00014 0.00014 2.78777 D25 2.91559 0.00000 0.00000 -0.00006 -0.00006 2.91553 D26 -0.06805 0.00000 0.00000 0.00006 0.00006 -0.06798 D27 1.15130 0.00001 0.00000 0.00021 0.00021 1.15151 D28 -1.83234 0.00001 0.00000 0.00033 0.00033 -1.83201 D29 1.19747 -0.00004 0.00000 -0.00064 -0.00064 1.19683 D30 -0.89751 -0.00003 0.00000 -0.00062 -0.00062 -0.89814 D31 -3.03586 -0.00003 0.00000 -0.00062 -0.00062 -3.03648 D32 0.00409 -0.00001 0.00000 -0.00003 -0.00003 0.00406 D33 -3.00296 -0.00001 0.00000 0.00001 0.00001 -3.00296 D34 2.98935 0.00000 0.00000 -0.00016 -0.00016 2.98920 D35 -0.01770 0.00000 0.00000 -0.00012 -0.00012 -0.01782 D36 0.46931 0.00000 0.00000 -0.00008 -0.00008 0.46924 D37 -3.04710 -0.00001 0.00000 -0.00016 -0.00016 -3.04726 D38 -2.80827 0.00000 0.00000 -0.00012 -0.00012 -2.80839 D39 -0.04150 -0.00001 0.00000 -0.00020 -0.00020 -0.04170 D40 1.85625 -0.00006 0.00000 -0.00038 -0.00038 1.85587 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001090 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-6.080346D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.488 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4778 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3414 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3399 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3885 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0915 -DE/DX = 0.0 ! ! R8 R(3,17) 1.9438 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4121 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0854 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,11) 1.092 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0917 -DE/DX = 0.0 ! ! R14 R(7,13) 1.0793 -DE/DX = 0.0 ! ! R15 R(7,18) 1.0793 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0808 -DE/DX = 0.0 ! ! R17 R(8,19) 1.0812 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4297 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.2067 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.3319 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.4607 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.2979 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.0413 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.6527 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6188 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.2083 -DE/DX = 0.0 ! ! A9 A(2,3,17) 90.9041 -DE/DX = 0.0 ! ! A10 A(4,3,9) 121.2107 -DE/DX = 0.0 ! ! A11 A(4,3,17) 97.4142 -DE/DX = 0.0 ! ! A12 A(9,3,17) 95.5215 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.0581 -DE/DX = 0.0 ! ! A14 A(3,4,10) 121.1524 -DE/DX = 0.0 ! ! A15 A(5,4,10) 120.1644 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8052 -DE/DX = 0.0 ! ! A17 A(4,5,11) 119.336 -DE/DX = 0.0 ! ! A18 A(6,5,11) 120.4036 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.2285 -DE/DX = 0.0 ! ! A20 A(1,6,12) 116.4877 -DE/DX = 0.0 ! ! A21 A(5,6,12) 119.9034 -DE/DX = 0.0 ! ! A22 A(1,7,13) 123.4103 -DE/DX = 0.0 ! ! A23 A(1,7,18) 123.6744 -DE/DX = 0.0 ! ! A24 A(13,7,18) 112.9114 -DE/DX = 0.0 ! ! A25 A(2,8,14) 123.4456 -DE/DX = 0.0 ! ! A26 A(2,8,19) 123.517 -DE/DX = 0.0 ! ! A27 A(14,8,19) 113.0373 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.6227 -DE/DX = 0.0 ! ! A29 A(3,17,15) 119.2189 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -4.175 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 174.7959 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.1183 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -4.9109 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -23.6609 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.107 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 156.0519 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -3.1803 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 179.2678 -DE/DX = 0.0 ! ! D10 D(2,1,7,18) 0.0291 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) -0.4211 -DE/DX = 0.0 ! ! D12 D(6,1,7,18) -179.6598 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 30.6285 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) -165.1087 -DE/DX = 0.0 ! ! D15 D(1,2,3,17) -68.4291 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) -148.3802 -DE/DX = 0.0 ! ! D17 D(8,2,3,9) 15.8826 -DE/DX = 0.0 ! ! D18 D(8,2,3,17) 112.5622 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) 179.5273 -DE/DX = 0.0 ! ! D20 D(1,2,8,19) -0.6499 -DE/DX = 0.0 ! ! D21 D(3,2,8,14) -1.5543 -DE/DX = 0.0 ! ! D22 D(3,2,8,19) 178.2685 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -29.3304 -DE/DX = 0.0 ! ! D24 D(2,3,4,10) 159.7195 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 167.0512 -DE/DX = 0.0 ! ! D26 D(9,3,4,10) -3.8989 -DE/DX = 0.0 ! ! D27 D(17,3,4,5) 65.9646 -DE/DX = 0.0 ! ! D28 D(17,3,4,10) -104.9855 -DE/DX = 0.0 ! ! D29 D(2,3,17,15) 68.6101 -DE/DX = 0.0 ! ! D30 D(4,3,17,15) -51.4237 -DE/DX = 0.0 ! ! D31 D(9,3,17,15) -173.9421 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) 0.2345 -DE/DX = 0.0 ! ! D33 D(3,4,5,11) -172.0571 -DE/DX = 0.0 ! ! D34 D(10,4,5,6) 171.2774 -DE/DX = 0.0 ! ! D35 D(10,4,5,11) -1.0142 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 26.8896 -DE/DX = 0.0 ! ! D37 D(4,5,6,12) -174.5859 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) -160.9023 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) -2.3777 -DE/DX = 0.0 ! ! D40 D(16,15,17,3) 106.3555 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RPM6|ZDO|C8H8O2S1|EM2815|13-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.0315035828,0.3101270484,-0.0193962036|C,-0 .4770945788,-0.9649264695,-0.5935179004|C,0.3901001067,-2.1539000144,- 0.3697540698|C,1.1713402682,-2.2276545075,0.7757676048|C,1.6216006644, -1.0194751921,1.351578226|C,1.2743336478,0.1927333573,0.7715227919|C,- 0.58105264,1.491284348,-0.1896412149|C,-1.6377562567,-1.08034668,-1.25 29023309|H,0.1884234014,-3.0397079475,-0.974858319|H,1.5513718274,-3.1 784313512,1.1359998342|H,2.3415052065,-1.0534613541,2.1719270363|H,1.6 928423204,1.1224967727,1.1616716318|H,-0.2195176004,2.4149940318,0.235 6919159|H,-1.9945358712,-2.0102877695,-1.6725617488|S,2.4968947701,-0. 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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 13 14:54:29 2018.