Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1800. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year\Transition States\Ex 3\DA-endo\TS-endo.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 -2.76105 0.35277 -0.74683 C -1.79691 1.27197 -0.44328 C -0.67043 0.92546 0.3799 C -0.53457 -0.42167 0.84504 C -1.56176 -1.37134 0.47772 C -2.6353 -0.99469 -0.27609 H -3.62597 0.61592 -1.35015 H -1.86775 2.29634 -0.80933 H -1.45157 -2.39692 0.82586 H -3.41456 -1.7094 -0.54102 S 2.07243 -0.32405 -0.31437 O 1.7839 1.14986 -0.26518 O 1.69263 -1.26227 -1.32426 C 0.62111 -0.84733 1.511 H 1.17591 -0.19678 2.16791 H 0.77134 -1.89172 1.73445 C 0.36638 1.86366 0.60221 H 0.9158 1.87729 1.54303 H 0.36079 2.81643 0.07666 Add virtual bond connecting atoms C17 and O12 Dist= 3.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3663 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4328 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4376 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0901 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4316 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.4158 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4463 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.4001 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3648 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.5027 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4298 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.8087 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0782 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0785 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0896 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0881 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.8528 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.4664 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.6783 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.1993 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.7807 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 118.0151 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.1578 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.265 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 120.2004 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9003 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 121.2613 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.4906 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.1789 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.7401 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.0806 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.666 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 118.2944 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.0385 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 128.0049 calculate D2E/DX2 analytically ! ! A20 A(11,12,17) 123.5922 calculate D2E/DX2 analytically ! ! A21 A(4,14,15) 122.0789 calculate D2E/DX2 analytically ! ! A22 A(4,14,16) 120.5243 calculate D2E/DX2 analytically ! ! A23 A(15,14,16) 112.7283 calculate D2E/DX2 analytically ! ! A24 A(3,17,12) 103.7161 calculate D2E/DX2 analytically ! ! A25 A(3,17,18) 120.8721 calculate D2E/DX2 analytically ! ! A26 A(3,17,19) 120.0413 calculate D2E/DX2 analytically ! ! A27 A(12,17,18) 91.3659 calculate D2E/DX2 analytically ! ! A28 A(12,17,19) 96.7745 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 114.1217 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.9855 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 178.8324 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.6009 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.5812 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1793 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.4381 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.6092 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0082 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 2.4165 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 175.3849 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -178.3795 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -5.4111 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.0472 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 172.2122 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -174.0202 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -0.7608 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) -112.061 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) 147.8895 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) -5.7162 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) 60.8337 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) -39.2158 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) 167.1785 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.7042 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.4998 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) -174.0179 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) 6.1861 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,15) 34.548 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,16) -171.4375 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -152.3659 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 1.6486 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1738 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.2194 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.037 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.5698 calculate D2E/DX2 analytically ! ! D35 D(13,11,12,17) 94.2673 calculate D2E/DX2 analytically ! ! D36 D(11,12,17,3) -37.0721 calculate D2E/DX2 analytically ! ! D37 D(11,12,17,18) 85.2146 calculate D2E/DX2 analytically ! ! D38 D(11,12,17,19) -160.2977 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.761048 0.352769 -0.746832 2 6 0 -1.796909 1.271974 -0.443284 3 6 0 -0.670426 0.925456 0.379895 4 6 0 -0.534573 -0.421672 0.845041 5 6 0 -1.561760 -1.371340 0.477721 6 6 0 -2.635299 -0.994689 -0.276089 7 1 0 -3.625968 0.615921 -1.350148 8 1 0 -1.867753 2.296335 -0.809327 9 1 0 -1.451568 -2.396921 0.825855 10 1 0 -3.414556 -1.709404 -0.541019 11 16 0 2.072430 -0.324050 -0.314365 12 8 0 1.783901 1.149863 -0.265179 13 8 0 1.692633 -1.262274 -1.324263 14 6 0 0.621114 -0.847328 1.511001 15 1 0 1.175906 -0.196782 2.167910 16 1 0 0.771339 -1.891723 1.734448 17 6 0 0.366377 1.863655 0.602206 18 1 0 0.915795 1.877288 1.543031 19 1 0 0.360790 2.816431 0.076660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366252 0.000000 3 C 2.442987 1.437589 0.000000 4 C 2.844470 2.474209 1.431632 0.000000 5 C 2.431126 2.809031 2.465627 1.446342 0.000000 6 C 1.432849 2.422522 2.824535 2.449149 1.364764 7 H 1.086888 2.144356 3.438617 3.930926 3.398715 8 H 2.139937 1.090102 2.174201 3.449908 3.898970 9 H 3.427664 3.897533 3.441984 2.177810 1.088649 10 H 2.173014 3.393368 3.914182 3.445826 2.141255 11 S 4.899757 4.187565 3.092979 2.854858 3.864137 12 O 4.639387 3.587316 2.547587 3.012911 4.254622 13 O 4.772532 4.401754 3.643400 3.220705 3.721574 14 C 4.239937 3.762646 2.467841 1.400106 2.471274 15 H 4.929233 4.220570 2.804524 2.174005 3.425075 16 H 4.865414 4.620324 3.442383 2.158124 2.700650 17 C 3.726052 2.474458 1.415839 2.468481 3.768077 18 H 4.592037 3.416228 2.185170 2.806417 4.222173 19 H 4.061237 2.703952 2.175119 3.446360 4.625416 6 7 8 9 10 6 C 0.000000 7 H 2.174648 0.000000 8 H 3.421156 2.491505 0.000000 9 H 2.140503 4.305836 4.987352 0.000000 10 H 1.090067 2.471138 4.302387 2.488844 0.000000 11 S 4.755411 5.867549 4.757778 4.244462 5.663708 12 O 4.912082 5.543369 3.865886 4.923240 5.939314 13 O 4.461083 5.640550 5.060159 3.974472 5.186210 14 C 3.717477 5.325878 4.632602 2.677064 4.608752 15 H 4.597289 6.007929 4.933906 3.680400 5.540637 16 H 4.056120 5.927843 5.565557 2.453993 4.767883 17 C 4.236932 4.615988 2.677867 4.637613 5.326272 18 H 4.916067 5.530745 3.668423 4.938381 5.996629 19 H 4.860619 4.772029 2.453951 5.570007 5.926040 11 12 13 14 15 11 S 0.000000 12 O 1.502694 0.000000 13 O 1.429827 2.635981 0.000000 14 C 2.390000 2.914732 3.059257 0.000000 15 H 2.642280 2.846583 3.687486 1.078209 0.000000 16 H 2.889303 3.778232 3.255872 1.078544 1.795658 17 C 2.921776 1.808654 3.904058 2.870580 2.711488 18 H 3.103806 2.133630 4.322233 2.740692 2.181719 19 H 3.597948 2.218005 4.513560 3.943125 3.757285 16 17 18 19 16 H 0.000000 17 C 3.943200 0.000000 18 H 3.776632 1.089586 0.000000 19 H 5.008346 1.088123 1.827639 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.761048 0.352769 -0.746832 2 6 0 -1.796909 1.271974 -0.443284 3 6 0 -0.670426 0.925456 0.379895 4 6 0 -0.534573 -0.421672 0.845041 5 6 0 -1.561760 -1.371340 0.477721 6 6 0 -2.635299 -0.994689 -0.276089 7 1 0 -3.625968 0.615921 -1.350148 8 1 0 -1.867753 2.296335 -0.809327 9 1 0 -1.451568 -2.396921 0.825855 10 1 0 -3.414556 -1.709404 -0.541019 11 16 0 2.072430 -0.324050 -0.314365 12 8 0 1.783901 1.149863 -0.265179 13 8 0 1.692633 -1.262274 -1.324263 14 6 0 0.621114 -0.847328 1.511001 15 1 0 1.175906 -0.196782 2.167910 16 1 0 0.771339 -1.891723 1.734448 17 6 0 0.366377 1.863655 0.602206 18 1 0 0.915795 1.877288 1.543031 19 1 0 0.360790 2.816431 0.076660 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6962907 0.8075814 0.6985788 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.217624332886 0.666637246969 -1.411307689585 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.395665469394 2.403682747741 -0.837685101400 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 -1.266921181233 1.748858383191 0.717897766943 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.010196509214 -0.796844632229 1.596896318750 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 -2.951298832541 -2.591456846506 0.902762115618 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 -4.979993453784 -1.879689375883 -0.521732340612 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -6.852086202640 1.163922645968 -2.551409701173 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -3.529541005278 4.339444514322 -1.529406124260 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.743066353046 -4.529524087508 1.560640033164 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -6.452575926003 -3.230304819859 -1.022377484998 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 S11 Shell 11 SPD 6 bf 29 - 37 3.916325209580 -0.612366353374 -0.594063498075 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 O12 Shell 12 SP 6 bf 38 - 41 3.371084738007 2.172925622933 -0.501115428503 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 O13 Shell 13 SP 6 bf 42 - 45 3.198612689905 -2.385352682263 -2.502494140224 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 1.173735323760 -1.601218149820 2.855378334206 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 2.222140405637 -0.371864493359 4.096756438434 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 1.457619205451 -3.574838706972 3.277631969421 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 0.692352746099 3.521797326364 1.138004673270 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.730602301535 3.547559843516 2.915906262243 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 0.681795052936 5.322283033563 0.144866663037 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 342.1188666450 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) = -0.946416775736E-02 A.U. after 23 cycles NFock= 22 Conv=0.42D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.41D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.06D-04 Max=5.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.00D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=4.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=6.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.64D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.37D-07 Max=6.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.80D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=4.39D-08 Max=4.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.96D-09 Max=8.97D-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 -- -1.16389 -1.09693 -1.07469 -1.00759 -0.98222 Alpha occ. eigenvalues -- -0.89803 -0.84633 -0.77638 -0.76262 -0.71365 Alpha occ. eigenvalues -- -0.62989 -0.60711 -0.58838 -0.57920 -0.55114 Alpha occ. eigenvalues -- -0.53691 -0.52115 -0.51444 -0.50838 -0.49507 Alpha occ. eigenvalues -- -0.47683 -0.46053 -0.44715 -0.43261 -0.42848 Alpha occ. eigenvalues -- -0.39243 -0.36692 -0.34780 -0.29902 Alpha virt. eigenvalues -- -0.02912 -0.01850 0.01503 0.03015 0.04650 Alpha virt. eigenvalues -- 0.08883 0.10184 0.14605 0.15023 0.17140 Alpha virt. eigenvalues -- 0.17758 0.17845 0.18575 0.19427 0.20079 Alpha virt. eigenvalues -- 0.20284 0.21126 0.21673 0.22057 0.22752 Alpha virt. eigenvalues -- 0.23178 0.23334 0.24295 0.25334 0.26417 Alpha virt. eigenvalues -- 0.27022 0.27748 0.30676 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16389 -1.09693 -1.07469 -1.00759 -0.98222 1 1 C 1S 0.01541 0.27157 -0.19186 -0.33806 0.22033 2 1PX 0.00873 0.09275 -0.05100 -0.02330 0.06269 3 1PY -0.00139 -0.01676 0.01760 0.06772 0.11996 4 1PZ 0.00489 0.06069 -0.03663 -0.03396 0.00224 5 2 C 1S 0.02523 0.31039 -0.16812 -0.09117 0.39501 6 1PX 0.01069 0.02866 0.01910 0.14650 0.01040 7 1PY -0.00930 -0.09491 0.06215 0.08805 0.00393 8 1PZ 0.00659 0.04608 -0.01095 0.06154 0.00652 9 3 C 1S 0.07138 0.39472 -0.09367 0.31006 0.22293 10 1PX 0.02381 -0.01674 0.08028 0.16386 -0.04517 11 1PY -0.01945 -0.06012 0.04159 0.04306 0.20526 12 1PZ 0.00254 -0.01009 0.02095 0.07643 -0.09745 13 4 C 1S 0.09031 0.37627 -0.12048 0.23467 -0.35724 14 1PX 0.02982 -0.03911 0.06529 0.13936 -0.03008 15 1PY 0.00856 0.05117 0.01037 0.08951 0.17182 16 1PZ -0.01035 -0.04827 0.03122 0.04934 -0.05335 17 5 C 1S 0.03400 0.29323 -0.17929 -0.16505 -0.35558 18 1PX 0.01421 0.00523 0.02166 0.14261 -0.06667 19 1PY 0.01433 0.10854 -0.05409 -0.01057 -0.01992 20 1PZ 0.00065 -0.02774 0.02738 0.08707 -0.03407 21 6 C 1S 0.01712 0.27242 -0.19733 -0.37258 -0.10643 22 1PX 0.00945 0.08130 -0.04641 -0.02263 -0.07926 23 1PY 0.00467 0.06540 -0.04160 -0.05818 0.09810 24 1PZ 0.00355 0.03001 -0.01621 0.00272 -0.07622 25 7 H 1S 0.00308 0.07625 -0.05880 -0.12865 0.09044 26 8 H 1S 0.00726 0.09715 -0.04896 -0.01305 0.18331 27 9 H 1S 0.01155 0.08682 -0.05429 -0.04828 -0.16376 28 10 H 1S 0.00358 0.07724 -0.06125 -0.14391 -0.04364 29 11 S 1S 0.60755 -0.03165 0.11411 -0.06808 -0.01705 30 1PX -0.14464 -0.01896 -0.01354 -0.03326 0.01482 31 1PY -0.02741 0.15727 0.36953 -0.11529 -0.00253 32 1PZ -0.19781 0.11028 0.12942 0.02492 -0.04946 33 1D 0 -0.00222 -0.01576 -0.04021 0.01546 0.00188 34 1D+1 0.02135 -0.01215 -0.01465 -0.00208 0.00546 35 1D-1 0.06953 -0.02303 -0.02809 0.00344 0.00823 36 1D+2 -0.06084 -0.00100 -0.03552 0.02438 -0.00205 37 1D-2 0.00882 -0.01656 -0.03307 0.00607 -0.00106 38 12 O 1S 0.31430 0.22218 0.64601 -0.20137 0.03936 39 1PX 0.00303 -0.03293 0.01672 -0.09140 -0.04105 40 1PY -0.19363 -0.04161 -0.18207 0.09821 0.03300 41 1PZ -0.02080 0.03468 0.02430 0.05119 0.00996 42 13 O 1S 0.55047 -0.25807 -0.39063 0.06064 0.06773 43 1PX 0.06055 -0.03424 -0.03905 -0.00546 0.00984 44 1PY 0.20866 -0.05212 -0.04324 -0.01010 0.01195 45 1PZ 0.19807 -0.06121 -0.08351 0.01465 -0.00012 46 14 C 1S 0.08533 0.16547 -0.00574 0.24902 -0.33154 47 1PX 0.00284 -0.07417 0.03444 -0.05735 0.10555 48 1PY 0.01826 0.04524 0.01511 0.05966 0.00521 49 1PZ -0.04165 -0.04439 0.00848 -0.02980 0.04631 50 15 H 1S 0.03743 0.06799 0.01625 0.11739 -0.11213 51 16 H 1S 0.02983 0.05146 -0.00915 0.08221 -0.14772 52 17 C 1S 0.04942 0.22297 0.05611 0.38684 0.27129 53 1PX 0.00276 -0.05011 0.06175 -0.06989 -0.07074 54 1PY -0.03550 -0.07877 -0.02078 -0.06613 0.00478 55 1PZ -0.00782 -0.01679 -0.01218 0.01444 -0.04055 56 18 H 1S 0.02447 0.09019 0.03963 0.16903 0.08485 57 19 H 1S 0.01213 0.07824 0.01966 0.14503 0.13881 6 7 8 9 10 O O O O O Eigenvalues -- -0.89803 -0.84633 -0.77638 -0.76262 -0.71365 1 1 C 1S -0.18691 0.34826 0.03419 -0.16554 -0.21253 2 1PX -0.06872 -0.12137 -0.07831 0.05892 0.05932 3 1PY -0.21275 -0.09449 -0.22827 0.05229 -0.12499 4 1PZ 0.02102 -0.04688 0.02222 0.01954 0.07361 5 2 C 1S -0.31223 -0.12194 -0.24370 0.17592 0.10581 6 1PX 0.10005 -0.18333 0.09007 0.08682 0.22382 7 1PY 0.03948 -0.02898 -0.12212 0.14324 0.07028 8 1PZ 0.04553 -0.10665 0.09621 0.01214 0.11532 9 3 C 1S 0.02074 -0.23865 0.25396 -0.00978 0.18738 10 1PX 0.16234 0.15804 0.07950 -0.06003 -0.11019 11 1PY 0.13152 0.08910 -0.16070 0.23209 0.07357 12 1PZ 0.05037 0.06626 0.10845 -0.09664 -0.10034 13 4 C 1S -0.16340 -0.13198 0.07124 -0.23049 -0.15404 14 1PX -0.11806 0.23399 0.04570 0.03127 0.11982 15 1PY 0.00582 -0.05503 0.30813 -0.10137 0.13324 16 1PZ -0.06095 0.14380 -0.06361 0.02411 0.05132 17 5 C 1S 0.26251 -0.21298 -0.27601 0.13920 -0.13642 18 1PX -0.17902 -0.07939 -0.08570 -0.11976 -0.21350 19 1PY -0.04215 -0.05171 0.12417 -0.14556 -0.04965 20 1PZ -0.09319 -0.03823 -0.08739 -0.03658 -0.11304 21 6 C 1S 0.34225 0.21368 0.17380 0.06905 0.22067 22 1PX 0.04928 -0.16091 -0.12187 0.05298 -0.06795 23 1PY -0.13669 0.10309 0.08720 -0.16764 -0.13947 24 1PZ 0.07041 -0.12871 -0.09795 0.07887 0.00061 25 7 H 1S -0.08831 0.21414 0.01302 -0.10165 -0.16947 26 8 H 1S -0.13076 -0.04100 -0.20355 0.15571 0.05617 27 9 H 1S 0.11303 -0.07666 -0.21624 0.13078 -0.06801 28 10 H 1S 0.17445 0.14219 0.10997 0.06251 0.18725 29 11 S 1S -0.07427 0.01130 0.22967 0.40079 -0.24904 30 1PX 0.00514 -0.03660 0.00375 0.01985 -0.01829 31 1PY -0.02208 -0.05664 0.03900 0.01658 -0.00127 32 1PZ -0.04672 0.07360 0.03026 0.08239 0.00132 33 1D 0 0.00527 0.00925 -0.00687 -0.00464 0.00075 34 1D+1 0.00538 -0.00574 -0.00323 -0.00587 -0.00132 35 1D-1 0.01095 0.00134 -0.00757 -0.01255 -0.00445 36 1D+2 0.00429 0.01344 -0.00237 -0.00133 -0.00478 37 1D-2 -0.00095 0.00172 -0.00499 -0.00245 0.00224 38 12 O 1S 0.07021 -0.03998 -0.26229 -0.35886 0.21034 39 1PX -0.08855 -0.06923 0.06093 0.07815 0.00800 40 1PY 0.09387 0.05832 -0.19998 -0.23698 0.09776 41 1PZ 0.04514 0.07409 -0.02661 -0.01672 -0.04294 42 13 O 1S 0.09938 -0.00383 -0.22183 -0.36849 0.24374 43 1PX 0.00372 -0.00990 0.01932 0.04223 -0.04368 44 1PY -0.00083 -0.01390 0.06577 0.10454 -0.10700 45 1PZ -0.01001 0.01944 0.06312 0.13239 -0.10684 46 14 C 1S -0.28797 0.38445 -0.12106 0.13601 0.25892 47 1PX 0.03546 0.06716 0.02428 0.14444 0.12203 48 1PY -0.00656 0.00612 0.13080 -0.06700 -0.01367 49 1PZ 0.01620 0.05673 -0.05063 0.04566 0.13866 50 15 H 1S -0.11616 0.22883 -0.02734 0.10480 0.19929 51 16 H 1S -0.12552 0.18788 -0.13490 0.12134 0.16028 52 17 C 1S 0.39994 0.21805 -0.10768 0.04770 -0.21438 53 1PX 0.02144 0.10239 -0.12684 -0.12377 -0.11042 54 1PY 0.03125 0.05328 -0.16248 0.05973 -0.12032 55 1PZ 0.00422 0.05819 0.05045 0.00214 -0.10763 56 18 H 1S 0.18609 0.16733 -0.06674 -0.00776 -0.18599 57 19 H 1S 0.19487 0.10956 -0.15224 0.05222 -0.13388 11 12 13 14 15 O O O O O Eigenvalues -- -0.62989 -0.60711 -0.58838 -0.57920 -0.55114 1 1 C 1S -0.05599 -0.02416 0.13489 -0.13769 0.02221 2 1PX 0.30528 0.06599 -0.07972 0.05080 -0.14625 3 1PY -0.05612 0.29198 0.00740 -0.02454 0.08273 4 1PZ 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0.93931 25 7 H 1S 0.84673 26 8 H 1S 0.86363 27 9 H 1S 0.83913 28 10 H 1S 0.86112 29 11 S 1S 1.87745 30 1PX 0.89526 31 1PY 0.77684 32 1PZ 0.83464 33 1D 0 0.06689 34 1D+1 0.02647 35 1D-1 0.14573 36 1D+2 0.14499 37 1D-2 0.06110 38 12 O 1S 1.88761 39 1PX 1.57955 40 1PY 1.42943 41 1PZ 1.71956 42 13 O 1S 1.87587 43 1PX 1.65916 44 1PY 1.50283 45 1PZ 1.56511 46 14 C 1S 1.12881 47 1PX 1.11523 48 1PY 1.16593 49 1PZ 1.16993 50 15 H 1S 0.83367 51 16 H 1S 0.82908 52 17 C 1S 1.13979 53 1PX 0.84791 54 1PY 0.99906 55 1PZ 0.98625 56 18 H 1S 0.86127 57 19 H 1S 0.85811 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.235893 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.046045 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.243352 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.776590 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.258355 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.045621 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846731 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863628 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839127 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861121 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.829371 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.616164 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.602962 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.579896 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.833674 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829078 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.973009 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861269 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.858114 Mulliken charges: 1 1 C -0.235893 2 C -0.046045 3 C -0.243352 4 C 0.223410 5 C -0.258355 6 C -0.045621 7 H 0.153269 8 H 0.136372 9 H 0.160873 10 H 0.138879 11 S 1.170629 12 O -0.616164 13 O -0.602962 14 C -0.579896 15 H 0.166326 16 H 0.170922 17 C 0.026991 18 H 0.138731 19 H 0.141886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.082624 2 C 0.090327 3 C -0.243352 4 C 0.223410 5 C -0.097482 6 C 0.093258 11 S 1.170629 12 O -0.616164 13 O -0.602962 14 C -0.242648 17 C 0.307608 APT charges: 1 1 C -0.235893 2 C -0.046045 3 C -0.243352 4 C 0.223410 5 C -0.258355 6 C -0.045621 7 H 0.153269 8 H 0.136372 9 H 0.160873 10 H 0.138879 11 S 1.170629 12 O -0.616164 13 O -0.602962 14 C -0.579896 15 H 0.166326 16 H 0.170922 17 C 0.026991 18 H 0.138731 19 H 0.141886 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082624 2 C 0.090327 3 C -0.243352 4 C 0.223410 5 C -0.097482 6 C 0.093258 11 S 1.170629 12 O -0.616164 13 O -0.602962 14 C -0.242648 17 C 0.307608 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5057 Y= 1.8654 Z= 2.3346 Tot= 3.0308 N-N= 3.421188666450D+02 E-N=-6.128534853631D+02 KE=-3.439165583501D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.163885 -0.900788 2 O -1.096925 -1.075955 3 O -1.074687 -0.902689 4 O -1.007585 -1.000321 5 O -0.982218 -1.001863 6 O -0.898034 -0.904194 7 O -0.846333 -0.865683 8 O -0.776381 -0.745521 9 O -0.762616 -0.685461 10 O -0.713646 -0.700299 11 O -0.629886 -0.620025 12 O -0.607115 -0.575906 13 O -0.588381 -0.523717 14 O -0.579204 -0.543999 15 O -0.551141 -0.430743 16 O -0.536906 -0.444836 17 O -0.521153 -0.520930 18 O -0.514438 -0.490545 19 O -0.508385 -0.446695 20 O -0.495070 -0.492760 21 O -0.476830 -0.419234 22 O -0.460531 -0.399407 23 O -0.447151 -0.398123 24 O -0.432608 -0.442146 25 O -0.428476 -0.286653 26 O -0.392430 -0.354201 27 O -0.366923 -0.367665 28 O -0.347800 -0.327245 29 O -0.299024 -0.328224 30 V -0.029115 -0.252177 31 V -0.018502 -0.197399 32 V 0.015028 -0.138386 33 V 0.030154 -0.273867 34 V 0.046496 -0.193822 35 V 0.088834 -0.089302 36 V 0.101841 -0.205803 37 V 0.146052 -0.203333 38 V 0.150228 -0.212065 39 V 0.171396 -0.220736 40 V 0.177585 -0.191484 41 V 0.178455 -0.250939 42 V 0.185748 -0.205896 43 V 0.194273 -0.216366 44 V 0.200790 -0.244600 45 V 0.202842 -0.229044 46 V 0.211259 -0.233661 47 V 0.216726 -0.243446 48 V 0.220572 -0.242469 49 V 0.227519 -0.222383 50 V 0.231781 -0.208343 51 V 0.233341 -0.235826 52 V 0.242953 -0.253229 53 V 0.253344 -0.066848 54 V 0.264172 -0.119352 55 V 0.270225 -0.106601 56 V 0.277483 -0.102075 57 V 0.306762 -0.034982 Total kinetic energy from orbitals=-3.439165583501D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 110.843 1.561 119.233 8.870 1.103 64.372 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 0.000001619 -0.000002029 0.000011702 2 6 -0.000006845 0.000021290 -0.000017471 3 6 -0.000003132 0.000006147 -0.000003500 4 6 -0.000044096 -0.000026887 -0.000011321 5 6 -0.000003159 -0.000019610 0.000008321 6 6 -0.000003500 0.000007099 0.000001285 7 1 0.000002770 0.000001590 -0.000009449 8 1 -0.000004600 -0.000005853 0.000006938 9 1 -0.000001369 0.000010087 0.000002469 10 1 0.000000953 -0.000003200 -0.000000100 11 16 -0.016436848 -0.005989290 0.020696604 12 8 -0.020739523 0.010495363 0.012682007 13 8 0.000007996 0.000007096 -0.000004202 14 6 0.016491577 0.005898412 -0.020667020 15 1 -0.000002312 0.000014123 0.000007483 16 1 -0.000005498 0.000006531 -0.000012894 17 6 0.020737113 -0.010399943 -0.012683451 18 1 0.000011097 -0.000009752 -0.000006847 19 1 -0.000002243 -0.000011173 -0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.020739523 RMS 0.007093926 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.073497553 RMS 0.015178586 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.23592 0.00821 0.00994 0.01106 0.01206 Eigenvalues --- 0.01536 0.01679 0.02139 0.02223 0.02427 Eigenvalues --- 0.02774 0.02994 0.03234 0.03479 0.05011 Eigenvalues --- 0.05815 0.06809 0.07377 0.08487 0.09676 Eigenvalues --- 0.10096 0.10899 0.10964 0.11180 0.11374 Eigenvalues --- 0.12605 0.14668 0.15096 0.15181 0.16471 Eigenvalues --- 0.17201 0.22127 0.25774 0.26303 0.26459 Eigenvalues --- 0.26780 0.27294 0.27498 0.27942 0.28126 Eigenvalues --- 0.32204 0.39358 0.42607 0.45856 0.47644 Eigenvalues --- 0.50101 0.60534 0.61462 0.66497 0.69289 Eigenvalues --- 0.80348 Eigenvectors required to have negative eigenvalues: R15 R13 R9 A20 D20 1 0.56068 -0.33647 -0.24336 0.24142 0.22070 D27 D17 A28 R7 D29 1 -0.21699 0.18606 -0.18452 -0.17944 -0.15501 RFO step: Lambda0=3.268697779D-02 Lambda=-2.57196611D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.710 Iteration 1 RMS(Cart)= 0.04238780 RMS(Int)= 0.00417445 Iteration 2 RMS(Cart)= 0.00648773 RMS(Int)= 0.00084282 Iteration 3 RMS(Cart)= 0.00000725 RMS(Int)= 0.00084281 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00084281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58184 0.00148 0.00000 -0.01904 -0.01905 2.56279 R2 2.70769 0.00332 0.00000 0.02295 0.02292 2.73061 R3 2.05392 0.00000 0.00000 0.00017 0.00017 2.05409 R4 2.71665 -0.00186 0.00000 0.02942 0.02943 2.74608 R5 2.05999 -0.00001 0.00000 0.00045 0.00045 2.06044 R6 2.70539 -0.01399 0.00000 0.02802 0.02805 2.73344 R7 2.67555 -0.01269 0.00000 -0.05915 -0.05915 2.61640 R8 2.73319 -0.00132 0.00000 0.02600 0.02601 2.75920 R9 2.64582 0.00197 0.00000 -0.04112 -0.04112 2.60470 R10 2.57903 0.00187 0.00000 -0.01791 -0.01793 2.56110 R11 2.05725 -0.00001 0.00000 0.00068 0.00068 2.05793 R12 2.05993 0.00000 0.00000 -0.00011 -0.00011 2.05981 R13 2.83968 0.00204 0.00000 -0.08432 -0.08432 2.75536 R14 2.70198 0.00000 0.00000 -0.00995 -0.00995 2.69203 R15 3.41786 -0.04692 0.00000 0.23607 0.23607 3.65393 R16 2.03752 0.00001 0.00000 0.00219 0.00219 2.03971 R17 2.03815 -0.00001 0.00000 0.00318 0.00318 2.04134 R18 2.05902 0.00000 0.00000 -0.00757 -0.00757 2.05145 R19 2.05625 -0.00001 0.00000 -0.00608 -0.00608 2.05018 A1 2.09183 0.00000 0.00000 0.00204 0.00200 2.09382 A2 2.11999 0.00001 0.00000 0.00676 0.00678 2.12677 A3 2.07133 -0.00001 0.00000 -0.00878 -0.00876 2.06257 A4 2.11533 -0.00536 0.00000 0.00833 0.00833 2.12366 A5 2.10802 0.00266 0.00000 0.00485 0.00484 2.11287 A6 2.05975 0.00267 0.00000 -0.01323 -0.01323 2.04652 A7 2.07970 0.00613 0.00000 -0.01209 -0.01207 2.06762 A8 2.09902 0.02721 0.00000 -0.00093 -0.00099 2.09803 A9 2.09789 -0.03409 0.00000 0.01126 0.01118 2.10907 A10 2.05775 0.00274 0.00000 -0.00622 -0.00618 2.05157 A11 2.11641 -0.01828 0.00000 0.01328 0.01326 2.12967 A12 2.10296 0.01462 0.00000 -0.00739 -0.00742 2.09554 A13 2.11497 -0.00410 0.00000 0.00681 0.00680 2.12177 A14 2.05495 0.00204 0.00000 -0.01117 -0.01117 2.04378 A15 2.11326 0.00207 0.00000 0.00436 0.00437 2.11762 A16 2.10602 0.00037 0.00000 0.00090 0.00085 2.10687 A17 2.06463 -0.00020 0.00000 -0.00800 -0.00798 2.05665 A18 2.11252 -0.00019 0.00000 0.00710 0.00713 2.11965 A19 2.23411 -0.00001 0.00000 0.04997 0.04997 2.28408 A20 2.15709 -0.07350 0.00000 0.00855 0.00855 2.16564 A21 2.13068 -0.00001 0.00000 0.02026 0.01912 2.14980 A22 2.10355 -0.00001 0.00000 0.01401 0.01287 2.11642 A23 1.96748 0.00001 0.00000 -0.00177 -0.00297 1.96451 A24 1.81019 -0.05631 0.00000 -0.06017 -0.05910 1.75109 A25 2.10962 0.00511 0.00000 0.03937 0.03446 2.14408 A26 2.09512 0.00522 0.00000 0.01639 0.01367 2.10879 A27 1.59464 0.00001 0.00000 -0.08767 -0.08646 1.50818 A28 1.68903 0.04241 0.00000 0.01256 0.01312 1.70215 A29 1.99180 -0.00274 0.00000 0.00374 0.00076 1.99256 D1 -0.03465 -0.00287 0.00000 -0.00252 -0.00252 -0.03718 D2 3.12121 -0.00012 0.00000 0.00190 0.00195 3.12316 D3 3.11717 -0.00238 0.00000 -0.00464 -0.00467 3.11250 D4 -0.01014 0.00037 0.00000 -0.00021 -0.00020 -0.01034 D5 0.00313 -0.00222 0.00000 -0.00344 -0.00347 -0.00034 D6 -3.13179 0.00109 0.00000 -0.00257 -0.00260 -3.13438 D7 3.13477 -0.00270 0.00000 -0.00129 -0.00131 3.13347 D8 -0.00014 0.00061 0.00000 -0.00042 -0.00044 -0.00058 D9 0.04218 0.00749 0.00000 0.00887 0.00884 0.05101 D10 3.06104 -0.00193 0.00000 -0.00672 -0.00662 3.05443 D11 -3.11331 0.00481 0.00000 0.00470 0.00466 -3.10865 D12 -0.09444 -0.00460 0.00000 -0.01089 -0.01079 -0.10523 D13 -0.01828 -0.00675 0.00000 -0.00942 -0.00936 -0.02763 D14 3.00567 -0.01467 0.00000 -0.01318 -0.01315 2.99252 D15 -3.03723 -0.00174 0.00000 0.00704 0.00709 -3.03014 D16 -0.01328 -0.00966 0.00000 0.00327 0.00329 -0.00998 D17 -1.95583 -0.03196 0.00000 -0.01259 -0.01299 -1.96882 D18 2.58116 0.00283 0.00000 0.11937 0.12043 2.70159 D19 -0.09977 -0.01552 0.00000 -0.03075 -0.03130 -0.13107 D20 1.06175 -0.03858 0.00000 -0.03000 -0.03048 1.03127 D21 -0.68445 -0.00378 0.00000 0.10195 0.10294 -0.58150 D22 2.91782 -0.02214 0.00000 -0.04816 -0.04879 2.86902 D23 -0.01229 0.00165 0.00000 0.00419 0.00423 -0.00806 D24 3.13286 -0.00104 0.00000 0.00564 0.00565 3.13851 D25 -3.03719 0.01181 0.00000 0.00647 0.00649 -3.03069 D26 0.10797 0.00913 0.00000 0.00792 0.00791 0.11588 D27 0.60298 0.00450 0.00000 -0.09459 -0.09474 0.50824 D28 -2.99215 0.00450 0.00000 -0.00937 -0.00919 -3.00134 D29 -2.65929 -0.00449 0.00000 -0.09832 -0.09850 -2.75778 D30 0.02877 -0.00449 0.00000 -0.01310 -0.01295 0.01582 D31 0.02049 0.00283 0.00000 0.00252 0.00250 0.02299 D32 -3.12797 -0.00056 0.00000 0.00157 0.00154 -3.12643 D33 -3.12479 0.00561 0.00000 0.00099 0.00099 -3.12379 D34 0.00994 0.00221 0.00000 0.00004 0.00003 0.00997 D35 1.64528 0.00002 0.00000 0.03940 0.03940 1.68467 D36 -0.64703 -0.00301 0.00000 0.00825 0.00598 -0.64105 D37 1.48728 -0.00793 0.00000 0.01179 0.01408 1.50136 D38 -2.79772 -0.00729 0.00000 0.00418 0.00416 -2.79356 Item Value Threshold Converged? Maximum Force 0.073498 0.000450 NO RMS Force 0.015179 0.000300 NO Maximum Displacement 0.173065 0.001800 NO RMS Displacement 0.044280 0.001200 NO Predicted change in Energy= 3.190629D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.755438 0.363786 -0.751342 2 6 0 -1.818275 1.289791 -0.429720 3 6 0 -0.680275 0.963021 0.412816 4 6 0 -0.523666 -0.403516 0.860412 5 6 0 -1.546846 -1.365989 0.462093 6 6 0 -2.611935 -0.998383 -0.291055 7 1 0 -3.621760 0.611541 -1.359306 8 1 0 -1.899946 2.318521 -0.781690 9 1 0 -1.420211 -2.393284 0.800569 10 1 0 -3.381876 -1.715570 -0.575573 11 16 0 2.034977 -0.368461 -0.311843 12 8 0 1.793019 1.069150 -0.285289 13 8 0 1.690859 -1.353856 -1.281355 14 6 0 0.611528 -0.833063 1.513610 15 1 0 1.221524 -0.185961 2.125328 16 1 0 0.772533 -1.879351 1.728671 17 6 0 0.312151 1.901821 0.637974 18 1 0 0.944426 1.890181 1.520343 19 1 0 0.319636 2.843132 0.098620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356171 0.000000 3 C 2.453701 1.453165 0.000000 4 C 2.857851 2.491534 1.446477 0.000000 5 C 2.434181 2.814635 2.485490 1.460106 0.000000 6 C 1.444979 2.425874 2.841452 2.457766 1.355278 7 H 1.086976 2.139325 3.451997 3.944069 3.396084 8 H 2.133958 1.090339 2.179867 3.464121 3.904777 9 H 3.434049 3.903473 3.458705 2.183243 1.089008 10 H 2.178771 3.390916 3.930701 3.457297 2.136888 11 S 4.865945 4.196575 3.109754 2.814617 3.797828 12 O 4.626359 3.620909 2.572119 2.974627 4.200378 13 O 4.795911 4.475284 3.722958 3.224040 3.677294 14 C 4.230711 3.766561 2.471118 1.378348 2.459325 15 H 4.938995 4.236329 2.805298 2.166340 3.438414 16 H 4.860938 4.627570 3.452711 2.147579 2.692078 17 C 3.702141 2.460338 1.384540 2.462245 3.763693 18 H 4.602111 3.434491 2.173912 2.802115 4.234261 19 H 4.040504 2.694935 2.152524 3.439798 4.618719 6 7 8 9 10 6 C 0.000000 7 H 2.180083 0.000000 8 H 3.427755 2.492401 0.000000 9 H 2.134853 4.305909 4.993475 0.000000 10 H 1.090007 2.467231 4.302614 2.490219 0.000000 11 S 4.689460 5.835774 4.787927 4.156404 5.588072 12 O 4.866040 5.539200 3.930054 4.846894 5.883745 13 O 4.429570 5.665049 5.160416 3.885045 5.134355 14 C 3.697954 5.316131 4.637713 2.659075 4.592469 15 H 4.603731 6.019641 4.946388 3.688635 5.552104 16 H 4.038567 5.920301 5.573705 2.435905 4.753470 17 C 4.221914 4.596694 2.661288 4.634161 5.310748 18 H 4.926730 5.547734 3.684194 4.945468 6.009258 19 H 4.848010 4.758166 2.444730 5.562361 5.910794 11 12 13 14 15 11 S 0.000000 12 O 1.458072 0.000000 13 O 1.424561 2.621744 0.000000 14 C 2.361005 2.872346 3.041054 0.000000 15 H 2.575813 2.777226 3.631769 1.079368 0.000000 16 H 2.835534 3.713635 3.190569 1.080228 1.796246 17 C 3.004075 1.933579 4.022946 2.887206 2.719929 18 H 3.106070 2.157431 4.350913 2.743524 2.180172 19 H 3.664042 2.337789 4.625937 3.949913 3.754510 16 17 18 19 16 H 0.000000 17 C 3.962176 0.000000 18 H 3.779196 1.085580 0.000000 19 H 5.016377 1.084907 1.822025 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.760755 0.257566 -0.758674 2 6 0 -1.853676 1.225445 -0.476507 3 6 0 -0.702776 0.968504 0.372670 4 6 0 -0.499635 -0.374172 0.870914 5 6 0 -1.491727 -1.384213 0.513870 6 6 0 -2.570816 -1.080698 -0.247854 7 1 0 -3.636755 0.453432 -1.371680 8 1 0 -1.970444 2.236834 -0.866756 9 1 0 -1.330110 -2.393202 0.890379 10 1 0 -3.317547 -1.833111 -0.501592 11 16 0 2.052644 -0.299440 -0.313295 12 8 0 1.763386 1.129401 -0.340038 13 8 0 1.738149 -1.331701 -1.243298 14 6 0 0.651244 -0.741037 1.534789 15 1 0 1.241494 -0.051467 2.118856 16 1 0 0.847441 -1.772546 1.788537 17 6 0 0.258800 1.947321 0.557711 18 1 0 0.893966 1.989981 1.437044 19 1 0 0.233421 2.867226 -0.016881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6767748 0.8169182 0.6998605 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 342.1697277414 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: "H:\3rd year\Transition States\Ex 3\DA-endo\TS-endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999660 0.022929 -0.001027 -0.012388 Ang= 2.99 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) = -0.595059555917E-02 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9998 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 -0.000775270 -0.002249835 0.000178099 2 6 0.001835031 0.001078216 0.000579358 3 6 -0.003864985 -0.002608073 -0.001563355 4 6 -0.006672677 -0.000349672 -0.001219738 5 6 0.002490728 0.000554732 0.001421140 6 6 -0.001464456 0.001501912 -0.001480450 7 1 -0.000060289 -0.000047004 -0.000105835 8 1 0.000070440 0.000056382 0.000061432 9 1 -0.000016417 -0.000058865 0.000078650 10 1 -0.000013657 0.000032734 -0.000019319 11 16 -0.004690774 -0.009400771 0.009494530 12 8 -0.007087407 0.012466584 0.003198686 13 8 0.000039826 -0.000770920 -0.001298724 14 6 0.011558429 0.000928522 -0.008379797 15 1 -0.000125693 0.000669807 0.000984979 16 1 -0.000629588 -0.000455200 0.001097466 17 6 0.007250762 -0.001346885 -0.002649726 18 1 0.001443448 -0.000737402 -0.000586441 19 1 0.000712550 0.000735737 0.000209046 ------------------------------------------------------------------- Cartesian Forces: Max 0.012466584 RMS 0.003718431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.026311345 RMS 0.005508663 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.22780 0.00820 0.00987 0.01146 0.01221 Eigenvalues --- 0.01589 0.01655 0.02157 0.02222 0.02424 Eigenvalues --- 0.02767 0.02991 0.03176 0.03478 0.04985 Eigenvalues --- 0.05870 0.06708 0.07457 0.08507 0.09696 Eigenvalues --- 0.10104 0.10900 0.10965 0.11180 0.11383 Eigenvalues --- 0.12709 0.14678 0.15075 0.15144 0.16332 Eigenvalues --- 0.17034 0.22133 0.25772 0.26303 0.26460 Eigenvalues --- 0.26780 0.27291 0.27497 0.27943 0.28126 Eigenvalues --- 0.32288 0.39395 0.42603 0.45891 0.47603 Eigenvalues --- 0.50135 0.60537 0.61487 0.66841 0.69275 Eigenvalues --- 0.80606 Eigenvectors required to have negative eigenvalues: R15 R13 R9 D20 A20 1 0.56618 -0.32059 -0.23996 0.23124 0.22891 D27 D17 A28 R7 D29 1 -0.22073 0.19182 -0.18851 -0.17383 -0.15577 RFO step: Lambda0=6.427759417D-03 Lambda=-5.97888239D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.994 Iteration 1 RMS(Cart)= 0.04252598 RMS(Int)= 0.00703647 Iteration 2 RMS(Cart)= 0.01119522 RMS(Int)= 0.00099266 Iteration 3 RMS(Cart)= 0.00000896 RMS(Int)= 0.00099265 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56279 0.00217 0.00000 -0.00512 -0.00512 2.55767 R2 2.73061 0.00007 0.00000 0.00648 0.00648 2.73709 R3 2.05409 0.00010 0.00000 0.00146 0.00146 2.05555 R4 2.74608 -0.00157 0.00000 0.01416 0.01417 2.76025 R5 2.06044 0.00003 0.00000 0.00027 0.00027 2.06071 R6 2.73344 -0.00449 0.00000 0.02039 0.02040 2.75385 R7 2.61640 0.00033 0.00000 -0.03086 -0.03086 2.58555 R8 2.75920 -0.00206 0.00000 0.00148 0.00148 2.76068 R9 2.60470 0.00556 0.00000 -0.00146 -0.00146 2.60324 R10 2.56110 0.00243 0.00000 -0.00213 -0.00213 2.55897 R11 2.05793 0.00008 0.00000 0.00104 0.00104 2.05897 R12 2.05981 -0.00001 0.00000 0.00015 0.00015 2.05996 R13 2.75536 0.00911 0.00000 -0.00986 -0.00986 2.74550 R14 2.69203 0.00141 0.00000 0.00442 0.00442 2.69645 R15 3.65393 -0.01542 0.00000 0.26186 0.26186 3.91579 R16 2.03971 0.00089 0.00000 0.00904 0.00904 2.04875 R17 2.04134 0.00057 0.00000 0.00522 0.00522 2.04655 R18 2.05145 0.00037 0.00000 -0.00469 -0.00469 2.04676 R19 2.05018 0.00054 0.00000 -0.00604 -0.00604 2.04414 A1 2.09382 0.00006 0.00000 0.00344 0.00343 2.09725 A2 2.12677 0.00003 0.00000 0.00127 0.00128 2.12804 A3 2.06257 -0.00009 0.00000 -0.00471 -0.00471 2.05786 A4 2.12366 -0.00214 0.00000 0.00214 0.00214 2.12580 A5 2.11287 0.00117 0.00000 0.00402 0.00402 2.11689 A6 2.04652 0.00096 0.00000 -0.00617 -0.00617 2.04035 A7 2.06762 0.00216 0.00000 -0.00957 -0.00957 2.05806 A8 2.09803 0.00974 0.00000 -0.00208 -0.00209 2.09594 A9 2.10907 -0.01220 0.00000 0.01041 0.01038 2.11945 A10 2.05157 0.00143 0.00000 0.00267 0.00264 2.05421 A11 2.12967 -0.00749 0.00000 -0.00539 -0.00543 2.12424 A12 2.09554 0.00570 0.00000 0.00094 0.00089 2.09643 A13 2.12177 -0.00165 0.00000 0.00073 0.00072 2.12249 A14 2.04378 0.00081 0.00000 -0.00139 -0.00139 2.04239 A15 2.11762 0.00084 0.00000 0.00068 0.00068 2.11830 A16 2.10687 0.00004 0.00000 0.00046 0.00044 2.10731 A17 2.05665 -0.00007 0.00000 -0.00262 -0.00261 2.05404 A18 2.11965 0.00002 0.00000 0.00215 0.00216 2.12181 A19 2.28408 -0.00046 0.00000 -0.01061 -0.01061 2.27347 A20 2.16564 -0.02631 0.00000 -0.02931 -0.02931 2.13633 A21 2.14980 -0.00060 0.00000 -0.00679 -0.00693 2.14287 A22 2.11642 -0.00015 0.00000 0.00043 0.00029 2.11671 A23 1.96451 0.00022 0.00000 -0.00305 -0.00320 1.96131 A24 1.75109 -0.01887 0.00000 -0.04483 -0.04366 1.70743 A25 2.14408 0.00102 0.00000 0.02505 0.01870 2.16278 A26 2.10879 0.00201 0.00000 0.01925 0.01583 2.12461 A27 1.50818 -0.00151 0.00000 -0.11983 -0.11904 1.38914 A28 1.70215 0.01509 0.00000 0.00974 0.01033 1.71248 A29 1.99256 -0.00111 0.00000 0.00084 -0.00307 1.98949 D1 -0.03718 -0.00101 0.00000 0.00251 0.00249 -0.03469 D2 3.12316 -0.00005 0.00000 0.00320 0.00321 3.12637 D3 3.11250 -0.00081 0.00000 0.00291 0.00289 3.11539 D4 -0.01034 0.00015 0.00000 0.00360 0.00361 -0.00674 D5 -0.00034 -0.00081 0.00000 -0.00421 -0.00423 -0.00457 D6 -3.13438 0.00039 0.00000 -0.00337 -0.00338 -3.13776 D7 3.13347 -0.00100 0.00000 -0.00457 -0.00459 3.12888 D8 -0.00058 0.00019 0.00000 -0.00373 -0.00373 -0.00431 D9 0.05101 0.00268 0.00000 0.00566 0.00564 0.05666 D10 3.05443 -0.00081 0.00000 -0.00357 -0.00351 3.05092 D11 -3.10865 0.00176 0.00000 0.00509 0.00505 -3.10359 D12 -0.10523 -0.00173 0.00000 -0.00414 -0.00410 -0.10933 D13 -0.02763 -0.00246 0.00000 -0.01218 -0.01216 -0.03979 D14 2.99252 -0.00539 0.00000 -0.02890 -0.02886 2.96366 D15 -3.03014 -0.00076 0.00000 -0.00185 -0.00182 -3.03196 D16 -0.00998 -0.00369 0.00000 -0.01857 -0.01853 -0.02852 D17 -1.96882 -0.01195 0.00000 -0.01038 -0.01053 -1.97935 D18 2.70159 0.00199 0.00000 0.15851 0.15909 2.86068 D19 -0.13107 -0.00550 0.00000 -0.02172 -0.02211 -0.15318 D20 1.03127 -0.01432 0.00000 -0.02147 -0.02165 1.00962 D21 -0.58150 -0.00038 0.00000 0.14743 0.14798 -0.43353 D22 2.86902 -0.00787 0.00000 -0.03281 -0.03322 2.83580 D23 -0.00806 0.00064 0.00000 0.01120 0.01121 0.00315 D24 3.13851 -0.00037 0.00000 0.00708 0.00707 -3.13760 D25 -3.03069 0.00447 0.00000 0.02804 0.02810 -3.00259 D26 0.11588 0.00346 0.00000 0.02392 0.02396 0.13984 D27 0.50824 0.00229 0.00000 -0.01857 -0.01861 0.48963 D28 -3.00134 0.00058 0.00000 -0.05101 -0.05101 -3.05235 D29 -2.75778 -0.00104 0.00000 -0.03560 -0.03561 -2.79339 D30 0.01582 -0.00275 0.00000 -0.06804 -0.06801 -0.05218 D31 0.02299 0.00099 0.00000 -0.00288 -0.00287 0.02011 D32 -3.12643 -0.00025 0.00000 -0.00377 -0.00378 -3.13021 D33 -3.12379 0.00204 0.00000 0.00141 0.00144 -3.12235 D34 0.00997 0.00080 0.00000 0.00052 0.00053 0.01050 D35 1.68467 0.00106 0.00000 0.06006 0.06006 1.74474 D36 -0.64105 -0.00176 0.00000 -0.01572 -0.01850 -0.65955 D37 1.50136 -0.00179 0.00000 -0.01329 -0.01082 1.49053 D38 -2.79356 -0.00324 0.00000 -0.02652 -0.02620 -2.81976 Item Value Threshold Converged? Maximum Force 0.026311 0.000450 NO RMS Force 0.005509 0.000300 NO Maximum Displacement 0.146698 0.001800 NO RMS Displacement 0.044164 0.001200 NO Predicted change in Energy=-9.030441D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.756800 0.369180 -0.754764 2 6 0 -1.842158 1.306882 -0.414173 3 6 0 -0.699326 0.992999 0.439609 4 6 0 -0.524681 -0.389904 0.864724 5 6 0 -1.534306 -1.360638 0.449354 6 6 0 -2.597402 -0.999204 -0.307557 7 1 0 -3.621524 0.606033 -1.370677 8 1 0 -1.936578 2.339275 -0.752399 9 1 0 -1.394914 -2.390534 0.776496 10 1 0 -3.355924 -1.722004 -0.608376 11 16 0 2.017948 -0.434083 -0.279812 12 8 0 1.825153 1.005564 -0.312064 13 8 0 1.680274 -1.431485 -1.242730 14 6 0 0.625660 -0.814688 1.492407 15 1 0 1.244928 -0.156358 2.091147 16 1 0 0.782640 -1.859124 1.731947 17 6 0 0.260773 1.938773 0.675674 18 1 0 0.987611 1.875450 1.476172 19 1 0 0.279048 2.877375 0.138283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353462 0.000000 3 C 2.459446 1.460661 0.000000 4 C 2.860299 2.500081 1.457272 0.000000 5 C 2.436526 2.820658 2.497377 1.460891 0.000000 6 C 1.448405 2.428949 2.851284 2.457980 1.354149 7 H 1.087748 2.138278 3.459208 3.947068 3.396584 8 H 2.134020 1.090480 2.182689 3.472312 3.910931 9 H 3.437370 3.910065 3.470682 2.183487 1.089559 10 H 2.180236 3.391659 3.940435 3.458389 2.137210 11 S 4.865083 4.236676 3.152413 2.788705 3.742819 12 O 4.647071 3.681085 2.634040 2.975547 4.179071 13 O 4.813329 4.537917 3.790895 3.223055 3.633414 14 C 4.229936 3.771768 2.476228 1.377574 2.459975 15 H 4.938545 4.236484 2.797986 2.165681 3.445275 16 H 4.865872 4.638856 3.464240 2.149365 2.694768 17 C 3.689921 2.451401 1.368212 2.464835 3.762930 18 H 4.611566 3.450255 2.167704 2.791545 4.229266 19 H 4.037939 2.696510 2.144501 3.442209 4.620148 6 7 8 9 10 6 C 0.000000 7 H 2.180788 0.000000 8 H 3.432202 2.495082 0.000000 9 H 2.134701 4.306688 5.000201 0.000000 10 H 1.090086 2.464022 4.304564 2.492060 0.000000 11 S 4.649901 5.837419 4.853156 4.073219 5.535809 12 O 4.855729 5.562965 4.015383 4.804922 5.862677 13 O 4.399992 5.681277 5.247921 3.801820 5.084299 14 C 3.696220 5.315474 4.642380 2.660552 4.592332 15 H 4.607350 6.020616 4.943270 3.699813 5.559362 16 H 4.040263 5.924519 5.585039 2.436601 4.756429 17 C 4.215165 4.586499 2.651064 4.636202 5.303826 18 H 4.929264 5.564179 3.705744 4.936051 6.012762 19 H 4.847742 4.759245 2.447828 5.564201 5.909721 11 12 13 14 15 11 S 0.000000 12 O 1.452857 0.000000 13 O 1.426900 2.612726 0.000000 14 C 2.285626 2.829879 2.995601 0.000000 15 H 2.509211 2.731693 3.595861 1.084150 0.000000 16 H 2.757517 3.670319 3.136451 1.082990 1.800596 17 C 3.103396 2.072147 4.129637 2.895125 2.713246 18 H 3.078801 2.157768 4.336823 2.714428 2.138376 19 H 3.763553 2.469197 4.736762 3.947800 3.734989 16 17 18 19 16 H 0.000000 17 C 3.976441 0.000000 18 H 3.748930 1.083098 0.000000 19 H 5.022727 1.081710 1.815451 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.771954 0.159641 -0.756154 2 6 0 -1.919097 1.177662 -0.495146 3 6 0 -0.749844 1.001551 0.362388 4 6 0 -0.478889 -0.333076 0.881036 5 6 0 -1.424996 -1.395573 0.549096 6 6 0 -2.516977 -1.159979 -0.216276 7 1 0 -3.656343 0.294388 -1.374938 8 1 0 -2.085694 2.174916 -0.903650 9 1 0 -1.213801 -2.388151 0.945737 10 1 0 -3.228109 -1.950951 -0.454900 11 16 0 2.050148 -0.289908 -0.293265 12 8 0 1.760960 1.127881 -0.423785 13 8 0 1.771112 -1.373314 -1.178937 14 6 0 0.703175 -0.635117 1.520730 15 1 0 1.282485 0.103616 2.062998 16 1 0 0.932071 -1.647220 1.830767 17 6 0 0.146844 2.023198 0.517932 18 1 0 0.883758 2.065132 1.310586 19 1 0 0.097107 2.920429 -0.084229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651163 0.8199819 0.6950663 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 341.7802385631 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: "H:\3rd year\Transition States\Ex 3\DA-endo\TS-endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999714 0.020322 -0.001881 -0.012482 Ang= 2.74 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) = -0.532273841486E-02 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 0.9998 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 -0.000427228 -0.001481024 0.000117373 2 6 0.000893457 0.000661712 0.001487816 3 6 -0.004812768 -0.004580832 -0.003024407 4 6 -0.002449499 0.000077882 -0.000142955 5 6 0.001006911 0.000757443 0.001036881 6 6 -0.000524283 0.001009063 -0.000718303 7 1 0.000084438 0.000010167 -0.000107117 8 1 -0.000011656 -0.000025075 -0.000042130 9 1 -0.000057220 0.000011395 0.000037197 10 1 0.000041145 -0.000023750 0.000014971 11 16 0.000368107 -0.003299034 0.000878177 12 8 -0.001734545 0.004993212 0.000194268 13 8 -0.000050644 -0.000356135 -0.000662716 14 6 0.002843925 0.000465370 -0.001094838 15 1 -0.000962838 0.000148800 0.001376483 16 1 -0.000517143 -0.000112496 0.000458770 17 6 0.006215097 -0.000582980 -0.001562568 18 1 0.000477293 0.000247044 0.000836653 19 1 -0.000382546 0.002079237 0.000916446 ------------------------------------------------------------------- Cartesian Forces: Max 0.006215097 RMS 0.001729731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005666877 RMS 0.000983898 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.22347 0.00783 0.00994 0.01189 0.01242 Eigenvalues --- 0.01460 0.01979 0.02203 0.02372 0.02436 Eigenvalues --- 0.02751 0.02978 0.03097 0.03486 0.04986 Eigenvalues --- 0.05867 0.06662 0.07539 0.08450 0.09752 Eigenvalues --- 0.10104 0.10901 0.10965 0.11180 0.11387 Eigenvalues --- 0.12695 0.14677 0.15063 0.15148 0.16378 Eigenvalues --- 0.17000 0.22130 0.25766 0.26304 0.26459 Eigenvalues --- 0.26780 0.27290 0.27499 0.27943 0.28126 Eigenvalues --- 0.32383 0.39408 0.42618 0.45900 0.47561 Eigenvalues --- 0.50186 0.60565 0.61599 0.67044 0.69282 Eigenvalues --- 0.80699 Eigenvectors required to have negative eigenvalues: R15 R13 R9 D20 A20 1 0.55656 -0.31847 -0.24181 0.24025 0.22818 D27 D17 A28 R7 D29 1 -0.22166 0.19709 -0.19035 -0.16627 -0.15366 RFO step: Lambda0=7.242931089D-05 Lambda=-5.61776520D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02791726 RMS(Int)= 0.00051154 Iteration 2 RMS(Cart)= 0.00062283 RMS(Int)= 0.00007016 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00007016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55767 0.00078 0.00000 0.00144 0.00144 2.55911 R2 2.73709 -0.00083 0.00000 -0.00077 -0.00077 2.73632 R3 2.05555 0.00000 0.00000 -0.00022 -0.00022 2.05533 R4 2.76025 -0.00111 0.00000 -0.00404 -0.00404 2.75621 R5 2.06071 -0.00001 0.00000 -0.00029 -0.00029 2.06042 R6 2.75385 -0.00119 0.00000 0.00059 0.00060 2.75444 R7 2.58555 0.00567 0.00000 0.00649 0.00649 2.59204 R8 2.76068 -0.00116 0.00000 -0.00143 -0.00143 2.75925 R9 2.60324 0.00132 0.00000 -0.00470 -0.00470 2.59854 R10 2.55897 0.00066 0.00000 0.00066 0.00066 2.55963 R11 2.05897 -0.00001 0.00000 -0.00029 -0.00029 2.05868 R12 2.05996 -0.00002 0.00000 0.00009 0.00009 2.06006 R13 2.74550 0.00367 0.00000 0.00720 0.00720 2.75270 R14 2.69645 0.00071 0.00000 -0.00188 -0.00188 2.69457 R15 3.91579 -0.00187 0.00000 -0.01741 -0.01741 3.89838 R16 2.04875 0.00030 0.00000 -0.00081 -0.00081 2.04794 R17 2.04655 0.00014 0.00000 -0.00091 -0.00091 2.04564 R18 2.04676 0.00092 0.00000 0.00655 0.00655 2.05331 R19 2.04414 0.00134 0.00000 0.00229 0.00229 2.04642 A1 2.09725 -0.00015 0.00000 0.00008 0.00007 2.09732 A2 2.12804 0.00003 0.00000 -0.00044 -0.00044 2.12761 A3 2.05786 0.00012 0.00000 0.00036 0.00036 2.05822 A4 2.12580 -0.00039 0.00000 -0.00291 -0.00292 2.12288 A5 2.11689 0.00016 0.00000 0.00122 0.00122 2.11811 A6 2.04035 0.00023 0.00000 0.00178 0.00177 2.04212 A7 2.05806 0.00064 0.00000 0.00475 0.00473 2.06279 A8 2.09594 0.00088 0.00000 0.00603 0.00601 2.10195 A9 2.11945 -0.00146 0.00000 -0.00918 -0.00921 2.11024 A10 2.05421 0.00008 0.00000 -0.00217 -0.00217 2.05204 A11 2.12424 -0.00101 0.00000 -0.00532 -0.00533 2.11891 A12 2.09643 0.00099 0.00000 0.00822 0.00822 2.10464 A13 2.12249 -0.00011 0.00000 -0.00094 -0.00094 2.12155 A14 2.04239 0.00008 0.00000 0.00067 0.00067 2.04306 A15 2.11830 0.00003 0.00000 0.00027 0.00027 2.11857 A16 2.10731 -0.00004 0.00000 0.00167 0.00165 2.10896 A17 2.05404 0.00007 0.00000 -0.00037 -0.00037 2.05367 A18 2.12181 -0.00003 0.00000 -0.00127 -0.00127 2.12054 A19 2.27347 -0.00045 0.00000 -0.00085 -0.00085 2.27262 A20 2.13633 -0.00018 0.00000 -0.02121 -0.02121 2.11512 A21 2.14287 -0.00065 0.00000 0.00065 0.00065 2.14352 A22 2.11671 -0.00033 0.00000 0.00054 0.00054 2.11725 A23 1.96131 0.00031 0.00000 -0.00020 -0.00020 1.96111 A24 1.70743 0.00101 0.00000 0.01492 0.01472 1.72215 A25 2.16278 -0.00033 0.00000 -0.00746 -0.00752 2.15526 A26 2.12461 0.00066 0.00000 0.01896 0.01866 2.14327 A27 1.38914 0.00034 0.00000 -0.00890 -0.00884 1.38030 A28 1.71248 -0.00024 0.00000 0.01664 0.01627 1.72875 A29 1.98949 -0.00050 0.00000 -0.01485 -0.01491 1.97458 D1 -0.03469 0.00023 0.00000 0.00943 0.00944 -0.02525 D2 3.12637 -0.00008 0.00000 0.00347 0.00348 3.12986 D3 3.11539 0.00028 0.00000 0.00961 0.00961 3.12499 D4 -0.00674 -0.00003 0.00000 0.00365 0.00366 -0.00308 D5 -0.00457 0.00015 0.00000 -0.00062 -0.00062 -0.00519 D6 -3.13776 -0.00004 0.00000 -0.00366 -0.00367 -3.14143 D7 3.12888 0.00010 0.00000 -0.00079 -0.00079 3.12808 D8 -0.00431 -0.00008 0.00000 -0.00384 -0.00384 -0.00815 D9 0.05666 -0.00051 0.00000 -0.01093 -0.01095 0.04571 D10 3.05092 -0.00014 0.00000 0.00024 0.00030 3.05122 D11 -3.10359 -0.00021 0.00000 -0.00522 -0.00525 -3.10884 D12 -0.10933 0.00016 0.00000 0.00595 0.00600 -0.10333 D13 -0.03979 0.00042 0.00000 0.00398 0.00399 -0.03579 D14 2.96366 0.00096 0.00000 0.01074 0.01072 2.97437 D15 -3.03196 -0.00016 0.00000 -0.00872 -0.00867 -3.04063 D16 -0.02852 0.00037 0.00000 -0.00197 -0.00195 -0.03047 D17 -1.97935 0.00067 0.00000 0.03004 0.02989 -1.94946 D18 2.86068 -0.00040 0.00000 0.03132 0.03136 2.89204 D19 -0.15318 0.00126 0.00000 0.06608 0.06622 -0.08696 D20 1.00962 0.00124 0.00000 0.04287 0.04270 1.05232 D21 -0.43353 0.00017 0.00000 0.04415 0.04416 -0.38936 D22 2.83580 0.00183 0.00000 0.07891 0.07903 2.91482 D23 0.00315 -0.00011 0.00000 0.00422 0.00424 0.00739 D24 -3.13760 0.00001 0.00000 0.00515 0.00516 -3.13245 D25 -3.00259 -0.00047 0.00000 -0.00132 -0.00132 -3.00391 D26 0.13984 -0.00036 0.00000 -0.00039 -0.00040 0.13944 D27 0.48963 0.00118 0.00000 -0.00868 -0.00868 0.48094 D28 -3.05235 -0.00082 0.00000 -0.00564 -0.00564 -3.05799 D29 -2.79339 0.00166 0.00000 -0.00261 -0.00261 -2.79600 D30 -0.05218 -0.00035 0.00000 0.00043 0.00043 -0.05175 D31 0.02011 -0.00020 0.00000 -0.00625 -0.00626 0.01386 D32 -3.13021 -0.00001 0.00000 -0.00308 -0.00309 -3.13330 D33 -3.12235 -0.00032 0.00000 -0.00722 -0.00722 -3.12957 D34 0.01050 -0.00013 0.00000 -0.00405 -0.00405 0.00645 D35 1.74474 0.00041 0.00000 0.01708 0.01708 1.76182 D36 -0.65955 0.00062 0.00000 -0.02765 -0.02752 -0.68707 D37 1.49053 0.00017 0.00000 -0.03757 -0.03756 1.45297 D38 -2.81976 -0.00028 0.00000 -0.05570 -0.05584 -2.87560 Item Value Threshold Converged? Maximum Force 0.005667 0.000450 NO RMS Force 0.000984 0.000300 NO Maximum Displacement 0.106771 0.001800 NO RMS Displacement 0.027808 0.001200 NO Predicted change in Energy=-2.515798D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.753089 0.363165 -0.763020 2 6 0 -1.836884 1.300485 -0.422553 3 6 0 -0.698115 0.982350 0.431427 4 6 0 -0.531360 -0.397318 0.871051 5 6 0 -1.546192 -1.364274 0.462262 6 6 0 -2.602246 -1.002078 -0.304703 7 1 0 -3.612100 0.599039 -1.387045 8 1 0 -1.925542 2.331579 -0.765767 9 1 0 -1.417985 -2.391124 0.802777 10 1 0 -3.363435 -1.723187 -0.603013 11 16 0 2.028901 -0.406623 -0.315532 12 8 0 1.827095 1.035581 -0.350155 13 8 0 1.693726 -1.406380 -1.275398 14 6 0 0.613062 -0.812198 1.510613 15 1 0 1.231472 -0.144990 2.099556 16 1 0 0.768094 -1.852150 1.768078 17 6 0 0.271476 1.921496 0.674976 18 1 0 1.011662 1.828060 1.464923 19 1 0 0.281886 2.892075 0.194784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354222 0.000000 3 C 2.456219 1.458523 0.000000 4 C 2.860874 2.502068 1.457587 0.000000 5 C 2.437614 2.822825 2.495361 1.460135 0.000000 6 C 1.447998 2.429293 2.847026 2.456969 1.354500 7 H 1.087632 2.138612 3.456165 3.947491 3.397427 8 H 2.135297 1.090326 2.181804 3.474161 3.912964 9 H 3.438071 3.912146 3.469357 2.183122 1.089408 10 H 2.179677 3.391978 3.936232 3.457085 2.136820 11 S 4.864180 4.227288 3.150208 2.821879 3.781976 12 O 4.647653 3.674256 2.643935 3.017757 4.218813 13 O 4.813313 4.529864 3.786844 3.252147 3.676725 14 C 4.228694 3.768660 2.470674 1.375088 2.462966 15 H 4.932473 4.226730 2.788702 2.163440 3.447144 16 H 4.869579 4.639384 3.459883 2.147038 2.701684 17 C 3.693809 2.456707 1.371648 2.461685 3.761043 18 H 4.613350 3.457618 2.169488 2.772348 4.211762 19 H 4.064953 2.720928 2.159503 3.455259 4.640034 6 7 8 9 10 6 C 0.000000 7 H 2.180561 0.000000 8 H 3.432751 2.496429 0.000000 9 H 2.135049 4.307034 5.002186 0.000000 10 H 1.090136 2.463590 4.305247 2.491418 0.000000 11 S 4.669283 5.829270 4.830950 4.131571 5.558171 12 O 4.875775 5.554327 3.991820 4.858199 5.883565 13 O 4.422791 5.673267 5.227921 3.869274 5.111491 14 C 3.697246 5.314132 4.637861 2.668180 4.594544 15 H 4.605698 6.014163 4.930539 3.707610 5.559474 16 H 4.047003 5.928678 5.583873 2.449742 4.765315 17 C 4.214894 4.591621 2.659097 4.633498 5.303730 18 H 4.919511 5.569865 3.722456 4.913566 6.002432 19 H 4.871564 4.787831 2.471751 5.583136 5.935106 11 12 13 14 15 11 S 0.000000 12 O 1.456666 0.000000 13 O 1.425903 2.614772 0.000000 14 C 2.346038 2.889744 3.046760 0.000000 15 H 2.556755 2.783811 3.632506 1.083722 0.000000 16 H 2.832068 3.734620 3.212204 1.082508 1.799720 17 C 3.080549 2.062932 4.111145 2.878898 2.687264 18 H 3.032919 2.141836 4.293736 2.670568 2.084227 19 H 3.767478 2.476126 4.757252 3.944962 3.708590 16 17 18 19 16 H 0.000000 17 C 3.960039 0.000000 18 H 3.700699 1.086564 0.000000 19 H 5.021884 1.082920 1.810512 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.758596 0.196114 -0.781679 2 6 0 -1.892452 1.198492 -0.500695 3 6 0 -0.739396 0.992006 0.368278 4 6 0 -0.501726 -0.348037 0.890158 5 6 0 -1.464775 -1.389196 0.543003 6 6 0 -2.537577 -1.129242 -0.241974 7 1 0 -3.628187 0.349000 -1.416802 8 1 0 -2.034146 2.200945 -0.905441 9 1 0 -1.283803 -2.385536 0.944705 10 1 0 -3.260149 -1.905519 -0.494322 11 16 0 2.056504 -0.296607 -0.299723 12 8 0 1.780273 1.128473 -0.421046 13 8 0 1.774328 -1.368639 -1.196564 14 6 0 0.662155 -0.663645 1.550944 15 1 0 1.244706 0.069104 2.096990 16 1 0 0.870660 -1.676684 1.870478 17 6 0 0.180044 1.993101 0.552284 18 1 0 0.923460 1.986093 1.344689 19 1 0 0.140526 2.932069 0.014239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6542584 0.8124820 0.6947336 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 341.2753292491 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: "H:\3rd year\Transition States\Ex 3\DA-endo\TS-endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.006193 0.003056 0.005355 Ang= -1.00 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) = -0.532607574775E-02 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9998 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 0.000110077 -0.000154345 -0.000002641 2 6 -0.000243892 0.000115685 0.000679186 3 6 0.000230630 0.001366378 -0.001303092 4 6 0.000484641 -0.000231456 -0.000556570 5 6 0.000055506 0.000057689 0.000234398 6 6 -0.000089152 0.000050540 -0.000001818 7 1 0.000005063 0.000023365 -0.000016119 8 1 -0.000007009 -0.000019165 -0.000034274 9 1 0.000021115 -0.000017033 -0.000060806 10 1 0.000017226 -0.000007910 0.000005107 11 16 -0.001378595 0.000673503 0.001575954 12 8 -0.000724541 -0.001706542 0.000379991 13 8 0.000078843 0.000078149 0.000103093 14 6 0.001017497 0.000335286 -0.000740395 15 1 -0.000019542 -0.000187240 -0.000331634 16 1 0.000263934 0.000167728 -0.000520692 17 6 0.001520730 -0.000716513 0.000835167 18 1 -0.000718608 0.000500440 0.000327463 19 1 -0.000623922 -0.000328557 -0.000572317 ------------------------------------------------------------------- Cartesian Forces: Max 0.001706542 RMS 0.000603217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005933254 RMS 0.001378663 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.20728 -0.00094 0.00959 0.01061 0.01210 Eigenvalues --- 0.01372 0.01987 0.02197 0.02426 0.02584 Eigenvalues --- 0.02735 0.02945 0.03079 0.03480 0.04986 Eigenvalues --- 0.05988 0.06634 0.07747 0.08504 0.09773 Eigenvalues --- 0.10106 0.10905 0.10966 0.11180 0.11391 Eigenvalues --- 0.13029 0.14778 0.15054 0.15182 0.16579 Eigenvalues --- 0.16977 0.22155 0.25769 0.26305 0.26460 Eigenvalues --- 0.26780 0.27287 0.27499 0.27943 0.28126 Eigenvalues --- 0.32400 0.39409 0.42605 0.45904 0.47566 Eigenvalues --- 0.50204 0.60584 0.61706 0.67522 0.69336 Eigenvalues --- 0.81355 Eigenvectors required to have negative eigenvalues: R15 R13 A20 R9 D27 1 0.56050 -0.33199 0.25356 -0.24199 -0.22027 A28 D20 R7 D17 D29 1 -0.20918 0.19885 -0.16911 0.16545 -0.15290 RFO step: Lambda0=2.169668494D-04 Lambda=-1.01057608D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.808 Iteration 1 RMS(Cart)= 0.07807124 RMS(Int)= 0.00639210 Iteration 2 RMS(Cart)= 0.00957519 RMS(Int)= 0.00106550 Iteration 3 RMS(Cart)= 0.00014209 RMS(Int)= 0.00106282 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00106282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55911 0.00015 0.00000 -0.00184 -0.00184 2.55727 R2 2.73632 0.00021 0.00000 0.00094 0.00093 2.73725 R3 2.05533 0.00001 0.00000 0.00174 0.00174 2.05707 R4 2.75621 -0.00034 0.00000 0.00366 0.00367 2.75988 R5 2.06042 -0.00001 0.00000 0.00024 0.00024 2.06066 R6 2.75444 -0.00075 0.00000 0.01471 0.01472 2.76916 R7 2.59204 -0.00186 0.00000 -0.02143 -0.02143 2.57061 R8 2.75925 -0.00023 0.00000 -0.00615 -0.00615 2.75311 R9 2.59854 0.00021 0.00000 0.00898 0.00898 2.60752 R10 2.55963 0.00014 0.00000 0.00100 0.00099 2.56063 R11 2.05868 0.00000 0.00000 0.00089 0.00089 2.05957 R12 2.06006 -0.00001 0.00000 0.00044 0.00044 2.06050 R13 2.75270 -0.00088 0.00000 -0.01185 -0.01185 2.74085 R14 2.69457 -0.00014 0.00000 0.00647 0.00647 2.70103 R15 3.89838 -0.00214 0.00000 0.22449 0.22449 4.12286 R16 2.04794 -0.00031 0.00000 0.00431 0.00431 2.05225 R17 2.04564 -0.00025 0.00000 0.00316 0.00316 2.04881 R18 2.05331 -0.00029 0.00000 -0.00121 -0.00121 2.05210 R19 2.04642 -0.00005 0.00000 -0.00788 -0.00788 2.03854 A1 2.09732 0.00009 0.00000 0.00411 0.00390 2.10122 A2 2.12761 -0.00007 0.00000 -0.00231 -0.00221 2.12540 A3 2.05822 -0.00002 0.00000 -0.00183 -0.00172 2.05650 A4 2.12288 -0.00044 0.00000 -0.00084 -0.00109 2.12179 A5 2.11811 0.00019 0.00000 0.00266 0.00270 2.12081 A6 2.04212 0.00025 0.00000 -0.00159 -0.00155 2.04057 A7 2.06279 0.00041 0.00000 -0.00539 -0.00557 2.05722 A8 2.10195 0.00264 0.00000 0.01747 0.01756 2.11951 A9 2.11024 -0.00313 0.00000 -0.01106 -0.01100 2.09924 A10 2.05204 0.00024 0.00000 0.00400 0.00377 2.05581 A11 2.11891 -0.00123 0.00000 -0.00952 -0.00946 2.10944 A12 2.10464 0.00090 0.00000 0.00346 0.00350 2.10814 A13 2.12155 -0.00033 0.00000 -0.00201 -0.00223 2.11932 A14 2.04306 0.00018 0.00000 0.00283 0.00293 2.04599 A15 2.11857 0.00015 0.00000 -0.00081 -0.00071 2.11786 A16 2.10896 0.00001 0.00000 0.00062 0.00040 2.10936 A17 2.05367 0.00001 0.00000 0.00022 0.00033 2.05401 A18 2.12054 -0.00002 0.00000 -0.00083 -0.00072 2.11982 A19 2.27262 0.00010 0.00000 -0.00930 -0.00930 2.26332 A20 2.11512 -0.00536 0.00000 -0.04933 -0.04933 2.06579 A21 2.14352 0.00011 0.00000 -0.00834 -0.00872 2.13480 A22 2.11725 0.00012 0.00000 -0.00694 -0.00732 2.10993 A23 1.96111 -0.00001 0.00000 -0.00116 -0.00157 1.95955 A24 1.72215 -0.00593 0.00000 -0.07538 -0.07439 1.64776 A25 2.15526 0.00044 0.00000 -0.00009 -0.00491 2.15035 A26 2.14327 -0.00052 0.00000 0.02206 0.02212 2.16540 A27 1.38030 0.00059 0.00000 -0.11111 -0.11115 1.26915 A28 1.72875 0.00479 0.00000 0.11731 0.11685 1.84560 A29 1.97458 0.00027 0.00000 -0.01148 -0.00954 1.96504 D1 -0.02525 -0.00024 0.00000 0.04602 0.04602 0.02077 D2 3.12986 -0.00004 0.00000 0.02571 0.02572 -3.12761 D3 3.12499 -0.00019 0.00000 0.04924 0.04923 -3.10897 D4 -0.00308 0.00001 0.00000 0.02893 0.02892 0.02584 D5 -0.00519 -0.00022 0.00000 -0.02394 -0.02397 -0.02917 D6 -3.14143 0.00010 0.00000 -0.02802 -0.02804 3.11371 D7 3.12808 -0.00027 0.00000 -0.02703 -0.02705 3.10103 D8 -0.00815 0.00006 0.00000 -0.03112 -0.03113 -0.03928 D9 0.04571 0.00065 0.00000 -0.02256 -0.02255 0.02316 D10 3.05122 -0.00025 0.00000 -0.01507 -0.01498 3.03624 D11 -3.10884 0.00045 0.00000 -0.00307 -0.00310 -3.11194 D12 -0.10333 -0.00044 0.00000 0.00443 0.00446 -0.09887 D13 -0.03579 -0.00059 0.00000 -0.02208 -0.02208 -0.05788 D14 2.97437 -0.00134 0.00000 -0.03948 -0.03945 2.93492 D15 -3.04063 -0.00017 0.00000 -0.03193 -0.03188 -3.07251 D16 -0.03047 -0.00092 0.00000 -0.04933 -0.04924 -0.07971 D17 -1.94946 -0.00332 0.00000 0.02881 0.02916 -1.92030 D18 2.89204 -0.00022 0.00000 0.21105 0.21067 3.10271 D19 -0.08696 -0.00182 0.00000 0.12799 0.12800 0.04105 D20 1.05232 -0.00394 0.00000 0.03704 0.03741 1.08972 D21 -0.38936 -0.00084 0.00000 0.21928 0.21891 -0.17045 D22 2.91482 -0.00244 0.00000 0.13622 0.13625 3.05107 D23 0.00739 0.00014 0.00000 0.04429 0.04428 0.05166 D24 -3.13245 -0.00012 0.00000 0.03851 0.03846 -3.09398 D25 -3.00391 0.00106 0.00000 0.06257 0.06265 -2.94126 D26 0.13944 0.00079 0.00000 0.05679 0.05684 0.19628 D27 0.48094 0.00022 0.00000 0.04387 0.04380 0.52474 D28 -3.05799 0.00090 0.00000 -0.00755 -0.00748 -3.06547 D29 -2.79600 -0.00060 0.00000 0.02595 0.02589 -2.77011 D30 -0.05175 0.00007 0.00000 -0.02547 -0.02539 -0.07714 D31 0.01386 0.00027 0.00000 -0.02230 -0.02231 -0.00845 D32 -3.13330 -0.00007 0.00000 -0.01805 -0.01808 3.13180 D33 -3.12957 0.00054 0.00000 -0.01626 -0.01625 3.13736 D34 0.00645 0.00021 0.00000 -0.01202 -0.01202 -0.00557 D35 1.76182 0.00007 0.00000 0.18810 0.18810 1.94992 D36 -0.68707 -0.00126 0.00000 -0.16023 -0.16496 -0.85203 D37 1.45297 0.00000 0.00000 -0.15683 -0.15034 1.30263 D38 -2.87560 -0.00035 0.00000 -0.19586 -0.19761 -3.07321 Item Value Threshold Converged? Maximum Force 0.005933 0.000450 NO RMS Force 0.001379 0.000300 NO Maximum Displacement 0.331258 0.001800 NO RMS Displacement 0.078359 0.001200 NO Predicted change in Energy=-4.084306D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.743469 0.367235 -0.782698 2 6 0 -1.860899 1.322673 -0.409219 3 6 0 -0.716883 1.014993 0.444899 4 6 0 -0.531693 -0.375973 0.867091 5 6 0 -1.541714 -1.347123 0.468050 6 6 0 -2.587859 -0.995939 -0.318297 7 1 0 -3.580326 0.586607 -1.443379 8 1 0 -1.967812 2.357037 -0.737473 9 1 0 -1.419018 -2.369499 0.825160 10 1 0 -3.339145 -1.724382 -0.624640 11 16 0 1.995982 -0.455008 -0.276703 12 8 0 1.779689 0.966492 -0.466983 13 8 0 1.739228 -1.544249 -1.165862 14 6 0 0.643444 -0.783968 1.464211 15 1 0 1.250784 -0.115484 2.067263 16 1 0 0.808755 -1.826192 1.712993 17 6 0 0.234328 1.947695 0.720042 18 1 0 1.077261 1.761081 1.378730 19 1 0 0.199770 2.967514 0.370079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353247 0.000000 3 C 2.456346 1.460465 0.000000 4 C 2.857641 2.506223 1.465376 0.000000 5 C 2.438772 2.828301 2.502094 1.456883 0.000000 6 C 1.448491 2.431604 2.850766 2.453023 1.355025 7 H 1.088555 2.137220 3.456648 3.944489 3.398354 8 H 2.136118 1.090455 2.182638 3.479426 3.918628 9 H 3.439345 3.918046 3.477410 2.182487 1.089878 10 H 2.180522 3.393547 3.940095 3.453296 2.137066 11 S 4.836787 4.248911 3.168794 2.775546 3.723684 12 O 4.573592 3.658426 2.658337 2.987383 4.154374 13 O 4.888268 4.663975 3.895736 3.264177 3.670574 14 C 4.224340 3.770863 2.475025 1.379841 2.466657 15 H 4.930451 4.228928 2.789580 2.164600 3.445644 16 H 4.863937 4.641786 3.465251 2.148368 2.702609 17 C 3.690983 2.460866 1.360309 2.451091 3.751487 18 H 4.605709 3.467239 2.155839 2.723510 4.165249 19 H 4.093043 2.749393 2.158284 3.458463 4.653865 6 7 8 9 10 6 C 0.000000 7 H 2.180653 0.000000 8 H 3.435494 2.496584 0.000000 9 H 2.135498 4.307677 5.008307 0.000000 10 H 1.090369 2.463568 4.307118 2.490980 0.000000 11 S 4.615836 5.791486 4.881759 4.067137 5.495084 12 O 4.790482 5.461449 4.006313 4.798978 5.785164 13 O 4.443275 5.737179 5.398675 3.823575 5.110308 14 C 3.696429 5.307804 4.640257 2.678814 4.594419 15 H 4.604485 6.013082 4.933484 3.708267 5.558987 16 H 4.043816 5.920161 5.586905 2.458943 4.762349 17 C 4.208072 4.591790 2.672327 4.624151 5.297361 18 H 4.890211 5.571069 3.755789 4.857936 5.972151 19 H 4.894252 4.821460 2.509534 5.595649 5.960476 11 12 13 14 15 11 S 0.000000 12 O 1.450397 0.000000 13 O 1.429325 2.606509 0.000000 14 C 2.228981 2.843356 2.948907 0.000000 15 H 2.482896 2.805854 3.568339 1.086004 0.000000 16 H 2.692312 3.673430 3.038598 1.084181 1.802059 17 C 3.141641 2.181726 4.244412 2.860620 2.665501 18 H 2.914714 2.128716 4.223547 2.583172 2.006411 19 H 3.918975 2.683451 5.008498 3.932886 3.672866 16 17 18 19 16 H 0.000000 17 C 3.944381 0.000000 18 H 3.612804 1.085924 0.000000 19 H 5.015366 1.078749 1.800792 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.756312 0.072887 -0.788156 2 6 0 -1.970921 1.136565 -0.500014 3 6 0 -0.798538 1.010239 0.361681 4 6 0 -0.475038 -0.318649 0.887732 5 6 0 -1.385809 -1.412424 0.576828 6 6 0 -2.464817 -1.228043 -0.221820 7 1 0 -3.613507 0.156843 -1.453829 8 1 0 -2.180896 2.126677 -0.905822 9 1 0 -1.161191 -2.386842 1.010292 10 1 0 -3.141717 -2.048393 -0.462105 11 16 0 2.043270 -0.238037 -0.276436 12 8 0 1.686772 1.136172 -0.573270 13 8 0 1.891691 -1.413216 -1.075777 14 6 0 0.737152 -0.561480 1.500584 15 1 0 1.277979 0.208382 2.043007 16 1 0 1.005683 -1.559850 1.827077 17 6 0 0.056993 2.050435 0.552728 18 1 0 0.916990 1.999418 1.213815 19 1 0 -0.079636 3.031528 0.125542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6528906 0.8210550 0.6924157 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 341.4597449806 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: "H:\3rd year\Transition States\Ex 3\DA-endo\TS-endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999640 0.018303 -0.001553 -0.019548 Ang= 3.07 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) = -0.321427840947E-02 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9999 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 -0.000066542 0.000653766 -0.000533209 2 6 -0.000944745 0.000667531 0.001394464 3 6 -0.002793764 -0.003409549 0.001156169 4 6 0.003640428 0.000390506 -0.002309753 5 6 -0.001021681 -0.000310405 -0.000613026 6 6 0.000442060 -0.000640586 0.000565095 7 1 -0.000293552 0.000083055 0.000591900 8 1 0.000128795 -0.000050732 -0.000164044 9 1 0.000284125 -0.000033283 -0.000352902 10 1 -0.000073906 0.000076172 0.000080654 11 16 0.005067690 -0.001297423 -0.008046891 12 8 0.001220804 0.000468968 0.001056273 13 8 -0.000466505 0.000068193 0.000288278 14 6 -0.005523254 -0.000725910 0.004356461 15 1 -0.000357701 0.000194580 0.001082634 16 1 -0.000392031 -0.000635627 0.000719268 17 6 0.002878047 0.001482582 0.000817686 18 1 -0.001486379 0.002833625 0.003341415 19 1 -0.000241891 0.000184537 -0.003430473 ------------------------------------------------------------------- Cartesian Forces: Max 0.008046891 RMS 0.002046600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022881978 RMS 0.004278284 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.21327 0.00804 0.00982 0.01071 0.01217 Eigenvalues --- 0.01376 0.02065 0.02196 0.02434 0.02663 Eigenvalues --- 0.02734 0.02979 0.03108 0.03549 0.05001 Eigenvalues --- 0.05954 0.06652 0.07828 0.08456 0.09799 Eigenvalues --- 0.10107 0.10907 0.10966 0.11178 0.11392 Eigenvalues --- 0.12952 0.14766 0.15082 0.15212 0.16737 Eigenvalues --- 0.17214 0.22145 0.25757 0.26304 0.26458 Eigenvalues --- 0.26780 0.27287 0.27498 0.27944 0.28124 Eigenvalues --- 0.32382 0.39400 0.42598 0.45895 0.47587 Eigenvalues --- 0.50213 0.60580 0.61745 0.67783 0.69396 Eigenvalues --- 0.81755 Eigenvectors required to have negative eigenvalues: R15 R13 A20 R9 D20 1 -0.60916 0.32616 -0.23881 0.23411 -0.20849 D27 A28 D17 R7 D21 1 0.19816 0.17284 -0.17271 0.16926 -0.14425 RFO step: Lambda0=2.210939431D-03 Lambda=-5.26268809D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05010857 RMS(Int)= 0.00263105 Iteration 2 RMS(Cart)= 0.00342394 RMS(Int)= 0.00052751 Iteration 3 RMS(Cart)= 0.00001680 RMS(Int)= 0.00052743 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00052743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55727 -0.00056 0.00000 0.00189 0.00189 2.55916 R2 2.73725 -0.00042 0.00000 -0.00134 -0.00134 2.73591 R3 2.05707 -0.00012 0.00000 -0.00128 -0.00128 2.05579 R4 2.75988 0.00059 0.00000 -0.00387 -0.00386 2.75602 R5 2.06066 -0.00001 0.00000 -0.00021 -0.00021 2.06045 R6 2.76916 0.00261 0.00000 -0.01186 -0.01186 2.75730 R7 2.57061 0.00623 0.00000 0.01912 0.01912 2.58973 R8 2.75311 0.00123 0.00000 0.00383 0.00382 2.75693 R9 2.60752 -0.00233 0.00000 -0.00450 -0.00450 2.60302 R10 2.56063 -0.00095 0.00000 -0.00027 -0.00028 2.56035 R11 2.05957 -0.00005 0.00000 -0.00057 -0.00057 2.05900 R12 2.06050 -0.00002 0.00000 -0.00034 -0.00034 2.06015 R13 2.74085 0.00087 0.00000 0.00869 0.00869 2.74955 R14 2.70103 -0.00015 0.00000 -0.00407 -0.00407 2.69696 R15 4.12286 0.00811 0.00000 -0.15420 -0.15420 3.96866 R16 2.05225 0.00052 0.00000 -0.00294 -0.00294 2.04931 R17 2.04881 0.00072 0.00000 -0.00133 -0.00133 2.04747 R18 2.05210 0.00039 0.00000 -0.00209 -0.00209 2.05000 R19 2.03854 0.00130 0.00000 0.00774 0.00774 2.04628 A1 2.10122 -0.00028 0.00000 -0.00281 -0.00288 2.09834 A2 2.12540 0.00017 0.00000 0.00119 0.00122 2.12663 A3 2.05650 0.00011 0.00000 0.00165 0.00168 2.05818 A4 2.12179 0.00136 0.00000 0.00042 0.00035 2.12214 A5 2.12081 -0.00067 0.00000 -0.00233 -0.00232 2.11849 A6 2.04057 -0.00069 0.00000 0.00197 0.00198 2.04255 A7 2.05722 -0.00097 0.00000 0.00535 0.00529 2.06251 A8 2.11951 -0.00780 0.00000 -0.01312 -0.01309 2.10641 A9 2.09924 0.00898 0.00000 0.00785 0.00788 2.10712 A10 2.05581 -0.00126 0.00000 -0.00326 -0.00336 2.05244 A11 2.10944 0.00538 0.00000 0.00840 0.00841 2.11785 A12 2.10814 -0.00371 0.00000 -0.00304 -0.00306 2.10508 A13 2.11932 0.00135 0.00000 0.00204 0.00196 2.12128 A14 2.04599 -0.00074 0.00000 -0.00204 -0.00201 2.04398 A15 2.11786 -0.00061 0.00000 0.00002 0.00005 2.11792 A16 2.10936 -0.00012 0.00000 -0.00036 -0.00044 2.10892 A17 2.05401 0.00001 0.00000 0.00012 0.00016 2.05417 A18 2.11982 0.00011 0.00000 0.00024 0.00028 2.12010 A19 2.26332 -0.00002 0.00000 0.00591 0.00591 2.26923 A20 2.06579 0.02288 0.00000 0.04150 0.04150 2.10730 A21 2.13480 -0.00031 0.00000 0.00395 0.00390 2.13870 A22 2.10993 -0.00038 0.00000 0.00295 0.00289 2.11283 A23 1.95955 0.00011 0.00000 0.00023 0.00017 1.95972 A24 1.64776 0.01326 0.00000 0.03833 0.03823 1.68600 A25 2.15035 0.00278 0.00000 0.01402 0.01181 2.16216 A26 2.16540 -0.00321 0.00000 -0.02897 -0.02925 2.13615 A27 1.26915 0.00343 0.00000 0.09046 0.09005 1.35921 A28 1.84560 -0.01266 0.00000 -0.07543 -0.07586 1.76974 A29 1.96504 0.00009 0.00000 0.01155 0.01276 1.97779 D1 0.02077 0.00055 0.00000 -0.02441 -0.02442 -0.00365 D2 -3.12761 -0.00011 0.00000 -0.01335 -0.01337 -3.14097 D3 -3.10897 0.00028 0.00000 -0.02752 -0.02753 -3.13650 D4 0.02584 -0.00039 0.00000 -0.01647 -0.01648 0.00936 D5 -0.02917 0.00083 0.00000 0.01361 0.01360 -0.01557 D6 3.11371 -0.00029 0.00000 0.01361 0.01362 3.12733 D7 3.10103 0.00110 0.00000 0.01660 0.01659 3.11762 D8 -0.03928 -0.00002 0.00000 0.01661 0.01661 -0.02267 D9 0.02316 -0.00200 0.00000 0.00911 0.00911 0.03227 D10 3.03624 0.00060 0.00000 0.01040 0.01041 3.04665 D11 -3.11194 -0.00137 0.00000 -0.00145 -0.00146 -3.11341 D12 -0.09887 0.00123 0.00000 -0.00015 -0.00017 -0.09903 D13 -0.05788 0.00215 0.00000 0.01654 0.01654 -0.04134 D14 2.93492 0.00488 0.00000 0.03208 0.03212 2.96705 D15 -3.07251 0.00086 0.00000 0.01687 0.01685 -3.05566 D16 -0.07971 0.00360 0.00000 0.03242 0.03243 -0.04728 D17 -1.92030 0.00932 0.00000 -0.02208 -0.02192 -1.94222 D18 3.10271 -0.00324 0.00000 -0.15442 -0.15465 2.94806 D19 0.04105 0.00232 0.00000 -0.09838 -0.09831 -0.05726 D20 1.08972 0.01122 0.00000 -0.02099 -0.02083 1.06889 D21 -0.17045 -0.00134 0.00000 -0.15332 -0.15356 -0.32401 D22 3.05107 0.00422 0.00000 -0.09729 -0.09722 2.95385 D23 0.05166 -0.00081 0.00000 -0.02768 -0.02769 0.02397 D24 -3.09398 0.00018 0.00000 -0.02192 -0.02195 -3.11593 D25 -2.94126 -0.00436 0.00000 -0.04423 -0.04418 -2.98544 D26 0.19628 -0.00337 0.00000 -0.03847 -0.03843 0.15785 D27 0.52474 -0.00063 0.00000 -0.01484 -0.01487 0.50987 D28 -3.06547 -0.00217 0.00000 0.00446 0.00445 -3.06102 D29 -2.77011 0.00243 0.00000 0.00119 0.00120 -2.76892 D30 -0.07714 0.00089 0.00000 0.02049 0.02052 -0.05662 D31 -0.00845 -0.00070 0.00000 0.01316 0.01317 0.00472 D32 3.13180 0.00047 0.00000 0.01315 0.01315 -3.13823 D33 3.13736 -0.00172 0.00000 0.00717 0.00719 -3.13864 D34 -0.00557 -0.00056 0.00000 0.00716 0.00717 0.00160 D35 1.94992 -0.00111 0.00000 -0.09853 -0.09853 1.85138 D36 -0.85203 0.00201 0.00000 0.08712 0.08517 -0.76686 D37 1.30263 0.00028 0.00000 0.07932 0.08266 1.38529 D38 -3.07321 0.00395 0.00000 0.12621 0.12482 -2.94839 Item Value Threshold Converged? Maximum Force 0.022882 0.000450 NO RMS Force 0.004278 0.000300 NO Maximum Displacement 0.242320 0.001800 NO RMS Displacement 0.050614 0.001200 NO Predicted change in Energy=-1.908579D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.750565 0.367048 -0.768171 2 6 0 -1.846131 1.310677 -0.413833 3 6 0 -0.702713 0.992856 0.433857 4 6 0 -0.528201 -0.390064 0.865192 5 6 0 -1.543029 -1.357184 0.461199 6 6 0 -2.597246 -0.997832 -0.310282 7 1 0 -3.602376 0.598456 -1.404054 8 1 0 -1.943556 2.344149 -0.747439 9 1 0 -1.417938 -2.382435 0.808177 10 1 0 -3.356611 -1.720788 -0.608959 11 16 0 2.021325 -0.426934 -0.299086 12 8 0 1.798562 1.007435 -0.398993 13 8 0 1.730175 -1.467951 -1.230927 14 6 0 0.626425 -0.805065 1.491299 15 1 0 1.232437 -0.140645 2.097374 16 1 0 0.782073 -1.847312 1.743122 17 6 0 0.260420 1.933330 0.690669 18 1 0 1.033996 1.817136 1.442269 19 1 0 0.243377 2.918631 0.241849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354249 0.000000 3 C 2.455647 1.458421 0.000000 4 C 2.860069 2.503071 1.459100 0.000000 5 C 2.437718 2.824010 2.495910 1.458906 0.000000 6 C 1.447780 2.429837 2.847075 2.456027 1.354877 7 H 1.087879 2.138269 3.455649 3.946797 3.397736 8 H 2.135562 1.090344 2.182004 3.475591 3.914217 9 H 3.438085 3.913532 3.470483 2.182756 1.089578 10 H 2.179839 3.392550 3.936305 3.455987 2.136943 11 S 4.860183 4.241424 3.158068 2.803031 3.761385 12 O 4.608790 3.657317 2.636329 2.994160 4.183011 13 O 4.863989 4.601997 3.840055 3.264324 3.686383 14 C 4.228843 3.770865 2.473320 1.377460 2.464239 15 H 4.932891 4.229667 2.792298 2.163407 3.443871 16 H 4.867188 4.640346 3.461983 2.147359 2.699935 17 C 3.694250 2.458694 1.370427 2.459785 3.759330 18 H 4.616460 3.463632 2.170828 2.764997 4.204743 19 H 4.061331 2.716888 2.154197 3.454180 4.639176 6 7 8 9 10 6 C 0.000000 7 H 2.180541 0.000000 8 H 3.433257 2.496052 0.000000 9 H 2.135145 4.307140 5.003680 0.000000 10 H 1.090187 2.464035 4.305765 2.490884 0.000000 11 S 4.653735 5.822233 4.858004 4.108351 5.540061 12 O 4.832400 5.508861 3.988943 4.826422 5.836359 13 O 4.449176 5.721548 5.316217 3.860678 5.130902 14 C 3.697960 5.313728 4.640506 2.670987 4.595020 15 H 4.604134 6.015122 4.934987 3.702990 5.557018 16 H 4.044488 5.925361 5.585723 2.449597 4.762037 17 C 4.214246 4.592488 2.663538 4.632118 5.303255 18 H 4.917458 5.575185 3.733414 4.904125 6.000156 19 H 4.869566 4.783516 2.468075 5.584084 5.933632 11 12 13 14 15 11 S 0.000000 12 O 1.454998 0.000000 13 O 1.427169 2.612341 0.000000 14 C 2.300914 2.869192 3.011344 0.000000 15 H 2.539159 2.805429 3.617606 1.084450 0.000000 16 H 2.779179 3.710996 3.144484 1.083477 1.800287 17 C 3.106645 2.100125 4.173897 2.876416 2.687938 18 H 3.007155 2.151841 4.292136 2.654139 2.073993 19 H 3.827077 2.545967 4.860220 3.946361 3.712195 16 17 18 19 16 H 0.000000 17 C 3.958918 0.000000 18 H 3.685398 1.084815 0.000000 19 H 5.025757 1.082843 1.810906 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.761917 0.142095 -0.783329 2 6 0 -1.929176 1.171072 -0.497427 3 6 0 -0.765125 0.995301 0.363434 4 6 0 -0.489205 -0.339190 0.884946 5 6 0 -1.430335 -1.402956 0.551653 6 6 0 -2.508449 -1.174225 -0.236411 7 1 0 -3.628707 0.267415 -1.428659 8 1 0 -2.102477 2.170021 -0.898575 9 1 0 -1.230041 -2.390801 0.965447 10 1 0 -3.212718 -1.969260 -0.482241 11 16 0 2.055638 -0.266640 -0.287867 12 8 0 1.727955 1.137642 -0.481859 13 8 0 1.841439 -1.386114 -1.146767 14 6 0 0.693076 -0.625639 1.531130 15 1 0 1.248842 0.120430 2.088387 16 1 0 0.925054 -1.634511 1.850951 17 6 0 0.126347 2.018930 0.551925 18 1 0 0.906690 2.010246 1.305459 19 1 0 0.036704 2.968146 0.038600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6542208 0.8149300 0.6923846 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 341.2762559031 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: "H:\3rd year\Transition States\Ex 3\DA-endo\TS-endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 -0.011285 0.001329 0.010155 Ang= -1.75 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) = -0.518227795897E-02 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9998 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 0.000124250 0.000264419 -0.000108908 2 6 -0.000448829 0.000009375 0.000264476 3 6 0.000822572 0.001053654 0.001359856 4 6 0.001111947 -0.000170507 -0.000933030 5 6 -0.000194599 -0.000160827 -0.000189907 6 6 0.000089461 -0.000179330 0.000261607 7 1 -0.000169455 0.000058345 0.000258311 8 1 0.000048889 -0.000019917 -0.000088901 9 1 0.000148751 -0.000055823 -0.000227915 10 1 0.000002493 0.000001525 -0.000021105 11 16 0.000171318 0.000326892 -0.001016172 12 8 0.000032491 -0.000298876 0.001321927 13 8 -0.000259834 -0.000007158 0.000218540 14 6 -0.001176965 0.000072080 0.000867311 15 1 0.000205835 -0.000055219 -0.000383550 16 1 0.000170795 0.000066736 -0.000265389 17 6 -0.000194938 -0.001293970 -0.001358174 18 1 -0.000841535 0.000798658 0.000961710 19 1 0.000357352 -0.000410058 -0.000920685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359856 RMS 0.000578398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001272246 RMS 0.000320870 Search for a saddle point. Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.21251 0.00746 0.00974 0.01069 0.01207 Eigenvalues --- 0.01382 0.02018 0.02197 0.02423 0.02663 Eigenvalues --- 0.02733 0.02959 0.03077 0.03555 0.04978 Eigenvalues --- 0.05988 0.06666 0.07917 0.08482 0.09875 Eigenvalues --- 0.10108 0.10908 0.10967 0.11180 0.11394 Eigenvalues --- 0.12947 0.14776 0.15082 0.15230 0.16785 Eigenvalues --- 0.17303 0.22166 0.25765 0.26305 0.26460 Eigenvalues --- 0.26780 0.27285 0.27499 0.27945 0.28125 Eigenvalues --- 0.32423 0.39401 0.42600 0.45908 0.47619 Eigenvalues --- 0.50221 0.60592 0.61792 0.67963 0.69447 Eigenvalues --- 0.82149 Eigenvectors required to have negative eigenvalues: R15 R13 A20 R9 D20 1 0.61507 -0.32660 0.23894 -0.23297 0.20627 D27 A28 D17 R7 R6 1 -0.19532 -0.17456 0.17077 -0.16807 0.14311 RFO step: Lambda0=9.692603637D-07 Lambda=-6.11717270D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02981065 RMS(Int)= 0.00098629 Iteration 2 RMS(Cart)= 0.00223188 RMS(Int)= 0.00008658 Iteration 3 RMS(Cart)= 0.00000487 RMS(Int)= 0.00008655 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55916 -0.00015 0.00000 -0.00199 -0.00199 2.55717 R2 2.73591 0.00014 0.00000 0.00220 0.00220 2.73811 R3 2.05579 -0.00001 0.00000 -0.00023 -0.00023 2.05556 R4 2.75602 0.00017 0.00000 0.00350 0.00350 2.75952 R5 2.06045 0.00000 0.00000 0.00011 0.00011 2.06056 R6 2.75730 0.00009 0.00000 0.00185 0.00185 2.75915 R7 2.58973 -0.00127 0.00000 -0.00690 -0.00690 2.58283 R8 2.75693 0.00020 0.00000 0.00465 0.00465 2.76158 R9 2.60302 -0.00060 0.00000 -0.00736 -0.00736 2.59566 R10 2.56035 -0.00019 0.00000 -0.00236 -0.00236 2.55798 R11 2.05900 0.00000 0.00000 0.00002 0.00002 2.05902 R12 2.06015 0.00000 0.00000 -0.00014 -0.00014 2.06002 R13 2.74955 -0.00038 0.00000 -0.00976 -0.00976 2.73979 R14 2.69696 -0.00008 0.00000 -0.00269 -0.00269 2.69427 R15 3.96866 -0.00032 0.00000 -0.02566 -0.02566 3.94300 R16 2.04931 -0.00013 0.00000 -0.00189 -0.00189 2.04743 R17 2.04747 -0.00010 0.00000 -0.00197 -0.00197 2.04550 R18 2.05000 -0.00002 0.00000 0.00062 0.00062 2.05062 R19 2.04628 0.00000 0.00000 0.00005 0.00005 2.04633 A1 2.09834 0.00002 0.00000 -0.00051 -0.00057 2.09777 A2 2.12663 0.00000 0.00000 0.00114 0.00117 2.12779 A3 2.05818 -0.00002 0.00000 -0.00062 -0.00059 2.05760 A4 2.12214 0.00009 0.00000 0.00251 0.00244 2.12458 A5 2.11849 -0.00006 0.00000 -0.00073 -0.00071 2.11778 A6 2.04255 -0.00004 0.00000 -0.00182 -0.00180 2.04075 A7 2.06251 -0.00017 0.00000 -0.00209 -0.00215 2.06036 A8 2.10641 -0.00012 0.00000 -0.00497 -0.00495 2.10147 A9 2.10712 0.00027 0.00000 0.00640 0.00642 2.11354 A10 2.05244 0.00006 0.00000 -0.00088 -0.00094 2.05150 A11 2.11785 0.00016 0.00000 0.00713 0.00716 2.12501 A12 2.10508 -0.00021 0.00000 -0.00549 -0.00547 2.09962 A13 2.12128 0.00000 0.00000 0.00178 0.00171 2.12299 A14 2.04398 0.00000 0.00000 -0.00182 -0.00179 2.04220 A15 2.11792 0.00000 0.00000 0.00004 0.00008 2.11799 A16 2.10892 -0.00001 0.00000 -0.00041 -0.00048 2.10844 A17 2.05417 -0.00001 0.00000 -0.00075 -0.00072 2.05345 A18 2.12010 0.00002 0.00000 0.00115 0.00118 2.12128 A19 2.26923 0.00013 0.00000 0.01011 0.01011 2.27934 A20 2.10730 0.00071 0.00000 0.02128 0.02128 2.12857 A21 2.13870 0.00017 0.00000 0.00620 0.00592 2.14461 A22 2.11283 0.00009 0.00000 0.00562 0.00533 2.11816 A23 1.95972 -0.00004 0.00000 0.00376 0.00346 1.96318 A24 1.68600 0.00016 0.00000 0.02605 0.02612 1.71212 A25 2.16216 0.00004 0.00000 -0.00147 -0.00172 2.16043 A26 2.13615 -0.00010 0.00000 0.00308 0.00318 2.13933 A27 1.35921 0.00050 0.00000 0.01905 0.01909 1.37830 A28 1.76974 -0.00034 0.00000 -0.03850 -0.03852 1.73122 A29 1.97779 0.00002 0.00000 -0.00287 -0.00277 1.97502 D1 -0.00365 -0.00021 0.00000 -0.02489 -0.02490 -0.02854 D2 -3.14097 -0.00009 0.00000 -0.01530 -0.01530 3.12691 D3 -3.13650 -0.00023 0.00000 -0.02638 -0.02639 3.12030 D4 0.00936 -0.00012 0.00000 -0.01679 -0.01679 -0.00743 D5 -0.01557 0.00007 0.00000 0.01356 0.01355 -0.00202 D6 3.12733 0.00010 0.00000 0.01809 0.01809 -3.13777 D7 3.11762 0.00009 0.00000 0.01500 0.01499 3.13261 D8 -0.02267 0.00012 0.00000 0.01953 0.01953 -0.00314 D9 0.03227 0.00015 0.00000 0.01070 0.01069 0.04296 D10 3.04665 0.00005 0.00000 0.00525 0.00527 3.05192 D11 -3.11341 0.00004 0.00000 0.00151 0.00150 -3.11191 D12 -0.09903 -0.00006 0.00000 -0.00394 -0.00392 -0.10295 D13 -0.04134 0.00004 0.00000 0.01413 0.01412 -0.02722 D14 2.96705 0.00003 0.00000 0.02016 0.02017 2.98722 D15 -3.05566 0.00017 0.00000 0.02044 0.02045 -3.03521 D16 -0.04728 0.00015 0.00000 0.02647 0.02650 -0.02078 D17 -1.94222 -0.00030 0.00000 -0.03613 -0.03615 -1.97837 D18 2.94806 -0.00100 0.00000 -0.07631 -0.07629 2.87177 D19 -0.05726 -0.00064 0.00000 -0.06407 -0.06406 -0.12132 D20 1.06889 -0.00043 0.00000 -0.04236 -0.04239 1.02650 D21 -0.32401 -0.00113 0.00000 -0.08255 -0.08253 -0.40655 D22 2.95385 -0.00077 0.00000 -0.07031 -0.07030 2.88355 D23 0.02397 -0.00018 0.00000 -0.02545 -0.02545 -0.00148 D24 -3.11593 -0.00015 0.00000 -0.02562 -0.02563 -3.14156 D25 -2.98544 -0.00019 0.00000 -0.03244 -0.03242 -3.01785 D26 0.15785 -0.00017 0.00000 -0.03261 -0.03259 0.12526 D27 0.50987 -0.00036 0.00000 -0.03719 -0.03723 0.47264 D28 -3.06102 0.00027 0.00000 0.00801 0.00806 -3.05296 D29 -2.76892 -0.00036 0.00000 -0.03059 -0.03064 -2.79956 D30 -0.05662 0.00027 0.00000 0.01460 0.01465 -0.04198 D31 0.00472 0.00013 0.00000 0.01223 0.01223 0.01694 D32 -3.13823 0.00010 0.00000 0.00752 0.00751 -3.13072 D33 -3.13864 0.00011 0.00000 0.01240 0.01241 -3.12624 D34 0.00160 0.00008 0.00000 0.00769 0.00769 0.00929 D35 1.85138 -0.00067 0.00000 -0.08519 -0.08519 1.76619 D36 -0.76686 0.00033 0.00000 0.08581 0.08545 -0.68141 D37 1.38529 0.00034 0.00000 0.07954 0.07989 1.46518 D38 -2.94839 0.00048 0.00000 0.08490 0.08491 -2.86348 Item Value Threshold Converged? Maximum Force 0.001272 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.135627 0.001800 NO RMS Displacement 0.030116 0.001200 NO Predicted change in Energy=-3.274240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.762390 0.369897 -0.753183 2 6 0 -1.848161 1.308191 -0.414173 3 6 0 -0.699613 0.991578 0.430220 4 6 0 -0.526490 -0.392001 0.863312 5 6 0 -1.538217 -1.361526 0.448553 6 6 0 -2.600892 -0.999359 -0.307660 7 1 0 -3.629430 0.606754 -1.365847 8 1 0 -1.944037 2.341011 -0.750431 9 1 0 -1.400509 -2.391399 0.776577 10 1 0 -3.359948 -1.721935 -0.607777 11 16 0 2.038405 -0.428445 -0.295209 12 8 0 1.836696 1.006613 -0.339216 13 8 0 1.719803 -1.439776 -1.248334 14 6 0 0.613249 -0.811347 1.505050 15 1 0 1.232799 -0.148212 2.096892 16 1 0 0.770142 -1.853722 1.751020 17 6 0 0.262578 1.932103 0.670385 18 1 0 0.999458 1.852722 1.463003 19 1 0 0.276982 2.892361 0.170078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353196 0.000000 3 C 2.458043 1.460275 0.000000 4 C 2.862305 2.503884 1.460079 0.000000 5 C 2.437334 2.822720 2.498137 1.461367 0.000000 6 C 1.448943 2.429555 2.850115 2.458293 1.353625 7 H 1.087758 2.137901 3.458001 3.949038 3.396961 8 H 2.134244 1.090402 2.182543 3.476055 3.912931 9 H 3.437971 3.912192 3.472138 2.183809 1.089588 10 H 2.180363 3.391850 3.939285 3.458513 2.136453 11 S 4.888222 4.258574 3.168509 2.814638 3.770417 12 O 4.661369 3.697937 2.650494 2.997807 4.197463 13 O 4.859027 4.580122 3.818717 3.256182 3.674268 14 C 4.229644 3.772850 2.475763 1.373566 2.459205 15 H 4.934866 4.233069 2.794841 2.162465 3.444950 16 H 4.867679 4.641257 3.464163 2.146138 2.695774 17 C 3.690185 2.453722 1.366777 2.461972 3.760327 18 H 4.611046 3.453872 2.166807 2.779735 4.219039 19 H 4.056232 2.714254 2.152763 3.451547 4.633363 6 7 8 9 10 6 C 0.000000 7 H 2.181112 0.000000 8 H 3.433013 2.495383 0.000000 9 H 2.134072 4.306622 5.002287 0.000000 10 H 1.090115 2.463753 4.304960 2.490787 0.000000 11 S 4.674310 5.860227 4.872058 4.102199 5.559949 12 O 4.870021 5.576055 4.030342 4.823999 5.875560 13 O 4.443787 5.728559 5.288287 3.839557 5.127748 14 C 3.694857 5.315391 4.643733 2.661288 4.591242 15 H 4.604727 6.016794 4.939207 3.702625 5.557443 16 H 4.041283 5.926638 5.587468 2.439335 4.758039 17 C 4.213016 4.588085 2.656139 4.633551 5.301734 18 H 4.922615 5.566097 3.715087 4.923777 6.005890 19 H 4.863731 4.779448 2.466627 5.576731 5.926554 11 12 13 14 15 11 S 0.000000 12 O 1.449832 0.000000 13 O 1.425744 2.612466 0.000000 14 C 2.327792 2.864109 3.033235 0.000000 15 H 2.539622 2.762777 3.618819 1.083452 0.000000 16 H 2.797670 3.699749 3.173221 1.082434 1.800679 17 C 3.107751 2.086545 4.144219 2.888970 2.702584 18 H 3.061771 2.159829 4.325597 2.692245 2.111871 19 H 3.787724 2.499627 4.781322 3.951288 3.724417 16 17 18 19 16 H 0.000000 17 C 3.969617 0.000000 18 H 3.724683 1.085143 0.000000 19 H 5.026718 1.082872 1.809552 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778215 0.159585 -0.767631 2 6 0 -1.928778 1.178086 -0.498836 3 6 0 -0.759378 0.997306 0.356866 4 6 0 -0.491936 -0.339062 0.880722 5 6 0 -1.436718 -1.400334 0.539133 6 6 0 -2.523311 -1.162471 -0.232254 7 1 0 -3.660791 0.295582 -1.388745 8 1 0 -2.095169 2.177036 -0.903052 9 1 0 -1.228809 -2.394088 0.934642 10 1 0 -3.232441 -1.953155 -0.477824 11 16 0 2.066712 -0.280738 -0.290647 12 8 0 1.768213 1.131215 -0.429566 13 8 0 1.814982 -1.373271 -1.171414 14 6 0 0.675137 -0.636380 1.541197 15 1 0 1.249816 0.105430 2.082796 16 1 0 0.902832 -1.646827 1.855546 17 6 0 0.137521 2.014586 0.526556 18 1 0 0.880012 2.038725 1.317542 19 1 0 0.085667 2.937661 -0.037230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6609142 0.8100447 0.6890598 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 341.1469249212 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: "H:\3rd year\Transition States\Ex 3\DA-endo\TS-endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001851 0.000102 0.002942 Ang= -0.40 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) = -0.536938956287E-02 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9998 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 -0.000259231 -0.000659866 0.000048952 2 6 0.000525093 0.000279217 0.000459036 3 6 -0.002223748 -0.002191996 -0.001687563 4 6 -0.001529734 0.000125101 -0.000469061 5 6 0.000506749 0.000166885 0.000337828 6 6 -0.000383730 0.000428244 -0.000336737 7 1 0.000041144 -0.000020663 -0.000067231 8 1 -0.000005573 0.000003847 0.000033770 9 1 -0.000009696 0.000010712 0.000043849 10 1 0.000017549 0.000007558 -0.000012886 11 16 -0.000208978 -0.002389115 0.000443133 12 8 -0.000270908 0.002535938 -0.000293418 13 8 0.000062614 -0.000008196 -0.000023034 14 6 0.001465211 0.000113269 -0.000110873 15 1 -0.000164316 0.000090234 0.000322043 16 1 -0.000077962 -0.000106053 0.000178956 17 6 0.002898674 0.001472358 0.001282239 18 1 0.000240763 -0.000134221 -0.000114772 19 1 -0.000623918 0.000276746 -0.000034232 ------------------------------------------------------------------- Cartesian Forces: Max 0.002898674 RMS 0.000886248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002905174 RMS 0.000523487 Search for a saddle point. Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.14088 -0.00159 0.00896 0.01015 0.01202 Eigenvalues --- 0.01370 0.02004 0.02204 0.02383 0.02427 Eigenvalues --- 0.02690 0.02849 0.03022 0.03446 0.05128 Eigenvalues --- 0.05985 0.06448 0.07763 0.08390 0.09785 Eigenvalues --- 0.10092 0.10904 0.10966 0.11179 0.11393 Eigenvalues --- 0.12838 0.14764 0.14987 0.15143 0.16202 Eigenvalues --- 0.16923 0.22215 0.25768 0.26305 0.26460 Eigenvalues --- 0.26780 0.27272 0.27500 0.27939 0.28126 Eigenvalues --- 0.32435 0.39408 0.42607 0.45919 0.47567 Eigenvalues --- 0.50262 0.60598 0.61829 0.68013 0.69439 Eigenvalues --- 0.82067 Eigenvectors required to have negative eigenvalues: R15 R13 D17 D20 R9 1 0.56421 -0.31102 0.25824 0.25149 -0.23305 A20 A28 D27 R7 D18 1 0.21023 -0.19255 -0.17739 -0.16054 0.15830 RFO step: Lambda0=5.666195575D-05 Lambda=-1.60450117D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.844 Iteration 1 RMS(Cart)= 0.13160398 RMS(Int)= 0.00717206 Iteration 2 RMS(Cart)= 0.00975221 RMS(Int)= 0.00089648 Iteration 3 RMS(Cart)= 0.00002107 RMS(Int)= 0.00089635 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00089635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55717 0.00048 0.00000 0.00264 0.00310 2.56027 R2 2.73811 -0.00030 0.00000 -0.00159 -0.00124 2.73686 R3 2.05556 0.00000 0.00000 0.00126 0.00126 2.05682 R4 2.75952 -0.00045 0.00000 -0.00059 -0.00048 2.75905 R5 2.06056 -0.00001 0.00000 -0.00067 -0.00067 2.05989 R6 2.75915 -0.00053 0.00000 0.01000 0.00964 2.76879 R7 2.58283 0.00291 0.00000 -0.00175 -0.00175 2.58109 R8 2.76158 -0.00038 0.00000 -0.00632 -0.00676 2.75482 R9 2.59566 0.00117 0.00000 0.00522 0.00522 2.60088 R10 2.55798 0.00044 0.00000 0.00352 0.00343 2.56141 R11 2.05902 0.00000 0.00000 0.00148 0.00148 2.06050 R12 2.06002 -0.00001 0.00000 0.00002 0.00002 2.06004 R13 2.73979 0.00237 0.00000 0.02464 0.02464 2.76442 R14 2.69427 0.00001 0.00000 0.00413 0.00413 2.69839 R15 3.94300 -0.00044 0.00000 0.25281 0.25281 4.19581 R16 2.04743 0.00014 0.00000 0.00386 0.00386 2.05129 R17 2.04550 0.00013 0.00000 0.00038 0.00038 2.04589 R18 2.05062 0.00009 0.00000 -0.00108 -0.00108 2.04954 R19 2.04633 0.00025 0.00000 -0.00462 -0.00462 2.04171 A1 2.09777 -0.00003 0.00000 0.00296 0.00229 2.10006 A2 2.12779 0.00002 0.00000 -0.00139 -0.00108 2.12672 A3 2.05760 0.00001 0.00000 -0.00150 -0.00119 2.05641 A4 2.12458 -0.00016 0.00000 -0.00467 -0.00557 2.11901 A5 2.11778 0.00009 0.00000 0.00351 0.00395 2.12173 A6 2.04075 0.00007 0.00000 0.00122 0.00167 2.04242 A7 2.06036 0.00022 0.00000 0.00380 0.00016 2.06052 A8 2.10147 0.00057 0.00000 0.00598 0.00500 2.10647 A9 2.11354 -0.00078 0.00000 0.00346 0.00247 2.11600 A10 2.05150 0.00015 0.00000 -0.00052 -0.00305 2.04845 A11 2.12501 -0.00074 0.00000 -0.00213 -0.00115 2.12386 A12 2.09962 0.00060 0.00000 0.00672 0.00769 2.10730 A13 2.12299 -0.00012 0.00000 -0.00036 -0.00245 2.12055 A14 2.04220 0.00004 0.00000 0.00284 0.00380 2.04600 A15 2.11799 0.00008 0.00000 -0.00246 -0.00151 2.11649 A16 2.10844 -0.00005 0.00000 0.00094 -0.00034 2.10811 A17 2.05345 0.00002 0.00000 -0.00040 0.00019 2.05364 A18 2.12128 0.00003 0.00000 -0.00061 -0.00002 2.12126 A19 2.27934 0.00004 0.00000 -0.00887 -0.00887 2.27046 A20 2.12857 -0.00152 0.00000 -0.04586 -0.04586 2.08271 A21 2.14461 -0.00018 0.00000 -0.00802 -0.00819 2.13643 A22 2.11816 0.00000 0.00000 0.00679 0.00663 2.12479 A23 1.96318 0.00004 0.00000 0.01242 0.01225 1.97543 A24 1.71212 -0.00096 0.00000 -0.03447 -0.03383 1.67828 A25 2.16043 0.00016 0.00000 0.00492 0.00171 2.16214 A26 2.13933 -0.00034 0.00000 0.01047 0.00981 2.14914 A27 1.37830 0.00015 0.00000 -0.11276 -0.11258 1.26572 A28 1.73122 0.00082 0.00000 0.07332 0.07298 1.80421 A29 1.97502 0.00021 0.00000 -0.00526 -0.00447 1.97055 D1 -0.02854 0.00004 0.00000 -0.03659 -0.03648 -0.06502 D2 3.12691 -0.00001 0.00000 -0.04255 -0.04245 3.08446 D3 3.12030 0.00007 0.00000 -0.04641 -0.04632 3.07398 D4 -0.00743 0.00002 0.00000 -0.05237 -0.05230 -0.05973 D5 -0.00202 0.00001 0.00000 0.06403 0.06408 0.06206 D6 -3.13777 0.00001 0.00000 0.07834 0.07842 -3.05935 D7 3.13261 -0.00002 0.00000 0.07347 0.07354 -3.07704 D8 -0.00314 -0.00002 0.00000 0.08777 0.08787 0.08473 D9 0.04296 -0.00007 0.00000 -0.07543 -0.07537 -0.03242 D10 3.05192 -0.00007 0.00000 0.03641 0.03652 3.08844 D11 -3.11191 -0.00002 0.00000 -0.06970 -0.06964 3.10163 D12 -0.10295 -0.00002 0.00000 0.04214 0.04226 -0.06070 D13 -0.02722 0.00005 0.00000 0.15649 0.15651 0.12930 D14 2.98722 0.00012 0.00000 0.19350 0.19349 -3.10248 D15 -3.03521 -0.00006 0.00000 0.04365 0.04377 -2.99144 D16 -0.02078 0.00002 0.00000 0.08065 0.08075 0.05997 D17 -1.97837 -0.00019 0.00000 -0.17003 -0.16995 -2.14832 D18 2.87177 0.00025 0.00000 -0.01189 -0.01196 2.85980 D19 -0.12132 0.00003 0.00000 -0.10048 -0.10049 -0.22181 D20 1.02650 -0.00011 0.00000 -0.05472 -0.05463 0.97187 D21 -0.40655 0.00033 0.00000 0.10342 0.10336 -0.30319 D22 2.88355 0.00011 0.00000 0.01484 0.01483 2.89838 D23 -0.00148 -0.00001 0.00000 -0.13526 -0.13499 -0.13647 D24 -3.14156 -0.00001 0.00000 -0.15555 -0.15536 2.98627 D25 -3.01785 0.00001 0.00000 -0.17104 -0.17093 3.09440 D26 0.12526 0.00002 0.00000 -0.19133 -0.19131 -0.06605 D27 0.47264 0.00027 0.00000 -0.10695 -0.10695 0.36569 D28 -3.05296 -0.00018 0.00000 -0.06813 -0.06808 -3.12105 D29 -2.79956 0.00031 0.00000 -0.06949 -0.06953 -2.86909 D30 -0.04198 -0.00014 0.00000 -0.03066 -0.03066 -0.07264 D31 0.01694 -0.00002 0.00000 0.02531 0.02541 0.04235 D32 -3.13072 -0.00002 0.00000 0.01044 0.01051 -3.12021 D33 -3.12624 -0.00003 0.00000 0.04648 0.04661 -3.07963 D34 0.00929 -0.00003 0.00000 0.03162 0.03171 0.04100 D35 1.76619 0.00013 0.00000 0.06514 0.06514 1.83134 D36 -0.68141 -0.00023 0.00000 -0.05014 -0.05258 -0.73399 D37 1.46518 0.00007 0.00000 -0.04516 -0.04135 1.42383 D38 -2.86348 0.00018 0.00000 -0.07197 -0.07333 -2.93681 Item Value Threshold Converged? Maximum Force 0.002905 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.499840 0.001800 NO RMS Displacement 0.133578 0.001200 NO Predicted change in Energy=-4.418835D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.836118 0.399298 -0.671185 2 6 0 -1.916656 1.344880 -0.361271 3 6 0 -0.696328 1.009845 0.366893 4 6 0 -0.507970 -0.378952 0.794111 5 6 0 -1.473057 -1.362930 0.319199 6 6 0 -2.589511 -0.992156 -0.354055 7 1 0 -3.776338 0.650331 -1.158665 8 1 0 -2.057500 2.389926 -0.637390 9 1 0 -1.251008 -2.412881 0.512073 10 1 0 -3.321462 -1.725783 -0.692300 11 16 0 2.079115 -0.545850 -0.165125 12 8 0 1.929469 0.895314 -0.366709 13 8 0 1.792156 -1.632271 -1.046217 14 6 0 0.592123 -0.767962 1.524000 15 1 0 1.188271 -0.064882 2.097226 16 1 0 0.741577 -1.797387 1.824085 17 6 0 0.249677 1.962587 0.617709 18 1 0 1.039974 1.851334 1.352112 19 1 0 0.254011 2.931049 0.138770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354837 0.000000 3 C 2.455417 1.460024 0.000000 4 C 2.858852 2.508166 1.465179 0.000000 5 C 2.438082 2.827022 2.497127 1.457788 0.000000 6 C 1.448286 2.431980 2.848142 2.455018 1.355438 7 H 1.088425 2.139312 3.455870 3.943981 3.397411 8 H 2.137753 1.090046 2.183116 3.480937 3.916703 9 H 3.438172 3.914918 3.470418 2.183694 1.090369 10 H 2.179902 3.392938 3.936607 3.455301 2.138082 11 S 5.030797 4.424874 3.225881 2.764235 3.676971 12 O 4.800995 3.872314 2.728754 2.985359 4.140932 13 O 5.068416 4.804983 3.894895 3.201280 3.549439 14 C 4.234875 3.783163 2.481854 1.376326 2.463838 15 H 4.906655 4.203832 2.775032 2.161940 3.453835 16 H 4.883820 4.660024 3.474411 2.152713 2.712570 17 C 3.691510 2.456208 1.365852 2.467378 3.757124 18 H 4.607192 3.454538 2.166450 2.771583 4.208768 19 H 4.076111 2.734550 2.155507 3.459218 4.631800 6 7 8 9 10 6 C 0.000000 7 H 2.180303 0.000000 8 H 3.435374 2.500465 0.000000 9 H 2.135469 4.307194 5.003864 0.000000 10 H 1.090124 2.463802 4.305772 2.491866 0.000000 11 S 4.693714 6.058407 5.094447 3.877386 5.553052 12 O 4.897334 5.765713 4.266504 4.672457 5.877792 13 O 4.481946 6.019223 5.582567 3.506917 5.126704 14 C 3.701371 5.318994 4.654499 2.669623 4.598429 15 H 4.597853 5.979941 4.902982 3.738434 5.556774 16 H 4.060645 5.941353 5.606004 2.463859 4.779708 17 C 4.211392 4.591984 2.661006 4.626871 5.298418 18 H 4.916258 5.562667 3.720556 4.913023 5.999792 19 H 4.870321 4.809233 2.497663 5.564353 5.929651 11 12 13 14 15 11 S 0.000000 12 O 1.462868 0.000000 13 O 1.427928 2.620930 0.000000 14 C 2.261332 2.851274 2.965320 0.000000 15 H 2.478540 2.746329 3.564072 1.085496 0.000000 16 H 2.704129 3.668966 3.060983 1.082637 1.809894 17 C 3.201863 2.220327 4.250988 2.897332 2.679657 18 H 3.021309 2.158592 4.295726 2.662861 2.061328 19 H 3.938550 2.684564 4.959230 3.964324 3.699188 16 17 18 19 16 H 0.000000 17 C 3.979286 0.000000 18 H 3.691202 1.084570 0.000000 19 H 5.043423 1.080426 1.804361 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.898460 0.024631 -0.634168 2 6 0 -2.105548 1.105181 -0.435969 3 6 0 -0.833117 0.995746 0.271571 4 6 0 -0.450416 -0.315030 0.802755 5 6 0 -1.287662 -1.453530 0.445004 6 6 0 -2.460530 -1.290542 -0.214563 7 1 0 -3.875985 0.108201 -1.105474 8 1 0 -2.391472 2.095500 -0.790533 9 1 0 -0.922774 -2.445178 0.714065 10 1 0 -3.096644 -2.139647 -0.465062 11 16 0 2.110272 -0.223618 -0.234315 12 8 0 1.764756 1.163172 -0.546430 13 8 0 1.948074 -1.409322 -1.013275 14 6 0 0.710131 -0.493342 1.520813 15 1 0 1.221819 0.327873 2.012832 16 1 0 1.003120 -1.465064 1.897665 17 6 0 -0.016383 2.081801 0.409351 18 1 0 0.800334 2.137755 1.120783 19 1 0 -0.153488 2.998156 -0.146361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7039835 0.7977994 0.6606657 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 340.2512961729 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: "H:\3rd year\Transition States\Ex 3\DA-endo\TS-endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999473 0.021122 -0.002233 -0.024556 Ang= 3.72 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) = -0.375943255528E-02 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9999 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 0.000202967 0.003217196 0.001098209 2 6 -0.000830355 -0.002720348 -0.003749493 3 6 0.001216947 0.004113086 0.005741716 4 6 0.002011501 0.001134486 0.003775744 5 6 -0.002310267 -0.001079564 -0.002264237 6 6 0.002249120 -0.001460511 0.000772428 7 1 0.000681247 -0.000094968 -0.000990911 8 1 -0.000343806 -0.000010173 0.000417333 9 1 -0.000636578 0.000169403 0.001358106 10 1 -0.000044111 -0.000033010 0.000216055 11 16 0.003799761 0.012139452 -0.007613307 12 8 0.001267540 -0.012633271 0.001697726 13 8 0.000069128 0.000438389 -0.000447380 14 6 -0.002666775 0.001065847 -0.002458637 15 1 -0.001974561 -0.000218328 0.003334128 16 1 -0.000900732 -0.000361739 0.000977604 17 6 -0.000655337 -0.004521059 -0.001360204 18 1 0.000514272 0.000018296 -0.000647381 19 1 -0.001649958 0.000836817 0.000142501 ------------------------------------------------------------------- Cartesian Forces: Max 0.012633271 RMS 0.003163795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022613028 RMS 0.004516575 Search for a saddle point. Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15060 0.00546 0.00903 0.01028 0.01204 Eigenvalues --- 0.01405 0.02010 0.02210 0.02407 0.02472 Eigenvalues --- 0.02755 0.02883 0.03023 0.03460 0.05151 Eigenvalues --- 0.05988 0.06687 0.07839 0.08356 0.09812 Eigenvalues --- 0.10099 0.10906 0.10965 0.11179 0.11391 Eigenvalues --- 0.12757 0.14771 0.15119 0.15168 0.16498 Eigenvalues --- 0.17312 0.22255 0.25760 0.26300 0.26459 Eigenvalues --- 0.26781 0.27271 0.27497 0.27943 0.28125 Eigenvalues --- 0.32399 0.39451 0.42599 0.45853 0.47516 Eigenvalues --- 0.50255 0.60582 0.61782 0.68040 0.69480 Eigenvalues --- 0.81958 Eigenvectors required to have negative eigenvalues: R15 R13 R9 D20 D27 1 0.63614 -0.29738 -0.22369 0.22133 -0.20865 A20 D21 D17 D29 R7 1 0.19435 0.18613 0.17639 -0.16092 -0.15776 RFO step: Lambda0=4.090032703D-03 Lambda=-6.26934536D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07011331 RMS(Int)= 0.00178596 Iteration 2 RMS(Cart)= 0.00309074 RMS(Int)= 0.00037994 Iteration 3 RMS(Cart)= 0.00000375 RMS(Int)= 0.00037994 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56027 -0.00261 0.00000 -0.00144 -0.00136 2.55891 R2 2.73686 0.00076 0.00000 -0.00040 -0.00037 2.73649 R3 2.05682 -0.00017 0.00000 -0.00112 -0.00112 2.05570 R4 2.75905 0.00149 0.00000 -0.00308 -0.00303 2.75601 R5 2.05989 -0.00007 0.00000 0.00038 0.00038 2.06027 R6 2.76879 0.00125 0.00000 -0.01160 -0.01163 2.75716 R7 2.58109 -0.00179 0.00000 0.00734 0.00734 2.58843 R8 2.75482 0.00178 0.00000 0.00316 0.00308 2.75790 R9 2.60088 -0.00358 0.00000 0.00112 0.00112 2.60200 R10 2.56141 -0.00223 0.00000 -0.00148 -0.00152 2.55989 R11 2.06050 -0.00005 0.00000 -0.00115 -0.00115 2.05935 R12 2.06004 -0.00002 0.00000 0.00001 0.00001 2.06004 R13 2.76442 -0.01311 0.00000 -0.01794 -0.01794 2.74648 R14 2.69839 -0.00007 0.00000 -0.00151 -0.00151 2.69688 R15 4.19581 0.00673 0.00000 -0.20735 -0.20735 3.98846 R16 2.05129 0.00053 0.00000 -0.00204 -0.00204 2.04925 R17 2.04589 0.00049 0.00000 0.00092 0.00092 2.04681 R18 2.04954 -0.00007 0.00000 0.00197 0.00197 2.05151 R19 2.04171 0.00068 0.00000 0.00488 0.00488 2.04659 A1 2.10006 -0.00012 0.00000 -0.00185 -0.00198 2.09808 A2 2.12672 -0.00004 0.00000 0.00017 0.00022 2.12694 A3 2.05641 0.00016 0.00000 0.00170 0.00175 2.05816 A4 2.11901 0.00156 0.00000 0.00326 0.00316 2.12217 A5 2.12173 -0.00090 0.00000 -0.00328 -0.00324 2.11850 A6 2.04242 -0.00065 0.00000 -0.00001 0.00004 2.04246 A7 2.06052 -0.00185 0.00000 0.00212 0.00133 2.06185 A8 2.10647 -0.00477 0.00000 0.00455 0.00408 2.11055 A9 2.11600 0.00663 0.00000 -0.00781 -0.00825 2.10776 A10 2.04845 -0.00010 0.00000 0.00423 0.00380 2.05224 A11 2.12386 0.00284 0.00000 -0.00190 -0.00182 2.12203 A12 2.10730 -0.00254 0.00000 -0.00425 -0.00415 2.10315 A13 2.12055 0.00033 0.00000 0.00013 -0.00025 2.12030 A14 2.04600 -0.00032 0.00000 -0.00151 -0.00134 2.04465 A15 2.11649 0.00001 0.00000 0.00154 0.00171 2.11819 A16 2.10811 0.00008 0.00000 0.00075 0.00049 2.10860 A17 2.05364 0.00007 0.00000 0.00030 0.00042 2.05406 A18 2.12126 -0.00013 0.00000 -0.00097 -0.00085 2.12041 A19 2.27046 -0.00155 0.00000 0.00058 0.00058 2.27105 A20 2.08271 0.02261 0.00000 0.03216 0.03216 2.11487 A21 2.13643 -0.00017 0.00000 0.00203 0.00148 2.13791 A22 2.12479 -0.00095 0.00000 -0.00823 -0.00878 2.11601 A23 1.97543 -0.00009 0.00000 -0.01179 -0.01238 1.96305 A24 1.67828 0.01521 0.00000 0.02985 0.03017 1.70846 A25 2.16214 0.00131 0.00000 0.00144 -0.00054 2.16160 A26 2.14914 -0.00199 0.00000 -0.01096 -0.01151 2.13763 A27 1.26572 0.00088 0.00000 0.07513 0.07518 1.34090 A28 1.80421 -0.01275 0.00000 -0.03635 -0.03634 1.76787 A29 1.97055 0.00042 0.00000 0.00573 0.00558 1.97613 D1 -0.06502 0.00075 0.00000 0.01461 0.01460 -0.05043 D2 3.08446 -0.00025 0.00000 0.01881 0.01873 3.10319 D3 3.07398 0.00121 0.00000 0.02339 0.02344 3.09742 D4 -0.05973 0.00021 0.00000 0.02760 0.02758 -0.03215 D5 0.06206 0.00061 0.00000 -0.02778 -0.02770 0.03437 D6 -3.05935 -0.00042 0.00000 -0.03187 -0.03178 -3.09113 D7 -3.07704 0.00017 0.00000 -0.03621 -0.03620 -3.11323 D8 0.08473 -0.00086 0.00000 -0.04030 -0.04028 0.04445 D9 -0.03242 -0.00180 0.00000 0.03386 0.03388 0.00147 D10 3.08844 -0.00110 0.00000 -0.02810 -0.02834 3.06010 D11 3.10163 -0.00085 0.00000 0.02982 0.02990 3.13154 D12 -0.06070 -0.00015 0.00000 -0.03214 -0.03232 -0.09302 D13 0.12930 0.00148 0.00000 -0.06802 -0.06802 0.06128 D14 -3.10248 0.00388 0.00000 -0.09245 -0.09244 3.08827 D15 -2.99144 0.00092 0.00000 -0.00586 -0.00605 -2.99749 D16 0.05997 0.00332 0.00000 -0.03029 -0.03047 0.02950 D17 -2.14832 0.01181 0.00000 0.09696 0.09695 -2.05137 D18 2.85980 0.00069 0.00000 -0.01364 -0.01364 2.84616 D19 -0.22181 0.00640 0.00000 0.06970 0.06960 -0.15221 D20 0.97187 0.01243 0.00000 0.03314 0.03320 1.00507 D21 -0.30319 0.00131 0.00000 -0.07746 -0.07739 -0.38058 D22 2.89838 0.00702 0.00000 0.00588 0.00585 2.90423 D23 -0.13647 -0.00031 0.00000 0.05770 0.05768 -0.07879 D24 2.98627 0.00100 0.00000 0.06696 0.06699 3.05326 D25 3.09440 -0.00298 0.00000 0.08176 0.08170 -3.10708 D26 -0.06605 -0.00167 0.00000 0.09102 0.09101 0.02496 D27 0.36569 0.00201 0.00000 0.09547 0.09533 0.46102 D28 -3.12105 -0.00236 0.00000 0.02856 0.02860 -3.09245 D29 -2.86909 0.00463 0.00000 0.07066 0.07062 -2.79847 D30 -0.07264 0.00026 0.00000 0.00375 0.00389 -0.06875 D31 0.04235 -0.00083 0.00000 -0.01037 -0.01028 0.03207 D32 -3.12021 0.00024 0.00000 -0.00611 -0.00602 -3.12623 D33 -3.07963 -0.00219 0.00000 -0.01997 -0.01995 -3.09958 D34 0.04100 -0.00111 0.00000 -0.01571 -0.01569 0.02531 D35 1.83134 0.00051 0.00000 -0.02529 -0.02529 1.80605 D36 -0.73399 0.00312 0.00000 0.01424 0.01287 -0.72112 D37 1.42383 -0.00023 0.00000 0.00061 0.00239 1.42622 D38 -2.93681 0.00350 0.00000 0.02603 0.02562 -2.91120 Item Value Threshold Converged? Maximum Force 0.022613 0.000450 NO RMS Force 0.004517 0.000300 NO Maximum Displacement 0.245486 0.001800 NO RMS Displacement 0.069977 0.001200 NO Predicted change in Energy=-1.385436D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.802065 0.385983 -0.709329 2 6 0 -1.880869 1.325055 -0.388132 3 6 0 -0.695672 0.996065 0.395489 4 6 0 -0.520140 -0.385512 0.830446 5 6 0 -1.505922 -1.364879 0.384375 6 6 0 -2.596732 -0.996159 -0.329216 7 1 0 -3.707567 0.634086 -1.258773 8 1 0 -1.998793 2.364453 -0.695353 9 1 0 -1.322600 -2.407764 0.641979 10 1 0 -3.340415 -1.725674 -0.650338 11 16 0 2.061468 -0.471939 -0.239961 12 8 0 1.864140 0.962980 -0.359842 13 8 0 1.766659 -1.520959 -1.161555 14 6 0 0.601978 -0.787508 1.519759 15 1 0 1.186617 -0.106789 2.128676 16 1 0 0.747592 -1.823400 1.800622 17 6 0 0.274250 1.933797 0.632334 18 1 0 1.029160 1.840642 1.406922 19 1 0 0.279335 2.901029 0.145159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354115 0.000000 3 C 2.455548 1.458419 0.000000 4 C 2.858897 2.502510 1.459025 0.000000 5 C 2.437559 2.823668 2.496134 1.459419 0.000000 6 C 1.448090 2.429808 2.847487 2.455593 1.354634 7 H 1.087832 2.138290 3.455304 3.945137 3.397505 8 H 2.135365 1.090246 2.181867 3.475166 3.913649 9 H 3.438004 3.912382 3.469848 2.183795 1.089759 10 H 2.180000 3.392047 3.936532 3.455822 2.136860 11 S 4.960876 4.335108 3.187579 2.796058 3.730068 12 O 4.714715 3.762578 2.669131 2.986639 4.162944 13 O 4.971336 4.690676 3.850049 3.238327 3.622713 14 C 4.234788 3.777234 2.475684 1.376918 2.462863 15 H 4.920029 4.218289 2.786259 2.162431 3.446033 16 H 4.876607 4.648895 3.465083 2.148467 2.700800 17 C 3.695876 2.460986 1.369739 2.459572 3.756562 18 H 4.612249 3.457791 2.170565 2.772800 4.212791 19 H 4.068247 2.726641 2.154574 3.451105 4.630587 6 7 8 9 10 6 C 0.000000 7 H 2.180764 0.000000 8 H 3.432972 2.496301 0.000000 9 H 2.135242 4.307410 5.001973 0.000000 10 H 1.090127 2.464440 4.304778 2.491367 0.000000 11 S 4.688454 5.961798 4.973753 3.997142 5.560629 12 O 4.872222 5.653333 4.122978 4.745616 5.865207 13 O 4.472962 5.883947 5.430690 3.685468 5.136678 14 C 3.700539 5.321029 4.648180 2.664531 4.596949 15 H 4.598472 5.998062 4.922297 3.714959 5.553173 16 H 4.050314 5.936968 5.595590 2.443282 4.767448 17 C 4.213283 4.595694 2.667385 4.625923 5.301205 18 H 4.920235 5.567611 3.723229 4.915777 6.003676 19 H 4.866710 4.796399 2.486813 5.567432 5.928051 11 12 13 14 15 11 S 0.000000 12 O 1.453376 0.000000 13 O 1.427127 2.611934 0.000000 14 C 2.307880 2.861845 3.013947 0.000000 15 H 2.551302 2.792161 3.627939 1.084417 0.000000 16 H 2.777895 3.698405 3.147136 1.083126 1.801976 17 C 3.121316 2.110604 4.169012 2.881046 2.689877 18 H 3.020913 2.142180 4.294338 2.665030 2.082837 19 H 3.834218 2.553951 4.844957 3.949547 3.715436 16 17 18 19 16 H 0.000000 17 C 3.963014 0.000000 18 H 3.695874 1.085612 0.000000 19 H 5.027927 1.083006 1.810719 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.840434 0.109110 -0.701761 2 6 0 -2.008955 1.151287 -0.464831 3 6 0 -0.788381 0.992322 0.317419 4 6 0 -0.476876 -0.331832 0.844995 5 6 0 -1.370326 -1.429056 0.487576 6 6 0 -2.499879 -1.216736 -0.229407 7 1 0 -3.772057 0.230869 -1.250060 8 1 0 -2.228997 2.150248 -0.842053 9 1 0 -1.085460 -2.428888 0.814320 10 1 0 -3.174607 -2.034125 -0.484346 11 16 0 2.088023 -0.251612 -0.265320 12 8 0 1.753580 1.146066 -0.481993 13 8 0 1.883201 -1.387123 -1.105174 14 6 0 0.686712 -0.575990 1.539511 15 1 0 1.211276 0.198634 2.087918 16 1 0 0.933662 -1.570758 1.889675 17 6 0 0.090701 2.031699 0.469393 18 1 0 0.860419 2.065789 1.234197 19 1 0 -0.002221 2.957660 -0.084560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6853421 0.8041129 0.6763817 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 340.8498574789 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: "H:\3rd year\Transition States\Ex 3\DA-endo\TS-endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999815 -0.013213 0.001228 0.013931 Ang= -2.20 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) = -0.511473396534E-02 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9999 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 -0.000152116 0.000498175 0.000361341 2 6 0.000411865 -0.000165025 -0.001395731 3 6 0.000191628 0.001247703 0.002137299 4 6 0.001216127 -0.000636106 0.001175710 5 6 -0.000209984 -0.000126057 -0.000688381 6 6 0.000448204 -0.000388389 -0.000168291 7 1 0.000258889 -0.000102668 -0.000478702 8 1 -0.000114797 0.000058039 0.000200922 9 1 -0.000423224 0.000117619 0.000747429 10 1 -0.000116955 0.000034620 0.000170782 11 16 -0.000018612 0.000353442 -0.000500161 12 8 -0.000247660 -0.000057815 0.000284173 13 8 0.000007019 0.000044289 0.000178304 14 6 -0.001006324 0.000048894 -0.000851959 15 1 0.000012024 -0.000214664 -0.000147877 16 1 0.000249444 0.000072981 -0.000358669 17 6 -0.000116369 -0.000663895 -0.000041310 18 1 -0.000065155 0.000123045 -0.000388279 19 1 -0.000324004 -0.000244187 -0.000236599 ------------------------------------------------------------------- Cartesian Forces: Max 0.002137299 RMS 0.000553363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001372767 RMS 0.000395932 Search for a saddle point. Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14533 0.00374 0.00908 0.01025 0.01206 Eigenvalues --- 0.01400 0.02015 0.02211 0.02407 0.02476 Eigenvalues --- 0.02726 0.02848 0.03021 0.03458 0.05177 Eigenvalues --- 0.06038 0.06722 0.07852 0.08363 0.09862 Eigenvalues --- 0.10099 0.10906 0.10966 0.11179 0.11392 Eigenvalues --- 0.12818 0.14798 0.15127 0.15176 0.16497 Eigenvalues --- 0.17324 0.22273 0.25767 0.26305 0.26461 Eigenvalues --- 0.26781 0.27274 0.27499 0.27946 0.28125 Eigenvalues --- 0.32451 0.39549 0.42614 0.45903 0.47596 Eigenvalues --- 0.50286 0.60594 0.61812 0.68177 0.69501 Eigenvalues --- 0.82139 Eigenvectors required to have negative eigenvalues: R15 R13 R9 D20 D27 1 0.63650 -0.30142 -0.22323 0.22068 -0.20698 A20 D21 D17 A28 D29 1 0.19466 0.17660 0.17396 -0.16152 -0.15949 RFO step: Lambda0=1.068132262D-05 Lambda=-9.30405543D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09175722 RMS(Int)= 0.00267420 Iteration 2 RMS(Cart)= 0.00425203 RMS(Int)= 0.00043839 Iteration 3 RMS(Cart)= 0.00000488 RMS(Int)= 0.00043837 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55891 -0.00022 0.00000 -0.00164 -0.00133 2.55758 R2 2.73649 0.00023 0.00000 0.00125 0.00154 2.73804 R3 2.05570 0.00000 0.00000 0.00002 0.00002 2.05573 R4 2.75601 0.00032 0.00000 0.00506 0.00508 2.76110 R5 2.06027 0.00001 0.00000 0.00027 0.00027 2.06054 R6 2.75716 0.00079 0.00000 0.00322 0.00293 2.76009 R7 2.58843 -0.00097 0.00000 -0.00310 -0.00310 2.58533 R8 2.75790 0.00034 0.00000 0.00353 0.00323 2.76113 R9 2.60200 -0.00126 0.00000 -0.00823 -0.00823 2.59377 R10 2.55989 -0.00023 0.00000 -0.00155 -0.00156 2.55833 R11 2.05935 -0.00001 0.00000 -0.00030 -0.00030 2.05905 R12 2.06004 0.00001 0.00000 0.00001 0.00001 2.06005 R13 2.74648 -0.00042 0.00000 0.00112 0.00112 2.74760 R14 2.69688 -0.00015 0.00000 -0.00263 -0.00263 2.69425 R15 3.98846 -0.00033 0.00000 -0.02803 -0.02803 3.96044 R16 2.04925 -0.00021 0.00000 -0.00189 -0.00189 2.04736 R17 2.04681 -0.00013 0.00000 -0.00129 -0.00129 2.04552 R18 2.05151 -0.00033 0.00000 -0.00509 -0.00509 2.04642 R19 2.04659 -0.00011 0.00000 0.00007 0.00007 2.04666 A1 2.09808 0.00003 0.00000 0.00022 -0.00025 2.09783 A2 2.12694 -0.00001 0.00000 0.00066 0.00090 2.12783 A3 2.05816 -0.00003 0.00000 -0.00090 -0.00066 2.05749 A4 2.12217 0.00013 0.00000 0.00263 0.00188 2.12405 A5 2.11850 -0.00006 0.00000 -0.00112 -0.00075 2.11775 A6 2.04246 -0.00007 0.00000 -0.00151 -0.00112 2.04133 A7 2.06185 -0.00014 0.00000 0.00059 -0.00133 2.06052 A8 2.11055 -0.00127 0.00000 -0.02084 -0.02060 2.08995 A9 2.10776 0.00137 0.00000 0.01580 0.01583 2.12358 A10 2.05224 -0.00022 0.00000 -0.00023 -0.00197 2.05028 A11 2.12203 0.00058 0.00000 -0.00005 0.00077 2.12280 A12 2.10315 -0.00038 0.00000 -0.00165 -0.00090 2.10225 A13 2.12030 0.00017 0.00000 0.00497 0.00352 2.12381 A14 2.04465 -0.00011 0.00000 -0.00380 -0.00315 2.04151 A15 2.11819 -0.00006 0.00000 -0.00102 -0.00036 2.11783 A16 2.10860 0.00006 0.00000 0.00063 -0.00022 2.10838 A17 2.05406 -0.00004 0.00000 -0.00079 -0.00043 2.05363 A18 2.12041 -0.00002 0.00000 0.00039 0.00076 2.12117 A19 2.27105 0.00024 0.00000 0.00531 0.00531 2.27636 A20 2.11487 0.00041 0.00000 0.00650 0.00650 2.12138 A21 2.13791 0.00018 0.00000 0.00678 0.00663 2.14454 A22 2.11601 0.00008 0.00000 0.00295 0.00280 2.11880 A23 1.96305 -0.00010 0.00000 0.00108 0.00092 1.96397 A24 1.70846 0.00038 0.00000 -0.00996 -0.01022 1.69823 A25 2.16160 0.00041 0.00000 0.00753 0.00749 2.16910 A26 2.13763 -0.00055 0.00000 -0.01133 -0.01175 2.12588 A27 1.34090 0.00009 0.00000 0.03364 0.03364 1.37454 A28 1.76787 -0.00038 0.00000 -0.03876 -0.03917 1.72870 A29 1.97613 0.00014 0.00000 0.00652 0.00673 1.98286 D1 -0.05043 0.00011 0.00000 0.04099 0.04112 -0.00931 D2 3.10319 0.00017 0.00000 0.04072 0.04102 -3.13898 D3 3.09742 0.00018 0.00000 0.04403 0.04399 3.14141 D4 -0.03215 0.00023 0.00000 0.04377 0.04389 0.01174 D5 0.03437 -0.00020 0.00000 -0.05359 -0.05372 -0.01936 D6 -3.09113 -0.00024 0.00000 -0.07019 -0.07031 3.12174 D7 -3.11323 -0.00027 0.00000 -0.05652 -0.05648 3.11347 D8 0.04445 -0.00031 0.00000 -0.07311 -0.07307 -0.02862 D9 0.00147 0.00025 0.00000 0.04767 0.04769 0.04916 D10 3.06010 -0.00015 0.00000 -0.01241 -0.01168 3.04841 D11 3.13154 0.00019 0.00000 0.04793 0.04779 -3.10386 D12 -0.09302 -0.00021 0.00000 -0.01215 -0.01158 -0.10460 D13 0.06128 -0.00051 0.00000 -0.12109 -0.12101 -0.05973 D14 3.08827 -0.00073 0.00000 -0.14027 -0.14030 2.94797 D15 -2.99749 0.00002 0.00000 -0.05929 -0.05861 -3.05610 D16 0.02950 -0.00020 0.00000 -0.07847 -0.07790 -0.04840 D17 -2.05137 0.00077 0.00000 0.10461 0.10451 -1.94686 D18 2.84616 0.00041 0.00000 0.07052 0.07052 2.91669 D19 -0.15221 0.00037 0.00000 0.04526 0.04540 -0.10682 D20 1.00507 0.00028 0.00000 0.04216 0.04204 1.04711 D21 -0.38058 -0.00008 0.00000 0.00807 0.00805 -0.37253 D22 2.90423 -0.00012 0.00000 -0.01718 -0.01708 2.88715 D23 -0.07879 0.00043 0.00000 0.11255 0.11272 0.03393 D24 3.05326 0.00055 0.00000 0.13106 0.13106 -3.09887 D25 -3.10708 0.00058 0.00000 0.13140 0.13166 -2.97542 D26 0.02496 0.00070 0.00000 0.14991 0.15000 0.17496 D27 0.46102 0.00002 0.00000 0.01984 0.01997 0.48099 D28 -3.09245 0.00048 0.00000 0.05226 0.05243 -3.04002 D29 -2.79847 -0.00019 0.00000 0.00021 0.00004 -2.79843 D30 -0.06875 0.00027 0.00000 0.03262 0.03250 -0.03625 D31 0.03207 -0.00006 0.00000 -0.02586 -0.02598 0.00608 D32 -3.12623 -0.00002 0.00000 -0.00864 -0.00876 -3.13499 D33 -3.09958 -0.00019 0.00000 -0.04514 -0.04510 3.13850 D34 0.02531 -0.00014 0.00000 -0.02792 -0.02788 -0.00257 D35 1.80605 -0.00012 0.00000 -0.02547 -0.02547 1.78058 D36 -0.72112 -0.00023 0.00000 0.03271 0.03300 -0.68811 D37 1.42622 0.00012 0.00000 0.04277 0.04300 1.46922 D38 -2.91120 0.00035 0.00000 0.06033 0.05980 -2.85139 Item Value Threshold Converged? Maximum Force 0.001373 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.360865 0.001800 NO RMS Displacement 0.092007 0.001200 NO Predicted change in Energy=-5.449826D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.740194 0.364268 -0.773049 2 6 0 -1.833029 1.303736 -0.417839 3 6 0 -0.699322 0.987672 0.447984 4 6 0 -0.528676 -0.397625 0.878237 5 6 0 -1.550855 -1.359967 0.473342 6 6 0 -2.598617 -0.999455 -0.304490 7 1 0 -3.585634 0.595715 -1.417309 8 1 0 -1.922799 2.335900 -0.757734 9 1 0 -1.437239 -2.382224 0.832941 10 1 0 -3.363126 -1.718150 -0.600107 11 16 0 2.022629 -0.417784 -0.312137 12 8 0 1.820799 1.021545 -0.352405 13 8 0 1.699667 -1.423788 -1.269411 14 6 0 0.619382 -0.822217 1.499216 15 1 0 1.249014 -0.163554 2.085320 16 1 0 0.780892 -1.866717 1.732929 17 6 0 0.253146 1.938599 0.693417 18 1 0 1.006705 1.861598 1.467322 19 1 0 0.247681 2.895957 0.187035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353411 0.000000 3 C 2.458600 1.461109 0.000000 4 C 2.863222 2.505151 1.460577 0.000000 5 C 2.437417 2.822966 2.497431 1.461127 0.000000 6 C 1.448907 2.429745 2.849950 2.458801 1.353808 7 H 1.087845 2.138190 3.458865 3.949841 3.396995 8 H 2.134409 1.090390 2.183660 3.477375 3.913224 9 H 3.438039 3.912467 3.471154 2.183156 1.089600 10 H 2.180463 3.392081 3.939013 3.458815 2.136566 11 S 4.848559 4.223850 3.156280 2.815413 3.778157 12 O 4.627268 3.665293 2.644386 3.008081 4.209691 13 O 4.812056 4.543623 3.810477 3.260508 3.688787 14 C 4.225835 3.769496 2.473816 1.372563 2.459984 15 H 4.935853 4.232934 2.793242 2.161485 3.445162 16 H 4.863668 4.637904 3.462607 2.145623 2.698221 17 C 3.686344 2.447462 1.368099 2.470495 3.766085 18 H 4.615248 3.453858 2.171019 2.794370 4.231736 19 H 4.032197 2.688940 2.146267 3.453719 4.629211 6 7 8 9 10 6 C 0.000000 7 H 2.181085 0.000000 8 H 3.433184 2.495657 0.000000 9 H 2.134150 4.306662 5.002670 0.000000 10 H 1.090131 2.464001 4.305196 2.490715 0.000000 11 S 4.657716 5.805273 4.831949 4.140158 5.547994 12 O 4.859832 5.526741 3.988276 4.858548 5.868591 13 O 4.425650 5.659918 5.245887 3.895979 5.115319 14 C 3.693276 5.310254 4.640065 2.665939 4.590231 15 H 4.605886 6.018198 4.938686 3.702283 5.558787 16 H 4.040334 5.920651 5.583487 2.448638 4.757942 17 C 4.214325 4.582001 2.645453 4.641808 5.303060 18 H 4.931865 5.568944 3.709155 4.938150 6.015338 19 H 4.849459 4.749667 2.432537 5.578113 5.911642 11 12 13 14 15 11 S 0.000000 12 O 1.453968 0.000000 13 O 1.425736 2.614426 0.000000 14 C 2.326729 2.875997 3.032193 0.000000 15 H 2.531978 2.770180 3.611854 1.083416 0.000000 16 H 2.797072 3.711075 3.170863 1.082445 1.801133 17 C 3.113639 2.095774 4.153404 2.899232 2.710755 18 H 3.064989 2.163295 4.331705 2.711807 2.131168 19 H 3.792162 2.505817 4.784318 3.960404 3.737213 16 17 18 19 16 H 0.000000 17 C 3.979891 0.000000 18 H 3.744579 1.082917 0.000000 19 H 5.035590 1.083045 1.812499 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.746837 0.170957 -0.795841 2 6 0 -1.898958 1.185233 -0.505895 3 6 0 -0.749259 0.996548 0.375824 4 6 0 -0.495234 -0.344360 0.896132 5 6 0 -1.456457 -1.391691 0.558432 6 6 0 -2.523189 -1.147700 -0.238655 7 1 0 -3.603945 0.307525 -1.451676 8 1 0 -2.050896 2.185320 -0.912948 9 1 0 -1.281345 -2.379159 0.984427 10 1 0 -3.242182 -1.929488 -0.484101 11 16 0 2.054128 -0.288020 -0.297238 12 8 0 1.765180 1.130571 -0.431896 13 8 0 1.794204 -1.372833 -1.185125 14 6 0 0.675710 -0.656439 1.540668 15 1 0 1.263347 0.076551 2.080295 16 1 0 0.900145 -1.671466 1.842391 17 6 0 0.143286 2.017738 0.555353 18 1 0 0.899120 2.037973 1.330604 19 1 0 0.080263 2.937445 -0.013114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6459559 0.8146953 0.6948835 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 341.2123313728 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: "H:\3rd year\Transition States\Ex 3\DA-endo\TS-endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 -0.009966 0.001322 0.013379 Ang= -1.92 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) = -0.527259367044E-02 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9998 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 0.000119639 -0.000333079 -0.000227585 2 6 -0.000391883 -0.000560802 0.000873151 3 6 -0.001251966 -0.000093809 -0.001293739 4 6 -0.001485905 0.001182729 -0.001307887 5 6 -0.000009142 0.000004308 0.000567384 6 6 -0.000178225 0.000318350 0.000036748 7 1 -0.000144319 0.000070750 0.000281707 8 1 0.000079704 -0.000072167 -0.000140736 9 1 0.000270055 -0.000097872 -0.000404815 10 1 0.000071118 -0.000001923 -0.000086527 11 16 -0.000099256 0.001304541 -0.000263808 12 8 0.000339065 -0.001612369 0.000120071 13 8 -0.000030051 0.000033899 -0.000071103 14 6 0.001663749 0.000275554 0.000579387 15 1 -0.000125968 0.000090274 0.000495587 16 1 -0.000169244 -0.000142633 0.000347590 17 6 0.001383372 -0.001219583 -0.001001367 18 1 -0.000049400 0.000015625 0.000856939 19 1 0.000008657 0.000838209 0.000639005 ------------------------------------------------------------------- Cartesian Forces: Max 0.001663749 RMS 0.000665111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002766329 RMS 0.000593621 Search for a saddle point. Step number 10 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13960 0.00643 0.00869 0.01032 0.01194 Eigenvalues --- 0.01437 0.01993 0.02213 0.02400 0.02576 Eigenvalues --- 0.02742 0.02936 0.03032 0.03517 0.05185 Eigenvalues --- 0.06155 0.06719 0.07876 0.08340 0.09868 Eigenvalues --- 0.10101 0.10907 0.10966 0.11179 0.11394 Eigenvalues --- 0.12798 0.14811 0.15139 0.15225 0.16729 Eigenvalues --- 0.17507 0.22323 0.25768 0.26309 0.26463 Eigenvalues --- 0.26781 0.27274 0.27501 0.27947 0.28125 Eigenvalues --- 0.32475 0.39637 0.42622 0.45919 0.47693 Eigenvalues --- 0.50293 0.60607 0.61878 0.68285 0.69574 Eigenvalues --- 0.82670 Eigenvectors required to have negative eigenvalues: R15 R13 R9 D20 D21 1 -0.66323 0.30154 0.21320 -0.20717 -0.19165 D27 A20 D17 R7 D18 1 0.18930 -0.18877 -0.16741 0.15700 -0.15188 RFO step: Lambda0=1.829235514D-06 Lambda=-2.68623150D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03041822 RMS(Int)= 0.00029321 Iteration 2 RMS(Cart)= 0.00049219 RMS(Int)= 0.00005635 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55758 0.00011 0.00000 0.00023 0.00026 2.55784 R2 2.73804 -0.00017 0.00000 -0.00058 -0.00055 2.73748 R3 2.05573 -0.00004 0.00000 -0.00009 -0.00009 2.05564 R4 2.76110 -0.00031 0.00000 -0.00263 -0.00263 2.75846 R5 2.06054 -0.00003 0.00000 -0.00004 -0.00004 2.06050 R6 2.76009 -0.00131 0.00000 -0.00030 -0.00032 2.75977 R7 2.58533 0.00069 0.00000 0.00067 0.00067 2.58600 R8 2.76113 -0.00021 0.00000 -0.00082 -0.00085 2.76028 R9 2.59377 0.00172 0.00000 0.00344 0.00344 2.59721 R10 2.55833 0.00011 0.00000 0.00036 0.00036 2.55869 R11 2.05905 -0.00001 0.00000 0.00000 0.00000 2.05904 R12 2.06005 -0.00003 0.00000 -0.00005 -0.00005 2.06000 R13 2.74760 -0.00135 0.00000 -0.00484 -0.00484 2.74276 R14 2.69425 0.00003 0.00000 0.00031 0.00031 2.69456 R15 3.96044 0.00038 0.00000 0.00699 0.00699 3.96743 R16 2.04736 0.00025 0.00000 0.00057 0.00057 2.04793 R17 2.04552 0.00019 0.00000 0.00050 0.00050 2.04602 R18 2.04642 0.00058 0.00000 0.00324 0.00324 2.04966 R19 2.04666 0.00044 0.00000 0.00039 0.00039 2.04705 A1 2.09783 -0.00004 0.00000 0.00038 0.00033 2.09816 A2 2.12783 0.00001 0.00000 -0.00050 -0.00048 2.12735 A3 2.05749 0.00003 0.00000 0.00013 0.00015 2.05765 A4 2.12405 -0.00013 0.00000 0.00004 -0.00004 2.12400 A5 2.11775 0.00005 0.00000 0.00010 0.00014 2.11789 A6 2.04133 0.00009 0.00000 -0.00013 -0.00009 2.04124 A7 2.06052 0.00015 0.00000 0.00040 0.00021 2.06074 A8 2.08995 0.00265 0.00000 0.01353 0.01358 2.10353 A9 2.12358 -0.00277 0.00000 -0.01181 -0.01180 2.11178 A10 2.05028 0.00037 0.00000 0.00180 0.00162 2.05189 A11 2.12280 -0.00095 0.00000 -0.00022 -0.00014 2.12266 A12 2.10225 0.00062 0.00000 -0.00058 -0.00051 2.10173 A13 2.12381 -0.00027 0.00000 -0.00115 -0.00130 2.12251 A14 2.04151 0.00013 0.00000 0.00098 0.00105 2.04256 A15 2.11783 0.00014 0.00000 0.00022 0.00029 2.11812 A16 2.10838 -0.00006 0.00000 0.00029 0.00021 2.10859 A17 2.05363 0.00002 0.00000 -0.00007 -0.00004 2.05360 A18 2.12117 0.00004 0.00000 -0.00022 -0.00018 2.12099 A19 2.27636 -0.00021 0.00000 0.00115 0.00115 2.27750 A20 2.12138 0.00068 0.00000 -0.00148 -0.00148 2.11990 A21 2.14454 -0.00011 0.00000 -0.00147 -0.00149 2.14305 A22 2.11880 -0.00010 0.00000 -0.00116 -0.00117 2.11763 A23 1.96397 -0.00001 0.00000 -0.00094 -0.00096 1.96301 A24 1.69823 0.00003 0.00000 0.00720 0.00712 1.70536 A25 2.16910 -0.00071 0.00000 -0.00510 -0.00513 2.16396 A26 2.12588 0.00082 0.00000 0.00834 0.00819 2.13408 A27 1.37454 0.00045 0.00000 -0.00935 -0.00934 1.36520 A28 1.72870 0.00008 0.00000 0.01770 0.01757 1.74627 A29 1.98286 -0.00020 0.00000 -0.00523 -0.00524 1.97762 D1 -0.00931 -0.00006 0.00000 -0.01383 -0.01380 -0.02311 D2 -3.13898 -0.00021 0.00000 -0.01440 -0.01434 3.12987 D3 3.14141 -0.00006 0.00000 -0.01510 -0.01510 3.12631 D4 0.01174 -0.00021 0.00000 -0.01566 -0.01564 -0.00390 D5 -0.01936 0.00017 0.00000 0.01741 0.01739 -0.00197 D6 3.12174 0.00015 0.00000 0.02297 0.02295 -3.13850 D7 3.11347 0.00017 0.00000 0.01862 0.01863 3.13211 D8 -0.02862 0.00015 0.00000 0.02419 0.02419 -0.00442 D9 0.04916 -0.00021 0.00000 -0.01446 -0.01446 0.03470 D10 3.04841 -0.00020 0.00000 0.00091 0.00104 3.04946 D11 -3.10386 -0.00006 0.00000 -0.01391 -0.01394 -3.11780 D12 -0.10460 -0.00005 0.00000 0.00145 0.00156 -0.10304 D13 -0.05973 0.00036 0.00000 0.03813 0.03814 -0.02160 D14 2.94797 0.00073 0.00000 0.04653 0.04652 2.99449 D15 -3.05610 -0.00012 0.00000 0.02025 0.02037 -3.03573 D16 -0.04840 0.00025 0.00000 0.02865 0.02875 -0.01964 D17 -1.94686 0.00011 0.00000 -0.03003 -0.03007 -1.97693 D18 2.91669 -0.00044 0.00000 -0.02340 -0.02338 2.89330 D19 -0.10682 0.00048 0.00000 -0.00110 -0.00105 -0.10787 D20 1.04711 0.00038 0.00000 -0.01297 -0.01302 1.03409 D21 -0.37253 -0.00017 0.00000 -0.00634 -0.00634 -0.37887 D22 2.88715 0.00076 0.00000 0.01596 0.01599 2.90314 D23 0.03393 -0.00028 0.00000 -0.03596 -0.03593 -0.00200 D24 -3.09887 -0.00029 0.00000 -0.04292 -0.04292 3.14139 D25 -2.97542 -0.00052 0.00000 -0.04428 -0.04424 -3.01966 D26 0.17496 -0.00053 0.00000 -0.05124 -0.05123 0.12373 D27 0.48099 0.00021 0.00000 -0.00867 -0.00865 0.47234 D28 -3.04002 -0.00050 0.00000 -0.02053 -0.02051 -3.06053 D29 -2.79843 0.00057 0.00000 0.00015 0.00013 -2.79830 D30 -0.03625 -0.00014 0.00000 -0.01171 -0.01173 -0.04798 D31 0.00608 0.00002 0.00000 0.00840 0.00838 0.01446 D32 -3.13499 0.00004 0.00000 0.00262 0.00260 -3.13239 D33 3.13850 0.00003 0.00000 0.01567 0.01567 -3.12901 D34 -0.00257 0.00005 0.00000 0.00989 0.00989 0.00732 D35 1.78058 0.00001 0.00000 0.00512 0.00512 1.78570 D36 -0.68811 0.00075 0.00000 -0.01259 -0.01251 -0.70062 D37 1.46922 0.00004 0.00000 -0.01911 -0.01909 1.45013 D38 -2.85139 -0.00014 0.00000 -0.02795 -0.02804 -2.87944 Item Value Threshold Converged? Maximum Force 0.002766 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.114646 0.001800 NO RMS Displacement 0.030403 0.001200 NO Predicted change in Energy=-1.361798D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.762107 0.370717 -0.754075 2 6 0 -1.850948 1.310865 -0.410547 3 6 0 -0.700204 0.992908 0.429372 4 6 0 -0.526493 -0.391155 0.861779 5 6 0 -1.535825 -1.361260 0.444984 6 6 0 -2.598097 -0.999174 -0.312507 7 1 0 -3.628251 0.607227 -1.368210 8 1 0 -1.950458 2.344949 -0.741720 9 1 0 -1.397563 -2.391304 0.772272 10 1 0 -3.355019 -1.722695 -0.615676 11 16 0 2.035633 -0.435980 -0.294153 12 8 0 1.836387 1.000350 -0.356111 13 8 0 1.719922 -1.456139 -1.239033 14 6 0 0.613601 -0.806768 1.507061 15 1 0 1.228438 -0.139975 2.100191 16 1 0 0.769859 -1.847985 1.759467 17 6 0 0.262955 1.933772 0.673849 18 1 0 1.014246 1.844571 1.451045 19 1 0 0.264351 2.900585 0.185274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353551 0.000000 3 C 2.457461 1.459717 0.000000 4 C 2.861713 2.503970 1.460405 0.000000 5 C 2.437469 2.823382 2.498123 1.460676 0.000000 6 C 1.448614 2.429840 2.849697 2.457677 1.354001 7 H 1.087798 2.137997 3.457385 3.948484 3.397184 8 H 2.134600 1.090371 2.182340 3.476371 3.913588 9 H 3.438092 3.912886 3.472288 2.183431 1.089598 10 H 2.180155 3.392167 3.938867 3.457808 2.136610 11 S 4.886778 4.262690 3.170176 2.811170 3.762683 12 O 4.658429 3.700787 2.655434 3.000457 4.194136 13 O 4.864275 4.592799 3.826017 3.254839 3.666716 14 C 4.230202 3.773008 2.475142 1.374386 2.460793 15 H 4.932757 4.229819 2.791903 2.162531 3.445636 16 H 4.869837 4.642835 3.464233 2.146794 2.698323 17 C 3.692304 2.456118 1.368455 2.462485 3.761015 18 H 4.614721 3.458281 2.169905 2.778414 4.218102 19 H 4.054881 2.712325 2.151553 3.452339 4.633726 6 7 8 9 10 6 C 0.000000 7 H 2.180883 0.000000 8 H 3.433193 2.495427 0.000000 9 H 2.134491 4.306835 5.002995 0.000000 10 H 1.090104 2.463636 4.305161 2.490998 0.000000 11 S 4.667867 5.858453 4.880862 4.092358 5.551410 12 O 4.864632 5.571460 4.036934 4.820270 5.867968 13 O 4.439882 5.733857 5.307285 3.826042 5.120025 14 C 3.696329 5.316002 4.643784 2.663729 4.592917 15 H 4.604531 6.014612 4.935250 3.705096 5.557790 16 H 4.044339 5.929064 5.588985 2.442840 4.761473 17 C 4.214343 4.590339 2.659342 4.633929 5.303053 18 H 4.924025 5.570638 3.721300 4.921402 6.007263 19 H 4.863077 4.777568 2.464433 5.577689 5.925883 11 12 13 14 15 11 S 0.000000 12 O 1.451407 0.000000 13 O 1.425901 2.612939 0.000000 14 C 2.324658 2.869197 3.030951 0.000000 15 H 2.544026 2.775494 3.622742 1.083716 0.000000 16 H 2.795228 3.704884 3.169727 1.082709 1.801024 17 C 3.113703 2.099473 4.156124 2.885785 2.695745 18 H 3.047928 2.157415 4.316154 2.682024 2.098974 19 H 3.807881 2.524933 4.809197 3.951400 3.720401 16 17 18 19 16 H 0.000000 17 C 3.967015 0.000000 18 H 3.713465 1.084634 0.000000 19 H 5.028175 1.083252 1.810990 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778917 0.148393 -0.767134 2 6 0 -1.937069 1.173312 -0.497074 3 6 0 -0.764159 0.998509 0.354100 4 6 0 -0.489878 -0.335755 0.880686 5 6 0 -1.427676 -1.402670 0.540385 6 6 0 -2.515310 -1.171825 -0.232325 7 1 0 -3.661494 0.278434 -1.389590 8 1 0 -2.111819 2.171795 -0.898825 9 1 0 -1.214577 -2.394623 0.937680 10 1 0 -3.218849 -1.967307 -0.478430 11 16 0 2.065731 -0.277490 -0.288993 12 8 0 1.763191 1.132933 -0.449494 13 8 0 1.821956 -1.381451 -1.157922 14 6 0 0.678940 -0.622140 1.544600 15 1 0 1.245627 0.127040 2.085003 16 1 0 0.910596 -1.629172 1.867838 17 6 0 0.129238 2.020926 0.524904 18 1 0 0.887065 2.040642 1.300622 19 1 0 0.059569 2.948679 -0.029943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6582349 0.8106638 0.6887257 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 341.0760151612 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: "H:\3rd year\Transition States\Ex 3\DA-endo\TS-endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.004489 -0.000535 -0.004326 Ang= 0.72 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) = -0.540698416597E-02 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 0.9998 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 -0.000010039 -0.000091239 -0.000000192 2 6 0.000106300 0.000102464 0.000168286 3 6 -0.000061505 -0.000410748 -0.000252532 4 6 -0.000239417 0.000084677 -0.000118926 5 6 0.000075780 0.000047954 0.000098346 6 6 -0.000046844 0.000055586 -0.000033880 7 1 -0.000009644 0.000001766 0.000003767 8 1 0.000007848 0.000004283 -0.000006707 9 1 0.000006540 -0.000009604 -0.000017634 10 1 -0.000000811 -0.000005681 -0.000002529 11 16 -0.000005530 -0.000598473 0.000004180 12 8 -0.000041304 0.000605210 -0.000017791 13 8 -0.000014730 -0.000003146 0.000010322 14 6 0.000136701 0.000084004 -0.000010456 15 1 -0.000031909 0.000002359 0.000060930 16 1 0.000008565 -0.000007276 -0.000001379 17 6 0.000316633 0.000114782 0.000045391 18 1 -0.000076387 0.000021060 0.000095701 19 1 -0.000120247 0.000002022 -0.000024899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605210 RMS 0.000151130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000593209 RMS 0.000092450 Search for a saddle point. Step number 11 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11640 0.00579 0.00877 0.01059 0.01199 Eigenvalues --- 0.01478 0.01982 0.02171 0.02363 0.02492 Eigenvalues --- 0.02690 0.02845 0.03016 0.03550 0.05203 Eigenvalues --- 0.06128 0.06616 0.07921 0.08296 0.09888 Eigenvalues --- 0.10101 0.10908 0.10967 0.11179 0.11395 Eigenvalues --- 0.12646 0.14827 0.15144 0.15218 0.16815 Eigenvalues --- 0.17366 0.22360 0.25770 0.26311 0.26464 Eigenvalues --- 0.26781 0.27272 0.27501 0.27945 0.28125 Eigenvalues --- 0.32477 0.39672 0.42618 0.45930 0.47719 Eigenvalues --- 0.50293 0.60617 0.61937 0.68384 0.69649 Eigenvalues --- 0.83078 Eigenvectors required to have negative eigenvalues: R15 R13 R9 D20 D27 1 0.67740 -0.29482 -0.21119 0.19463 -0.18310 A20 D21 D17 R7 D29 1 0.18262 0.18051 0.16249 -0.16084 -0.15710 RFO step: Lambda0=1.686539304D-06 Lambda=-4.63806850D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00204582 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55784 0.00007 0.00000 0.00008 0.00008 2.55792 R2 2.73748 -0.00003 0.00000 0.00005 0.00005 2.73753 R3 2.05564 0.00001 0.00000 0.00003 0.00003 2.05567 R4 2.75846 -0.00015 0.00000 -0.00006 -0.00006 2.75840 R5 2.06050 0.00001 0.00000 -0.00002 -0.00002 2.06048 R6 2.75977 -0.00023 0.00000 -0.00042 -0.00042 2.75934 R7 2.58600 0.00016 0.00000 0.00020 0.00020 2.58621 R8 2.76028 -0.00009 0.00000 -0.00020 -0.00020 2.76008 R9 2.59721 0.00009 0.00000 -0.00010 -0.00010 2.59712 R10 2.55869 0.00005 0.00000 0.00007 0.00007 2.55876 R11 2.05904 0.00000 0.00000 0.00000 0.00000 2.05904 R12 2.06000 0.00001 0.00000 0.00002 0.00002 2.06002 R13 2.74276 0.00059 0.00000 0.00105 0.00105 2.74381 R14 2.69456 0.00000 0.00000 -0.00004 -0.00004 2.69453 R15 3.96743 -0.00005 0.00000 0.00504 0.00504 3.97246 R16 2.04793 0.00002 0.00000 -0.00001 -0.00001 2.04792 R17 2.04602 0.00001 0.00000 0.00002 0.00002 2.04604 R18 2.04966 0.00001 0.00000 -0.00030 -0.00030 2.04936 R19 2.04705 0.00001 0.00000 0.00002 0.00002 2.04707 A1 2.09816 -0.00001 0.00000 0.00010 0.00010 2.09826 A2 2.12735 0.00001 0.00000 -0.00002 -0.00002 2.12734 A3 2.05765 0.00000 0.00000 -0.00009 -0.00009 2.05756 A4 2.12400 -0.00005 0.00000 -0.00034 -0.00034 2.12366 A5 2.11789 0.00003 0.00000 0.00009 0.00009 2.11798 A6 2.04124 0.00002 0.00000 0.00025 0.00025 2.04149 A7 2.06074 0.00008 0.00000 0.00025 0.00025 2.06099 A8 2.10353 0.00001 0.00000 -0.00098 -0.00098 2.10255 A9 2.11178 -0.00008 0.00000 0.00129 0.00128 2.11307 A10 2.05189 0.00005 0.00000 0.00021 0.00021 2.05210 A11 2.12266 -0.00017 0.00000 -0.00087 -0.00087 2.12179 A12 2.10173 0.00013 0.00000 0.00075 0.00075 2.10248 A13 2.12251 -0.00004 0.00000 -0.00026 -0.00026 2.12225 A14 2.04256 0.00003 0.00000 0.00019 0.00019 2.04275 A15 2.11812 0.00002 0.00000 0.00007 0.00007 2.11819 A16 2.10859 -0.00002 0.00000 0.00007 0.00007 2.10866 A17 2.05360 0.00001 0.00000 -0.00003 -0.00003 2.05357 A18 2.12099 0.00001 0.00000 -0.00004 -0.00004 2.12095 A19 2.27750 0.00001 0.00000 -0.00046 -0.00046 2.27705 A20 2.11990 -0.00024 0.00000 -0.00133 -0.00133 2.11857 A21 2.14305 -0.00002 0.00000 0.00000 0.00000 2.14306 A22 2.11763 0.00001 0.00000 0.00014 0.00014 2.11777 A23 1.96301 0.00000 0.00000 -0.00006 -0.00006 1.96294 A24 1.70536 -0.00023 0.00000 -0.00099 -0.00099 1.70437 A25 2.16396 -0.00003 0.00000 0.00026 0.00026 2.16422 A26 2.13408 -0.00004 0.00000 -0.00163 -0.00163 2.13244 A27 1.36520 0.00016 0.00000 -0.00046 -0.00046 1.36473 A28 1.74627 0.00014 0.00000 0.00050 0.00050 1.74677 A29 1.97762 0.00007 0.00000 0.00156 0.00156 1.97918 D1 -0.02311 0.00001 0.00000 -0.00081 -0.00081 -0.02392 D2 3.12987 0.00000 0.00000 -0.00105 -0.00105 3.12882 D3 3.12631 0.00000 0.00000 -0.00107 -0.00107 3.12524 D4 -0.00390 0.00000 0.00000 -0.00131 -0.00131 -0.00521 D5 -0.00197 0.00001 0.00000 0.00134 0.00134 -0.00063 D6 -3.13850 0.00000 0.00000 0.00165 0.00165 -3.13685 D7 3.13211 0.00001 0.00000 0.00159 0.00159 3.13370 D8 -0.00442 0.00001 0.00000 0.00190 0.00190 -0.00252 D9 0.03470 -0.00002 0.00000 -0.00162 -0.00162 0.03308 D10 3.04946 0.00001 0.00000 0.00346 0.00346 3.05291 D11 -3.11780 -0.00001 0.00000 -0.00139 -0.00139 -3.11919 D12 -0.10304 0.00002 0.00000 0.00369 0.00368 -0.09936 D13 -0.02160 0.00002 0.00000 0.00344 0.00344 -0.01816 D14 2.99449 0.00004 0.00000 0.00427 0.00427 2.99876 D15 -3.03573 -0.00002 0.00000 -0.00149 -0.00150 -3.03722 D16 -0.01964 0.00000 0.00000 -0.00066 -0.00066 -0.02030 D17 -1.97693 -0.00002 0.00000 -0.00397 -0.00397 -1.98090 D18 2.89330 -0.00006 0.00000 -0.00277 -0.00277 2.89054 D19 -0.10787 -0.00002 0.00000 -0.00461 -0.00461 -0.11248 D20 1.03409 0.00003 0.00000 0.00117 0.00117 1.03525 D21 -0.37887 -0.00002 0.00000 0.00238 0.00238 -0.37649 D22 2.90314 0.00002 0.00000 0.00053 0.00053 2.90368 D23 -0.00200 -0.00001 0.00000 -0.00305 -0.00305 -0.00505 D24 3.14139 -0.00002 0.00000 -0.00360 -0.00360 3.13780 D25 -3.01966 -0.00001 0.00000 -0.00375 -0.00375 -3.02341 D26 0.12373 -0.00001 0.00000 -0.00430 -0.00430 0.11944 D27 0.47234 0.00005 0.00000 -0.00007 -0.00008 0.47226 D28 -3.06053 0.00000 0.00000 0.00017 0.00017 -3.06036 D29 -2.79830 0.00006 0.00000 0.00074 0.00074 -2.79756 D30 -0.04798 0.00001 0.00000 0.00098 0.00098 -0.04699 D31 0.01446 0.00000 0.00000 0.00067 0.00067 0.01513 D32 -3.13239 0.00000 0.00000 0.00034 0.00034 -3.13205 D33 -3.12901 0.00000 0.00000 0.00124 0.00124 -3.12777 D34 0.00732 0.00000 0.00000 0.00092 0.00092 0.00824 D35 1.78570 -0.00004 0.00000 -0.00173 -0.00173 1.78397 D36 -0.70062 0.00002 0.00000 0.00122 0.00122 -0.69940 D37 1.45013 0.00003 0.00000 0.00164 0.00164 1.45177 D38 -2.87944 0.00009 0.00000 0.00311 0.00311 -2.87633 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.007426 0.001800 NO RMS Displacement 0.002046 0.001200 NO Predicted change in Energy=-1.475770D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.762965 0.371345 -0.752584 2 6 0 -1.850747 1.310999 -0.410360 3 6 0 -0.698820 0.991786 0.427402 4 6 0 -0.526221 -0.391928 0.860613 5 6 0 -1.535267 -1.361956 0.443313 6 6 0 -2.598372 -0.999037 -0.312675 7 1 0 -3.630628 0.608675 -1.364281 8 1 0 -1.950188 2.345205 -0.741138 9 1 0 -1.395964 -2.392564 0.768379 10 1 0 -3.355421 -1.722336 -0.616092 11 16 0 2.037304 -0.437166 -0.293574 12 8 0 1.839723 0.999928 -0.356139 13 8 0 1.720101 -1.456862 -1.238424 14 6 0 0.612952 -0.806368 1.508163 15 1 0 1.226402 -0.138758 2.101801 16 1 0 0.769592 -1.847300 1.761551 17 6 0 0.262784 1.934033 0.673274 18 1 0 1.013711 1.845645 1.450693 19 1 0 0.262452 2.900169 0.183341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353591 0.000000 3 C 2.457236 1.459684 0.000000 4 C 2.861470 2.503937 1.460181 0.000000 5 C 2.437569 2.823645 2.497999 1.460570 0.000000 6 C 1.448640 2.429970 2.849454 2.457436 1.354038 7 H 1.087813 2.138037 3.457224 3.948253 3.397251 8 H 2.134681 1.090360 2.182464 3.476376 3.913838 9 H 3.438198 3.913135 3.472189 2.183461 1.089599 10 H 2.180168 3.392269 3.938638 3.457602 2.136626 11 S 4.889474 4.264582 3.169872 2.811735 3.763177 12 O 4.662299 3.703954 2.656729 3.002573 4.196210 13 O 4.865826 4.593224 3.823877 3.253614 3.665334 14 C 4.230224 3.772769 2.474298 1.374335 2.461184 15 H 4.931812 4.228664 2.790739 2.162483 3.445811 16 H 4.870546 4.643084 3.463611 2.146842 2.699202 17 C 3.691913 2.455493 1.368563 2.463274 3.761570 18 H 4.614246 3.457525 2.170014 2.779626 4.219100 19 H 4.052660 2.709899 2.150705 3.452333 4.633043 6 7 8 9 10 6 C 0.000000 7 H 2.180864 0.000000 8 H 3.433319 2.495541 0.000000 9 H 2.134567 4.306901 5.003225 0.000000 10 H 1.090113 2.463562 4.305254 2.491071 0.000000 11 S 4.669641 5.862222 4.882827 4.091290 5.553122 12 O 4.867694 5.576215 4.039978 4.821122 5.870931 13 O 4.440250 5.736950 5.307922 3.822651 5.120420 14 C 3.696643 5.316131 4.643432 2.664402 4.593413 15 H 4.604202 6.013578 4.933873 3.706003 5.557677 16 H 4.045386 5.929973 5.589075 2.444041 4.762829 17 C 4.214405 4.589865 2.658358 4.634644 5.303103 18 H 4.924309 5.569924 3.719997 4.922854 6.007612 19 H 4.861497 4.775160 2.461386 5.577242 5.924158 11 12 13 14 15 11 S 0.000000 12 O 1.451962 0.000000 13 O 1.425881 2.613150 0.000000 14 C 2.326230 2.871114 3.031940 0.000000 15 H 2.546455 2.777452 3.624671 1.083712 0.000000 16 H 2.796267 3.706279 3.171081 1.082719 1.800989 17 C 3.115494 2.102138 4.156505 2.886080 2.695498 18 H 3.049826 2.159207 4.317046 2.682738 2.099294 19 H 3.809901 2.527793 4.809353 3.951762 3.720855 16 17 18 19 16 H 0.000000 17 C 3.967327 0.000000 18 H 3.714037 1.084474 0.000000 19 H 5.028558 1.083261 1.811792 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.780497 0.148908 -0.765533 2 6 0 -1.937743 1.173457 -0.496694 3 6 0 -0.763491 0.997483 0.352329 4 6 0 -0.490059 -0.336455 0.879560 5 6 0 -1.427391 -1.403455 0.538697 6 6 0 -2.515997 -1.171872 -0.232488 7 1 0 -3.664699 0.279717 -1.385543 8 1 0 -2.112644 2.172099 -0.897956 9 1 0 -1.213008 -2.396046 0.933701 10 1 0 -3.219539 -1.967271 -0.478893 11 16 0 2.066907 -0.277777 -0.288487 12 8 0 1.765694 1.133440 -0.449510 13 8 0 1.821779 -1.381348 -1.157498 14 6 0 0.677852 -0.621420 1.545575 15 1 0 1.242982 0.128567 2.086479 16 1 0 0.910081 -1.628057 1.869662 17 6 0 0.128072 2.021416 0.524490 18 1 0 0.885514 2.042003 1.300339 19 1 0 0.056518 2.948316 -0.031559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6584420 0.8102158 0.6882627 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 341.0412945629 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: "H:\3rd year\Transition States\Ex 3\DA-endo\TS-endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000049 -0.000017 Ang= -0.01 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) = -0.540767388543E-02 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9998 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 -0.000012426 -0.000016215 0.000015443 2 6 0.000029909 -0.000058649 -0.000031105 3 6 -0.000135834 0.000136511 0.000025773 4 6 0.000078552 0.000015968 0.000007161 5 6 0.000028833 0.000010449 -0.000014294 6 6 -0.000002499 0.000011132 -0.000011372 7 1 0.000006929 -0.000002302 -0.000011390 8 1 -0.000005165 0.000001377 0.000005508 9 1 -0.000010669 0.000004859 0.000017996 10 1 -0.000001707 -0.000000027 0.000003610 11 16 -0.000090698 0.000042902 0.000035552 12 8 0.000015471 -0.000052622 0.000037930 13 8 -0.000002447 -0.000000001 0.000003604 14 6 0.000022234 -0.000019775 -0.000015914 15 1 0.000014217 0.000000241 -0.000033686 16 1 0.000004703 0.000006611 -0.000008482 17 6 0.000082575 -0.000162424 -0.000132588 18 1 -0.000004405 0.000023115 0.000036471 19 1 -0.000017570 0.000058849 0.000069784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162424 RMS 0.000048127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265125 RMS 0.000063036 Search for a saddle point. Step number 12 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11250 0.00561 0.00859 0.01060 0.01190 Eigenvalues --- 0.01522 0.01991 0.02157 0.02336 0.02453 Eigenvalues --- 0.02765 0.02971 0.03075 0.03608 0.05210 Eigenvalues --- 0.06143 0.06721 0.08042 0.08154 0.09940 Eigenvalues --- 0.10119 0.10912 0.10969 0.11180 0.11394 Eigenvalues --- 0.12601 0.14943 0.15197 0.15256 0.16975 Eigenvalues --- 0.17723 0.22360 0.25769 0.26314 0.26464 Eigenvalues --- 0.26781 0.27273 0.27501 0.27947 0.28125 Eigenvalues --- 0.32470 0.39730 0.42616 0.45929 0.47798 Eigenvalues --- 0.50306 0.60624 0.62005 0.68500 0.69796 Eigenvalues --- 0.83850 Eigenvectors required to have negative eigenvalues: R15 R13 R9 D18 D17 1 -0.68311 0.29244 0.20397 -0.19247 -0.18657 D21 D27 A20 D20 D29 1 -0.18473 0.18258 -0.18117 -0.17884 0.17056 RFO step: Lambda0=3.997225256D-07 Lambda=-1.28901337D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108245 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55792 0.00001 0.00000 -0.00001 -0.00001 2.55790 R2 2.73753 -0.00001 0.00000 -0.00001 -0.00001 2.73752 R3 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 R4 2.75840 -0.00002 0.00000 -0.00006 -0.00006 2.75834 R5 2.06048 0.00000 0.00000 0.00002 0.00002 2.06050 R6 2.75934 -0.00002 0.00000 0.00031 0.00031 2.75965 R7 2.58621 -0.00006 0.00000 -0.00022 -0.00022 2.58598 R8 2.76008 -0.00002 0.00000 0.00001 0.00001 2.76009 R9 2.59712 0.00001 0.00000 -0.00012 -0.00012 2.59700 R10 2.55876 0.00001 0.00000 -0.00002 -0.00002 2.55874 R11 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.74381 -0.00005 0.00000 -0.00031 -0.00031 2.74349 R14 2.69453 0.00000 0.00000 -0.00002 -0.00002 2.69451 R15 3.97246 -0.00009 0.00000 0.00142 0.00142 3.97388 R16 2.04792 -0.00001 0.00000 0.00001 0.00001 2.04793 R17 2.04604 -0.00001 0.00000 -0.00003 -0.00003 2.04601 R18 2.04936 0.00002 0.00000 0.00015 0.00015 2.04950 R19 2.04707 0.00002 0.00000 0.00000 0.00000 2.04707 A1 2.09826 0.00000 0.00000 0.00001 0.00001 2.09828 A2 2.12734 0.00000 0.00000 -0.00002 -0.00002 2.12732 A3 2.05756 0.00000 0.00000 0.00000 0.00000 2.05756 A4 2.12366 -0.00002 0.00000 0.00009 0.00009 2.12375 A5 2.11798 0.00001 0.00000 -0.00001 -0.00001 2.11797 A6 2.04149 0.00001 0.00000 -0.00008 -0.00008 2.04142 A7 2.06099 0.00002 0.00000 -0.00009 -0.00009 2.06090 A8 2.10255 0.00022 0.00000 0.00070 0.00070 2.10324 A9 2.11307 -0.00025 0.00000 -0.00068 -0.00068 2.11238 A10 2.05210 0.00000 0.00000 -0.00006 -0.00006 2.05204 A11 2.12179 -0.00001 0.00000 0.00029 0.00029 2.12208 A12 2.10248 0.00001 0.00000 -0.00020 -0.00020 2.10228 A13 2.12225 0.00000 0.00000 0.00007 0.00007 2.12233 A14 2.04275 0.00000 0.00000 -0.00004 -0.00004 2.04271 A15 2.11819 0.00000 0.00000 -0.00003 -0.00003 2.11815 A16 2.10866 0.00000 0.00000 -0.00003 -0.00003 2.10863 A17 2.05357 0.00000 0.00000 0.00002 0.00002 2.05359 A18 2.12095 0.00000 0.00000 0.00001 0.00001 2.12095 A19 2.27705 0.00000 0.00000 0.00022 0.00022 2.27727 A20 2.11857 -0.00027 0.00000 -0.00036 -0.00036 2.11821 A21 2.14306 0.00000 0.00000 0.00012 0.00012 2.14317 A22 2.11777 0.00001 0.00000 0.00012 0.00012 2.11789 A23 1.96294 0.00000 0.00000 0.00013 0.00013 1.96307 A24 1.70437 -0.00023 0.00000 -0.00004 -0.00004 1.70433 A25 2.16422 -0.00004 0.00000 -0.00002 -0.00002 2.16420 A26 2.13244 0.00007 0.00000 0.00065 0.00065 2.13309 A27 1.36473 0.00005 0.00000 -0.00057 -0.00057 1.36416 A28 1.74677 0.00019 0.00000 0.00138 0.00137 1.74814 A29 1.97918 -0.00003 0.00000 -0.00074 -0.00074 1.97843 D1 -0.02392 -0.00001 0.00000 0.00034 0.00034 -0.02358 D2 3.12882 0.00000 0.00000 0.00035 0.00035 3.12917 D3 3.12524 -0.00001 0.00000 0.00048 0.00048 3.12572 D4 -0.00521 0.00001 0.00000 0.00049 0.00049 -0.00472 D5 -0.00063 -0.00001 0.00000 -0.00043 -0.00043 -0.00106 D6 -3.13685 0.00000 0.00000 -0.00052 -0.00052 -3.13737 D7 3.13370 -0.00002 0.00000 -0.00056 -0.00056 3.13313 D8 -0.00252 -0.00001 0.00000 -0.00066 -0.00066 -0.00318 D9 0.03308 0.00004 0.00000 0.00034 0.00034 0.03342 D10 3.05291 -0.00002 0.00000 -0.00040 -0.00040 3.05251 D11 -3.11919 0.00002 0.00000 0.00032 0.00032 -3.11886 D12 -0.09936 -0.00003 0.00000 -0.00041 -0.00041 -0.09977 D13 -0.01816 -0.00004 0.00000 -0.00091 -0.00091 -0.01907 D14 2.99876 -0.00006 0.00000 -0.00070 -0.00070 2.99806 D15 -3.03722 -0.00001 0.00000 -0.00027 -0.00027 -3.03749 D16 -0.02030 -0.00004 0.00000 -0.00006 -0.00006 -0.02036 D17 -1.98090 -0.00009 0.00000 0.00065 0.00065 -1.98025 D18 2.89054 0.00001 0.00000 0.00136 0.00136 2.89190 D19 -0.11248 0.00001 0.00000 0.00253 0.00253 -0.10995 D20 1.03525 -0.00013 0.00000 -0.00006 -0.00006 1.03519 D21 -0.37649 -0.00003 0.00000 0.00065 0.00065 -0.37584 D22 2.90368 -0.00003 0.00000 0.00181 0.00182 2.90549 D23 -0.00505 0.00001 0.00000 0.00085 0.00085 -0.00419 D24 3.13780 0.00001 0.00000 0.00109 0.00109 3.13889 D25 -3.02341 0.00004 0.00000 0.00061 0.00061 -3.02280 D26 0.11944 0.00004 0.00000 0.00084 0.00084 0.12028 D27 0.47226 -0.00002 0.00000 -0.00167 -0.00167 0.47059 D28 -3.06036 0.00002 0.00000 -0.00049 -0.00049 -3.06084 D29 -2.79756 -0.00004 0.00000 -0.00144 -0.00144 -2.79900 D30 -0.04699 -0.00001 0.00000 -0.00026 -0.00026 -0.04725 D31 0.01513 0.00001 0.00000 -0.00019 -0.00019 0.01494 D32 -3.13205 0.00000 0.00000 -0.00009 -0.00009 -3.13214 D33 -3.12777 0.00001 0.00000 -0.00044 -0.00044 -3.12821 D34 0.00824 0.00000 0.00000 -0.00034 -0.00034 0.00790 D35 1.78397 -0.00001 0.00000 -0.00091 -0.00091 1.78306 D36 -0.69940 0.00003 0.00000 0.00061 0.00061 -0.69879 D37 1.45177 0.00003 0.00000 0.00058 0.00058 1.45235 D38 -2.87633 -0.00002 0.00000 -0.00045 -0.00045 -2.87678 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.004784 0.001800 NO RMS Displacement 0.001083 0.001200 YES Predicted change in Energy=-4.446486D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.762524 0.370985 -0.753266 2 6 0 -1.850744 1.310940 -0.410731 3 6 0 -0.699109 0.992293 0.427590 4 6 0 -0.526059 -0.391557 0.860746 5 6 0 -1.535081 -1.361722 0.443683 6 6 0 -2.597981 -0.999206 -0.312767 7 1 0 -3.629732 0.607914 -1.365771 8 1 0 -1.950345 2.345086 -0.741682 9 1 0 -1.396032 -2.392122 0.769535 10 1 0 -3.354931 -1.722669 -0.616041 11 16 0 2.036158 -0.437739 -0.294190 12 8 0 1.839972 0.999409 -0.356025 13 8 0 1.717632 -1.456923 -1.239130 14 6 0 0.613104 -0.806073 1.508133 15 1 0 1.227478 -0.138310 2.100658 16 1 0 0.769689 -1.846936 1.761768 17 6 0 0.262679 1.934074 0.673871 18 1 0 1.013912 1.844875 1.451008 19 1 0 0.262340 2.901191 0.185872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353584 0.000000 3 C 2.457260 1.459651 0.000000 4 C 2.861517 2.503985 1.460346 0.000000 5 C 2.437536 2.823613 2.498099 1.460578 0.000000 6 C 1.448634 2.429967 2.849546 2.457484 1.354027 7 H 1.087818 2.138024 3.457231 3.948304 3.397227 8 H 2.134676 1.090369 2.182392 3.476432 3.913817 9 H 3.438166 3.913114 3.472304 2.183445 1.089604 10 H 2.180175 3.392273 3.938728 3.457640 2.136621 11 S 4.887959 4.263739 3.169802 2.810866 3.761908 12 O 4.662154 3.704245 2.657261 3.002236 4.195886 13 O 4.863036 4.591365 3.823252 3.252482 3.663478 14 C 4.230161 3.772842 2.474591 1.374274 2.460996 15 H 4.931975 4.228812 2.790906 2.162501 3.445872 16 H 4.870431 4.643124 3.463902 2.146842 2.699027 17 C 3.692129 2.455852 1.368444 2.462841 3.761276 18 H 4.614396 3.457949 2.169959 2.778768 4.218333 19 H 4.053853 2.711081 2.150977 3.452422 4.633532 6 7 8 9 10 6 C 0.000000 7 H 2.180863 0.000000 8 H 3.433321 2.495515 0.000000 9 H 2.134542 4.306874 5.003217 0.000000 10 H 1.090113 2.463580 4.305261 2.491039 0.000000 11 S 4.668066 5.860375 4.882271 4.090361 5.551439 12 O 4.867418 5.575887 4.040554 4.820901 5.870633 13 O 4.437586 5.733576 5.306296 3.821549 5.117593 14 C 3.696491 5.316046 4.643570 2.664152 4.593209 15 H 4.604335 6.013773 4.934036 3.705990 5.557798 16 H 4.045187 5.929814 5.589176 2.443788 4.762553 17 C 4.214375 4.590174 2.658983 4.634268 5.303087 18 H 4.923969 5.570256 3.720876 4.921827 6.007233 19 H 4.862425 4.776499 2.462841 5.577636 5.925183 11 12 13 14 15 11 S 0.000000 12 O 1.451795 0.000000 13 O 1.425871 2.613123 0.000000 14 C 2.325751 2.870550 3.031673 0.000000 15 H 2.545371 2.775760 3.623972 1.083720 0.000000 16 H 2.795844 3.705703 3.171135 1.082703 1.801061 17 C 3.115745 2.102887 4.156359 2.885688 2.694686 18 H 3.049759 2.159294 4.316704 2.681685 2.097779 19 H 3.811213 2.529693 4.810579 3.951609 3.719739 16 17 18 19 16 H 0.000000 17 C 3.966940 0.000000 18 H 3.712908 1.084551 0.000000 19 H 5.028475 1.083263 1.811418 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.779779 0.148234 -0.765931 2 6 0 -1.937458 1.173224 -0.497455 3 6 0 -0.763472 0.998315 0.352102 4 6 0 -0.489548 -0.335427 0.880033 5 6 0 -1.426876 -1.402737 0.540102 6 6 0 -2.515307 -1.172012 -0.231568 7 1 0 -3.663547 0.278265 -1.386732 8 1 0 -2.112539 2.171549 -0.899448 9 1 0 -1.212735 -2.394857 0.936434 10 1 0 -3.218761 -1.967695 -0.477307 11 16 0 2.066093 -0.278523 -0.288911 12 8 0 1.766263 1.132809 -0.450013 13 8 0 1.819536 -1.382187 -1.157383 14 6 0 0.678407 -0.620101 1.545966 15 1 0 1.244489 0.130336 2.085266 16 1 0 0.910595 -1.626470 1.870860 17 6 0 0.128327 2.021921 0.524042 18 1 0 0.886191 2.042147 1.299596 19 1 0 0.056663 2.949612 -0.030676 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6580373 0.8105631 0.6885627 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 341.0554057597 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: "H:\3rd year\Transition States\Ex 3\DA-endo\TS-endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000295 -0.000092 0.000067 Ang= 0.04 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) = -0.540814268118E-02 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9998 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 0.000000856 0.000003817 0.000001347 2 6 0.000012922 -0.000006774 -0.000013645 3 6 -0.000016190 -0.000001704 0.000021016 4 6 -0.000012271 0.000020482 0.000005332 5 6 -0.000004431 -0.000000020 0.000004451 6 6 0.000004562 -0.000003305 -0.000002109 7 1 0.000001637 -0.000000169 -0.000002688 8 1 -0.000000602 0.000000336 0.000001370 9 1 -0.000004043 0.000000493 0.000004033 10 1 -0.000000527 -0.000000025 0.000001150 11 16 -0.000000454 -0.000031557 -0.000026532 12 8 0.000014399 0.000021403 0.000002271 13 8 -0.000000064 -0.000000478 -0.000004797 14 6 0.000027203 -0.000001492 -0.000017598 15 1 -0.000011107 -0.000001592 0.000021905 16 1 -0.000001707 -0.000002099 0.000003736 17 6 0.000028061 -0.000008201 -0.000012870 18 1 -0.000014865 0.000004265 0.000013335 19 1 -0.000023379 0.000006620 0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031557 RMS 0.000011806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047875 RMS 0.000013026 Search for a saddle point. Step number 13 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12001 0.00566 0.00720 0.01037 0.01181 Eigenvalues --- 0.01544 0.01937 0.02230 0.02357 0.02474 Eigenvalues --- 0.02779 0.02988 0.03144 0.03599 0.05172 Eigenvalues --- 0.06121 0.06808 0.07962 0.08122 0.09959 Eigenvalues --- 0.10146 0.10914 0.10970 0.11180 0.11393 Eigenvalues --- 0.12548 0.15016 0.15239 0.15289 0.17089 Eigenvalues --- 0.18413 0.22325 0.25772 0.26315 0.26460 Eigenvalues --- 0.26783 0.27269 0.27502 0.27951 0.28125 Eigenvalues --- 0.32416 0.39775 0.42624 0.45919 0.47871 Eigenvalues --- 0.50318 0.60625 0.62021 0.68654 0.70052 Eigenvalues --- 0.84337 Eigenvectors required to have negative eigenvalues: R15 R13 D18 R9 A20 1 -0.69504 0.28112 -0.20157 0.19692 -0.18658 D27 D17 D21 D29 D20 1 0.18599 -0.18588 -0.17922 0.17360 -0.16352 RFO step: Lambda0=6.779349297D-09 Lambda=-1.87691775D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111839 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55790 0.00000 0.00000 0.00000 0.00000 2.55790 R2 2.73752 0.00000 0.00000 0.00000 0.00000 2.73752 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75834 -0.00001 0.00000 0.00000 0.00000 2.75834 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75965 -0.00001 0.00000 -0.00006 -0.00006 2.75960 R7 2.58598 -0.00001 0.00000 0.00002 0.00002 2.58601 R8 2.76009 0.00000 0.00000 -0.00001 -0.00001 2.76009 R9 2.59700 0.00002 0.00000 0.00006 0.00006 2.59707 R10 2.55874 0.00000 0.00000 0.00000 0.00000 2.55874 R11 2.05905 0.00000 0.00000 -0.00001 -0.00001 2.05905 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.74349 0.00003 0.00000 0.00006 0.00006 2.74355 R14 2.69451 0.00000 0.00000 0.00001 0.00001 2.69452 R15 3.97388 0.00003 0.00000 -0.00023 -0.00023 3.97366 R16 2.04793 0.00000 0.00000 0.00001 0.00001 2.04794 R17 2.04601 0.00000 0.00000 0.00000 0.00000 2.04602 R18 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04948 R19 2.04707 0.00001 0.00000 0.00001 0.00001 2.04708 A1 2.09828 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05756 0.00000 0.00000 0.00000 0.00000 2.05757 A4 2.12375 0.00000 0.00000 -0.00001 -0.00001 2.12375 A5 2.11797 0.00000 0.00000 0.00000 0.00000 2.11797 A6 2.04142 0.00000 0.00000 0.00001 0.00001 2.04142 A7 2.06090 0.00001 0.00000 -0.00001 -0.00001 2.06089 A8 2.10324 0.00000 0.00000 -0.00010 -0.00010 2.10314 A9 2.11238 0.00000 0.00000 0.00006 0.00006 2.11245 A10 2.05204 0.00000 0.00000 0.00002 0.00002 2.05205 A11 2.12208 0.00001 0.00000 -0.00005 -0.00005 2.12202 A12 2.10228 0.00000 0.00000 0.00002 0.00002 2.10230 A13 2.12233 0.00000 0.00000 -0.00001 -0.00001 2.12231 A14 2.04271 0.00000 0.00000 0.00002 0.00002 2.04273 A15 2.11815 0.00000 0.00000 -0.00001 -0.00001 2.11814 A16 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A17 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12095 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.27727 -0.00001 0.00000 -0.00012 -0.00012 2.27715 A20 2.11821 0.00005 0.00000 -0.00001 -0.00001 2.11821 A21 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A22 2.11789 0.00000 0.00000 -0.00004 -0.00004 2.11784 A23 1.96307 0.00000 0.00000 -0.00006 -0.00006 1.96302 A24 1.70433 0.00000 0.00000 -0.00006 -0.00006 1.70427 A25 2.16420 -0.00001 0.00000 -0.00005 -0.00005 2.16415 A26 2.13309 0.00000 0.00000 -0.00009 -0.00009 2.13300 A27 1.36416 0.00004 0.00000 0.00042 0.00042 1.36459 A28 1.74814 -0.00002 0.00000 -0.00005 -0.00005 1.74809 A29 1.97843 0.00001 0.00000 0.00011 0.00011 1.97854 D1 -0.02358 0.00000 0.00000 0.00038 0.00038 -0.02320 D2 3.12917 0.00000 0.00000 0.00036 0.00036 3.12953 D3 3.12572 0.00000 0.00000 0.00038 0.00038 3.12609 D4 -0.00472 0.00000 0.00000 0.00035 0.00035 -0.00436 D5 -0.00106 0.00000 0.00000 -0.00056 -0.00056 -0.00162 D6 -3.13737 0.00000 0.00000 -0.00069 -0.00069 -3.13806 D7 3.13313 0.00000 0.00000 -0.00056 -0.00056 3.13258 D8 -0.00318 0.00000 0.00000 -0.00068 -0.00068 -0.00386 D9 0.03342 0.00000 0.00000 0.00058 0.00058 0.03400 D10 3.05251 -0.00001 0.00000 0.00018 0.00018 3.05270 D11 -3.11886 0.00000 0.00000 0.00060 0.00060 -3.11826 D12 -0.09977 0.00000 0.00000 0.00021 0.00021 -0.09957 D13 -0.01907 0.00000 0.00000 -0.00133 -0.00133 -0.02039 D14 2.99806 0.00001 0.00000 -0.00148 -0.00148 2.99658 D15 -3.03749 0.00000 0.00000 -0.00092 -0.00092 -3.03841 D16 -0.02036 0.00001 0.00000 -0.00108 -0.00108 -0.02144 D17 -1.98025 0.00004 0.00000 0.00092 0.00092 -1.97934 D18 2.89190 0.00000 0.00000 0.00044 0.00044 2.89235 D19 -0.10995 0.00003 0.00000 0.00078 0.00078 -0.10917 D20 1.03519 0.00004 0.00000 0.00051 0.00051 1.03570 D21 -0.37584 0.00000 0.00000 0.00004 0.00004 -0.37581 D22 2.90549 0.00002 0.00000 0.00037 0.00037 2.90586 D23 -0.00419 0.00000 0.00000 0.00119 0.00119 -0.00300 D24 3.13889 0.00000 0.00000 0.00121 0.00121 3.14009 D25 -3.02280 0.00000 0.00000 0.00136 0.00136 -3.02144 D26 0.12028 0.00000 0.00000 0.00137 0.00137 0.12165 D27 0.47059 0.00002 0.00000 0.00068 0.00068 0.47127 D28 -3.06084 -0.00001 0.00000 0.00033 0.00033 -3.06051 D29 -2.79900 0.00002 0.00000 0.00052 0.00052 -2.79849 D30 -0.04725 0.00000 0.00000 0.00017 0.00017 -0.04709 D31 0.01494 0.00000 0.00000 -0.00025 -0.00025 0.01468 D32 -3.13214 0.00000 0.00000 -0.00012 -0.00012 -3.13226 D33 -3.12821 0.00000 0.00000 -0.00027 -0.00027 -3.12847 D34 0.00790 0.00000 0.00000 -0.00014 -0.00014 0.00777 D35 1.78306 0.00000 0.00000 -0.00107 -0.00107 1.78199 D36 -0.69879 0.00003 0.00000 0.00095 0.00095 -0.69784 D37 1.45235 0.00001 0.00000 0.00091 0.00091 1.45327 D38 -2.87678 0.00003 0.00000 0.00108 0.00108 -2.87570 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003861 0.001800 NO RMS Displacement 0.001118 0.001200 YES Predicted change in Energy=-9.045577D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.761798 0.370652 -0.753996 2 6 0 -1.850100 1.310619 -0.411275 3 6 0 -0.699051 0.992150 0.427921 4 6 0 -0.526095 -0.391658 0.861149 5 6 0 -1.535517 -1.361667 0.444706 6 6 0 -2.597987 -0.999279 -0.312413 7 1 0 -3.628394 0.607378 -1.367444 8 1 0 -1.949327 2.344634 -0.742746 9 1 0 -1.397156 -2.391832 0.771578 10 1 0 -3.355187 -1.722630 -0.615328 11 16 0 2.035594 -0.437313 -0.295140 12 8 0 1.839887 0.999991 -0.355607 13 8 0 1.716025 -1.455451 -1.240863 14 6 0 0.613428 -0.806327 1.507880 15 1 0 1.227996 -0.138732 2.100403 16 1 0 0.770045 -1.847240 1.761294 17 6 0 0.262551 1.934054 0.674524 18 1 0 1.013496 1.844902 1.451930 19 1 0 0.262014 2.901259 0.186689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353583 0.000000 3 C 2.457258 1.459653 0.000000 4 C 2.861499 2.503956 1.460316 0.000000 5 C 2.437536 2.823611 2.498082 1.460575 0.000000 6 C 1.448634 2.429966 2.849533 2.457476 1.354029 7 H 1.087818 2.138022 3.457230 3.948286 3.397229 8 H 2.134676 1.090370 2.182399 3.476400 3.913815 9 H 3.438160 3.913111 3.472288 2.183453 1.089600 10 H 2.180176 3.392274 3.938713 3.457634 2.136624 11 S 4.886545 4.262320 3.169300 2.810931 3.762265 12 O 4.661576 3.703457 2.657101 3.002507 4.196580 13 O 4.860307 4.588748 3.822065 3.252263 3.663668 14 C 4.230072 3.772742 2.474556 1.374308 2.461038 15 H 4.932090 4.228926 2.790984 2.162534 3.445853 16 H 4.870282 4.642983 3.463851 2.146849 2.699037 17 C 3.692097 2.455794 1.368457 2.462869 3.761335 18 H 4.614365 3.457915 2.169930 2.778770 4.218300 19 H 4.053677 2.710853 2.150939 3.452436 4.633598 6 7 8 9 10 6 C 0.000000 7 H 2.180866 0.000000 8 H 3.433322 2.495510 0.000000 9 H 2.134534 4.306867 5.003217 0.000000 10 H 1.090113 2.463587 4.305266 2.491029 0.000000 11 S 4.667566 5.858496 4.880489 4.091675 5.551133 12 O 4.867615 5.574950 4.039318 4.822184 5.871023 13 O 4.436306 5.730105 5.303166 3.823431 5.116627 14 C 3.696468 5.315929 4.643445 2.664285 4.593204 15 H 4.604385 6.013914 4.934165 3.705894 5.557831 16 H 4.045113 5.929623 5.589008 2.443947 4.762499 17 C 4.214399 4.590115 2.658878 4.634365 5.303120 18 H 4.923929 5.570232 3.720841 4.921792 6.007181 19 H 4.862397 4.776243 2.462460 5.577791 5.925177 11 12 13 14 15 11 S 0.000000 12 O 1.451826 0.000000 13 O 1.425876 2.613085 0.000000 14 C 2.325856 2.870465 3.031942 0.000000 15 H 2.545582 2.775443 3.624359 1.083725 0.000000 16 H 2.796145 3.705746 3.171959 1.082705 1.801031 17 C 3.115656 2.102768 4.155724 2.885703 2.694746 18 H 3.050482 2.159627 4.317061 2.681827 2.097935 19 H 3.811012 2.529544 4.809676 3.951611 3.719808 16 17 18 19 16 H 0.000000 17 C 3.966964 0.000000 18 H 3.713070 1.084540 0.000000 19 H 5.028491 1.083268 1.811478 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778657 0.149064 -0.766898 2 6 0 -1.935965 1.173680 -0.498157 3 6 0 -0.762798 0.998448 0.352466 4 6 0 -0.489704 -0.335355 0.880588 5 6 0 -1.427903 -1.402060 0.541175 6 6 0 -2.515659 -1.170995 -0.231347 7 1 0 -3.661639 0.279265 -1.388781 8 1 0 -2.110116 2.171928 -0.900748 9 1 0 -1.215007 -2.394004 0.938606 10 1 0 -3.219715 -1.966233 -0.476803 11 16 0 2.065586 -0.279366 -0.289324 12 8 0 1.766938 1.132387 -0.449206 13 8 0 1.817519 -1.382049 -1.158620 14 6 0 0.678372 -0.620730 1.546081 15 1 0 1.244935 0.129309 2.085440 16 1 0 0.910055 -1.627257 1.870853 17 6 0 0.129276 2.021764 0.524808 18 1 0 0.886732 2.041712 1.300752 19 1 0 0.057948 2.949543 -0.029816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576075 0.8107308 0.6888415 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 341.0627474207 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: "H:\3rd year\Transition States\Ex 3\DA-endo\TS-endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000067 -0.000010 0.000222 Ang= -0.03 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) = -0.540824277027E-02 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9998 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 -0.000000512 -0.000001746 -0.000000968 2 6 0.000003757 -0.000006096 0.000000461 3 6 -0.000014369 0.000007936 -0.000001229 4 6 0.000012720 0.000003408 0.000010905 5 6 0.000001818 -0.000000336 0.000000625 6 6 -0.000000386 0.000001761 -0.000000293 7 1 -0.000001842 0.000000658 0.000002938 8 1 0.000000772 -0.000000437 -0.000001193 9 1 0.000001885 -0.000000010 -0.000001182 10 1 0.000000553 -0.000000309 -0.000000732 11 16 -0.000008474 -0.000022792 0.000000241 12 8 0.000001060 0.000018694 0.000004506 13 8 0.000001043 -0.000000552 -0.000002294 14 6 -0.000002273 0.000003018 -0.000014555 15 1 -0.000003323 -0.000001655 0.000002587 16 1 -0.000000724 0.000000679 -0.000000034 17 6 0.000023317 -0.000010655 -0.000008362 18 1 -0.000007125 0.000004706 0.000012046 19 1 -0.000007897 0.000003727 -0.000003464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023317 RMS 0.000007129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024880 RMS 0.000006446 Search for a saddle point. Step number 14 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10864 0.00588 0.00812 0.00999 0.01169 Eigenvalues --- 0.01547 0.01905 0.02226 0.02383 0.02488 Eigenvalues --- 0.02777 0.02999 0.03171 0.03595 0.05098 Eigenvalues --- 0.06087 0.06652 0.07835 0.08118 0.09965 Eigenvalues --- 0.10148 0.10914 0.10970 0.11180 0.11393 Eigenvalues --- 0.12513 0.15026 0.15266 0.15288 0.17116 Eigenvalues --- 0.18384 0.22331 0.25773 0.26316 0.26460 Eigenvalues --- 0.26783 0.27268 0.27502 0.27951 0.28125 Eigenvalues --- 0.32407 0.39794 0.42625 0.45919 0.47908 Eigenvalues --- 0.50323 0.60629 0.62043 0.68698 0.70144 Eigenvalues --- 0.84581 Eigenvectors required to have negative eigenvalues: R15 R13 D27 R9 D18 1 -0.70224 0.27612 0.19823 0.19666 -0.19134 D29 A20 D21 D17 R7 1 0.18762 -0.18139 -0.17101 -0.16943 0.15666 RFO step: Lambda0=4.565093741D-09 Lambda=-2.19090528D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019744 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55790 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75834 0.00000 0.00000 0.00000 0.00000 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75960 -0.00001 0.00000 0.00003 0.00003 2.75962 R7 2.58601 0.00000 0.00000 -0.00001 -0.00001 2.58600 R8 2.76009 0.00000 0.00000 0.00002 0.00002 2.76011 R9 2.59707 -0.00001 0.00000 -0.00006 -0.00006 2.59701 R10 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.74355 0.00002 0.00000 0.00001 0.00001 2.74356 R14 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 R15 3.97366 0.00000 0.00000 0.00029 0.00029 3.97395 R16 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R17 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R18 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R19 2.04708 0.00000 0.00000 0.00002 0.00002 2.04710 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A4 2.12375 0.00000 0.00000 0.00003 0.00003 2.12377 A5 2.11797 0.00000 0.00000 -0.00001 -0.00001 2.11796 A6 2.04142 0.00000 0.00000 -0.00002 -0.00002 2.04141 A7 2.06089 0.00000 0.00000 -0.00003 -0.00003 2.06086 A8 2.10314 0.00002 0.00000 0.00004 0.00004 2.10318 A9 2.11245 -0.00002 0.00000 -0.00001 -0.00001 2.11243 A10 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A11 2.12202 0.00000 0.00000 0.00006 0.00006 2.12208 A12 2.10230 0.00000 0.00000 -0.00007 -0.00007 2.10223 A13 2.12231 0.00000 0.00000 0.00001 0.00001 2.12233 A14 2.04273 0.00000 0.00000 -0.00001 -0.00001 2.04271 A15 2.11814 0.00000 0.00000 0.00000 0.00000 2.11814 A16 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A17 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12096 0.00000 0.00000 0.00001 0.00001 2.12096 A19 2.27715 0.00000 0.00000 -0.00001 -0.00001 2.27714 A20 2.11821 -0.00001 0.00000 -0.00001 -0.00001 2.11819 A21 2.14317 0.00000 0.00000 0.00002 0.00002 2.14319 A22 2.11784 0.00000 0.00000 0.00001 0.00001 2.11786 A23 1.96302 0.00000 0.00000 -0.00001 -0.00001 1.96300 A24 1.70427 -0.00002 0.00000 0.00000 0.00000 1.70427 A25 2.16415 -0.00001 0.00000 0.00000 0.00000 2.16415 A26 2.13300 0.00000 0.00000 -0.00007 -0.00007 2.13293 A27 1.36459 0.00001 0.00000 0.00008 0.00008 1.36466 A28 1.74809 0.00002 0.00000 0.00003 0.00003 1.74812 A29 1.97854 0.00000 0.00000 0.00005 0.00005 1.97860 D1 -0.02320 0.00000 0.00000 -0.00015 -0.00015 -0.02334 D2 3.12953 0.00000 0.00000 -0.00012 -0.00012 3.12942 D3 3.12609 0.00000 0.00000 -0.00016 -0.00016 3.12593 D4 -0.00436 0.00000 0.00000 -0.00013 -0.00013 -0.00449 D5 -0.00162 0.00000 0.00000 0.00004 0.00004 -0.00158 D6 -3.13806 0.00000 0.00000 0.00008 0.00008 -3.13798 D7 3.13258 0.00000 0.00000 0.00005 0.00005 3.13263 D8 -0.00386 0.00000 0.00000 0.00009 0.00009 -0.00377 D9 0.03400 0.00000 0.00000 0.00016 0.00016 0.03416 D10 3.05270 0.00000 0.00000 0.00013 0.00013 3.05283 D11 -3.11826 0.00000 0.00000 0.00013 0.00013 -3.11813 D12 -0.09957 0.00000 0.00000 0.00010 0.00010 -0.09947 D13 -0.02039 0.00000 0.00000 -0.00007 -0.00007 -0.02047 D14 2.99658 0.00000 0.00000 -0.00016 -0.00016 2.99642 D15 -3.03841 0.00000 0.00000 -0.00004 -0.00004 -3.03845 D16 -0.02144 0.00000 0.00000 -0.00012 -0.00012 -0.02156 D17 -1.97934 0.00000 0.00000 0.00000 0.00000 -1.97934 D18 2.89235 0.00000 0.00000 -0.00009 -0.00009 2.89226 D19 -0.10917 0.00000 0.00000 0.00001 0.00001 -0.10915 D20 1.03570 -0.00001 0.00000 -0.00004 -0.00004 1.03566 D21 -0.37581 -0.00001 0.00000 -0.00013 -0.00013 -0.37594 D22 2.90586 0.00000 0.00000 -0.00002 -0.00002 2.90584 D23 -0.00300 0.00000 0.00000 -0.00003 -0.00003 -0.00303 D24 3.14009 0.00000 0.00000 -0.00006 -0.00006 3.14003 D25 -3.02144 0.00000 0.00000 0.00004 0.00004 -3.02140 D26 0.12165 0.00000 0.00000 0.00001 0.00001 0.12165 D27 0.47127 0.00001 0.00000 -0.00005 -0.00005 0.47122 D28 -3.06051 0.00000 0.00000 0.00003 0.00003 -3.06049 D29 -2.79849 0.00000 0.00000 -0.00013 -0.00013 -2.79861 D30 -0.04709 0.00000 0.00000 -0.00005 -0.00005 -0.04714 D31 0.01468 0.00000 0.00000 0.00005 0.00005 0.01473 D32 -3.13226 0.00000 0.00000 0.00000 0.00000 -3.13226 D33 -3.12847 0.00000 0.00000 0.00009 0.00009 -3.12839 D34 0.00777 0.00000 0.00000 0.00004 0.00004 0.00781 D35 1.78199 0.00000 0.00000 -0.00045 -0.00045 1.78154 D36 -0.69784 0.00001 0.00000 0.00049 0.00049 -0.69735 D37 1.45327 0.00001 0.00000 0.00049 0.00049 1.45376 D38 -2.87570 0.00001 0.00000 0.00055 0.00055 -2.87515 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000992 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-8.671977D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3685 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0901 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4518 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4259 -DE/DX = 0.0 ! ! R15 R(12,17) 2.1028 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0837 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0827 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0845 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2222 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8863 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.8901 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6817 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3505 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.9649 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0804 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.5013 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.0342 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.574 -DE/DX = 0.0 ! ! A11 A(3,4,14) 121.5829 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.453 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.5997 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.0397 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3606 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8154 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.6621 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.5218 -DE/DX = 0.0 ! ! A19 A(12,11,13) 130.4712 -DE/DX = 0.0 ! ! A20 A(11,12,17) 121.3642 -DE/DX = 0.0 ! ! A21 A(4,14,15) 122.7946 -DE/DX = 0.0 ! ! A22 A(4,14,16) 121.3435 -DE/DX = 0.0 ! ! A23 A(15,14,16) 112.4725 -DE/DX = 0.0 ! ! A24 A(3,17,12) 97.6475 -DE/DX = 0.0 ! ! A25 A(3,17,18) 123.9964 -DE/DX = 0.0 ! ! A26 A(3,17,19) 122.2118 -DE/DX = 0.0 ! ! A27 A(12,17,18) 78.1852 -DE/DX = 0.0 ! ! A28 A(12,17,19) 100.1584 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.3622 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.3291 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.309 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.1119 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.25 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0929 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7978 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.4835 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2214 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.948 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 174.9067 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.6634 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -5.7047 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1685 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 171.6911 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -174.0879 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -1.2283 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) -113.4076 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) 165.7193 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) -6.2549 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) 59.341 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) -21.5321 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) 166.4937 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1718 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.9141 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) -173.116 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) 6.9699 -DE/DX = 0.0 ! ! D27 D(3,4,14,15) 27.0019 -DE/DX = 0.0 ! ! D28 D(3,4,14,16) -175.3545 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -160.3414 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) -2.6979 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.8413 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.4653 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.2483 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.445 -DE/DX = 0.0 ! ! D35 D(13,11,12,17) 102.1004 -DE/DX = 0.0 ! ! D36 D(11,12,17,3) -39.9833 -DE/DX = 0.0 ! ! D37 D(11,12,17,18) 83.266 -DE/DX = 0.0 ! ! D38 D(11,12,17,19) -164.7655 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.761798 0.370652 -0.753996 2 6 0 -1.850100 1.310619 -0.411275 3 6 0 -0.699051 0.992150 0.427921 4 6 0 -0.526095 -0.391658 0.861149 5 6 0 -1.535517 -1.361667 0.444706 6 6 0 -2.597987 -0.999279 -0.312413 7 1 0 -3.628394 0.607378 -1.367444 8 1 0 -1.949327 2.344634 -0.742746 9 1 0 -1.397156 -2.391832 0.771578 10 1 0 -3.355187 -1.722630 -0.615328 11 16 0 2.035594 -0.437313 -0.295140 12 8 0 1.839887 0.999991 -0.355607 13 8 0 1.716025 -1.455451 -1.240863 14 6 0 0.613428 -0.806327 1.507880 15 1 0 1.227996 -0.138732 2.100403 16 1 0 0.770045 -1.847240 1.761294 17 6 0 0.262551 1.934054 0.674524 18 1 0 1.013496 1.844902 1.451930 19 1 0 0.262014 2.901259 0.186689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353583 0.000000 3 C 2.457258 1.459653 0.000000 4 C 2.861499 2.503956 1.460316 0.000000 5 C 2.437536 2.823611 2.498082 1.460575 0.000000 6 C 1.448634 2.429966 2.849533 2.457476 1.354029 7 H 1.087818 2.138022 3.457230 3.948286 3.397229 8 H 2.134676 1.090370 2.182399 3.476400 3.913815 9 H 3.438160 3.913111 3.472288 2.183453 1.089600 10 H 2.180176 3.392274 3.938713 3.457634 2.136624 11 S 4.886545 4.262320 3.169300 2.810931 3.762265 12 O 4.661576 3.703457 2.657101 3.002507 4.196580 13 O 4.860307 4.588748 3.822065 3.252263 3.663668 14 C 4.230072 3.772742 2.474556 1.374308 2.461038 15 H 4.932090 4.228926 2.790984 2.162534 3.445853 16 H 4.870282 4.642983 3.463851 2.146849 2.699037 17 C 3.692097 2.455794 1.368457 2.462869 3.761335 18 H 4.614365 3.457915 2.169930 2.778770 4.218300 19 H 4.053677 2.710853 2.150939 3.452436 4.633598 6 7 8 9 10 6 C 0.000000 7 H 2.180866 0.000000 8 H 3.433322 2.495510 0.000000 9 H 2.134534 4.306867 5.003217 0.000000 10 H 1.090113 2.463587 4.305266 2.491029 0.000000 11 S 4.667566 5.858496 4.880489 4.091675 5.551133 12 O 4.867615 5.574950 4.039318 4.822184 5.871023 13 O 4.436306 5.730105 5.303166 3.823431 5.116627 14 C 3.696468 5.315929 4.643445 2.664285 4.593204 15 H 4.604385 6.013914 4.934165 3.705894 5.557831 16 H 4.045113 5.929623 5.589008 2.443947 4.762499 17 C 4.214399 4.590115 2.658878 4.634365 5.303120 18 H 4.923929 5.570232 3.720841 4.921792 6.007181 19 H 4.862397 4.776243 2.462460 5.577791 5.925177 11 12 13 14 15 11 S 0.000000 12 O 1.451826 0.000000 13 O 1.425876 2.613085 0.000000 14 C 2.325856 2.870465 3.031942 0.000000 15 H 2.545582 2.775443 3.624359 1.083725 0.000000 16 H 2.796145 3.705746 3.171959 1.082705 1.801031 17 C 3.115656 2.102768 4.155724 2.885703 2.694746 18 H 3.050482 2.159627 4.317061 2.681827 2.097935 19 H 3.811012 2.529544 4.809676 3.951611 3.719808 16 17 18 19 16 H 0.000000 17 C 3.966964 0.000000 18 H 3.713070 1.084540 0.000000 19 H 5.028491 1.083268 1.811478 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778657 0.149064 -0.766898 2 6 0 -1.935965 1.173680 -0.498157 3 6 0 -0.762798 0.998448 0.352466 4 6 0 -0.489704 -0.335355 0.880588 5 6 0 -1.427903 -1.402060 0.541175 6 6 0 -2.515659 -1.170995 -0.231347 7 1 0 -3.661639 0.279265 -1.388781 8 1 0 -2.110116 2.171928 -0.900748 9 1 0 -1.215007 -2.394004 0.938606 10 1 0 -3.219715 -1.966233 -0.476803 11 16 0 2.065586 -0.279366 -0.289324 12 8 0 1.766938 1.132387 -0.449206 13 8 0 1.817519 -1.382049 -1.158620 14 6 0 0.678372 -0.620730 1.546081 15 1 0 1.244935 0.129309 2.085440 16 1 0 0.910055 -1.627257 1.870853 17 6 0 0.129276 2.021764 0.524808 18 1 0 0.886732 2.041712 1.300752 19 1 0 0.057948 2.949543 -0.029816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576075 0.8107308 0.6888415 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 1 1 C 1S 0.01504 0.27692 -0.16405 0.36623 0.17680 2 1PX 0.00851 0.09259 -0.04630 0.03901 0.04929 3 1PY -0.00031 -0.00295 0.00636 -0.04772 0.13498 4 1PZ 0.00494 0.06168 -0.03271 0.03947 -0.00469 5 2 C 1S 0.02354 0.30723 -0.15150 0.14484 0.38243 6 1PX 0.01037 0.03229 0.00478 -0.13181 0.03103 7 1PY -0.00767 -0.09034 0.05330 -0.10975 0.01346 8 1PZ 0.00674 0.04644 -0.01383 -0.05440 0.01744 9 3 C 1S 0.06818 0.38383 -0.10972 -0.27894 0.29201 10 1PX 0.02354 -0.01061 0.04872 -0.16612 -0.03753 11 1PY -0.01771 -0.05939 0.03624 -0.04587 0.19157 12 1PZ 0.00482 -0.00586 0.01388 -0.08308 -0.08854 13 4 C 1S 0.09724 0.38044 -0.12682 -0.27193 -0.31002 14 1PX 0.03425 -0.03686 0.04714 -0.15041 -0.04023 15 1PY 0.00678 0.03573 0.01151 -0.08264 0.18561 16 1PZ -0.00917 -0.04392 0.02570 -0.06012 -0.06056 17 5 C 1S 0.03679 0.30296 -0.16235 0.15006 -0.36708 18 1PX 0.01453 -0.00724 0.01904 -0.15421 -0.04004 19 1PY 0.01570 0.10460 -0.04557 -0.00649 -0.01963 20 1PZ 0.00064 -0.03298 0.02463 -0.09603 -0.01962 21 6 C 1S 0.01744 0.28016 -0.16939 0.37493 -0.15794 22 1PX 0.00948 0.07613 -0.03873 0.01537 -0.08770 23 1PY 0.00541 0.07247 -0.03901 0.06648 0.07891 24 1PZ 0.00376 0.03009 -0.01486 -0.00702 -0.07868 25 7 H 1S 0.00299 0.07872 -0.04976 0.13846 0.07089 26 8 H 1S 0.00664 0.09597 -0.04541 0.03479 0.17746 27 9 H 1S 0.01326 0.09187 -0.05034 0.03756 -0.16769 28 10 H 1S 0.00366 0.08043 -0.05201 0.14334 -0.06410 29 11 S 1S 0.62512 -0.05902 0.05839 0.03923 -0.00586 30 1PX -0.12198 -0.02344 -0.01412 0.03442 0.01739 31 1PY 0.01074 0.16728 0.42120 0.08144 -0.00055 32 1PZ -0.18346 0.09978 0.09828 -0.05424 -0.04741 33 1D 0 -0.02560 -0.00852 -0.03371 -0.01125 -0.00119 34 1D+1 0.01119 -0.00765 -0.00699 0.00485 0.00459 35 1D-1 0.04960 -0.02977 -0.05371 -0.00611 0.00756 36 1D+2 -0.08190 0.00796 -0.02459 -0.01970 -0.00526 37 1D-2 -0.00394 -0.01390 -0.03386 -0.00482 -0.00161 38 12 O 1S 0.39515 0.16924 0.59364 0.15450 0.03066 39 1PX 0.02493 -0.01491 0.04293 0.05878 -0.02199 40 1PY -0.23577 -0.03172 -0.17853 -0.06511 0.01467 41 1PZ 0.00751 0.03345 0.04031 -0.03087 0.00265 42 13 O 1S 0.47504 -0.28196 -0.47891 -0.02379 0.05900 43 1PX 0.02948 -0.02663 -0.03265 0.00838 0.00905 44 1PY 0.22484 -0.07531 -0.09057 0.00981 0.01410 45 1PZ 0.14903 -0.05982 -0.10116 -0.01354 -0.00149 46 14 C 1S 0.09887 0.18260 -0.02669 -0.30864 -0.30689 47 1PX 0.00116 -0.08344 0.03498 0.07194 0.09604 48 1PY 0.01571 0.03646 0.01516 -0.05435 0.02752 49 1PZ -0.04586 -0.04852 0.01271 0.04139 0.04129 50 15 H 1S 0.04546 0.07305 0.00801 -0.13945 -0.09545 51 16 H 1S 0.03502 0.05692 -0.01693 -0.10550 -0.14018 52 17 C 1S 0.04407 0.20571 -0.00361 -0.33852 0.31393 53 1PX 0.00054 -0.05321 0.03965 0.04411 -0.08908 54 1PY -0.02948 -0.08543 0.00445 0.08567 -0.03167 55 1PZ -0.00117 -0.00997 0.00107 -0.01454 -0.04007 56 18 H 1S 0.02622 0.08194 0.01766 -0.15047 0.09580 57 19 H 1S 0.01079 0.06885 -0.00173 -0.11761 0.14623 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74640 -0.71335 1 1 C 1S -0.26362 0.30222 0.10912 0.16772 -0.18833 2 1PX -0.03377 -0.11954 -0.06543 -0.05363 0.07107 3 1PY -0.20568 -0.15398 -0.22697 0.06318 -0.09170 4 1PZ 0.03402 -0.03769 0.02122 -0.05286 0.07413 5 2 C 1S -0.30082 -0.17140 -0.28634 -0.07350 0.10648 6 1PX 0.13934 -0.14441 0.05284 -0.15106 0.18571 7 1PY 0.06895 -0.04312 -0.17303 -0.07633 0.08888 8 1PZ 0.07017 -0.08816 0.08587 -0.08116 0.10135 9 3 C 1S 0.10885 -0.19994 0.21732 -0.14606 0.16044 10 1PX 0.13706 0.17436 0.10164 0.08222 -0.11980 11 1PY 0.14117 0.14445 -0.25720 -0.06332 0.03450 12 1PZ 0.04170 0.06552 0.14587 0.06732 -0.08915 13 4 C 1S -0.13621 -0.18340 0.20358 0.16178 -0.13087 14 1PX -0.14825 0.22228 -0.01402 -0.04673 0.09433 15 1PY 0.01978 -0.00034 0.30599 -0.09999 0.13129 16 1PZ -0.08517 0.12750 -0.08082 0.02865 0.05406 17 5 C 1S 0.28023 -0.19861 -0.29885 0.04897 -0.12704 18 1PX -0.16266 -0.12119 -0.01990 0.15540 -0.18487 19 1PY -0.05310 -0.07508 0.18803 0.06585 -0.06200 20 1PZ -0.08803 -0.06445 -0.06073 0.09165 -0.09873 21 6 C 1S 0.30189 0.27569 0.10346 -0.14674 0.19183 22 1PX 0.08463 -0.16802 -0.14116 0.00148 -0.04887 23 1PY -0.14294 0.05064 0.14544 0.10893 -0.12683 24 1PZ 0.09578 -0.12549 -0.13062 -0.02701 0.00518 25 7 H 1S -0.12724 0.19353 0.05821 0.12450 -0.15391 26 8 H 1S -0.12568 -0.06555 -0.24986 -0.04254 0.05753 27 9 H 1S 0.11608 -0.07446 -0.25268 0.02458 -0.06668 28 10 H 1S 0.15053 0.18169 0.05573 -0.11080 0.16354 29 11 S 1S -0.04024 0.03297 -0.00694 -0.41633 -0.31015 30 1PX 0.01674 -0.03054 -0.00519 -0.01562 -0.02093 31 1PY 0.00274 -0.03434 0.01493 -0.00278 -0.00063 32 1PZ -0.05380 0.07900 -0.02598 -0.08777 -0.00341 33 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 34 1D+1 0.00519 -0.00551 0.00104 0.00488 -0.00107 35 1D-1 0.00822 0.00405 0.00034 0.01274 -0.00116 36 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00642 37 1D-2 -0.00227 0.00063 -0.00224 -0.00006 0.00124 38 12 O 1S 0.05732 -0.05198 -0.03154 0.41802 0.29728 39 1PX -0.03524 -0.04910 0.00431 -0.07442 -0.01839 40 1PY 0.03718 0.03397 -0.03247 0.25307 0.15718 41 1PZ 0.00898 0.05787 -0.01115 -0.02187 -0.04162 42 13 O 1S 0.06572 -0.01847 -0.00129 0.40031 0.31364 43 1PX 0.00669 -0.00849 -0.00029 -0.03155 -0.03580 44 1PY 0.00565 -0.00715 0.00760 -0.14192 -0.15215 45 1PZ -0.01140 0.02219 -0.01048 -0.13647 -0.11185 46 14 C 1S -0.33200 0.31792 -0.16510 -0.09025 0.23977 47 1PX 0.02961 0.09549 -0.07813 -0.16669 0.10614 48 1PY 0.00327 0.02338 0.14302 -0.01677 0.00498 49 1PZ 0.01045 0.05887 -0.08024 -0.02335 0.13810 50 15 H 1S -0.13516 0.20958 -0.07440 -0.10494 0.18001 51 16 H 1S -0.14841 0.15593 -0.17931 -0.06041 0.15029 52 17 C 1S 0.36732 0.27443 -0.15000 0.12075 -0.20911 53 1PX -0.01725 0.09136 -0.02570 0.14437 -0.10423 54 1PY -0.00270 0.05760 -0.17513 0.07430 -0.11820 55 1PZ -0.00293 0.05002 0.04923 0.02344 -0.07162 56 18 H 1S 0.15466 0.19283 -0.06937 0.12474 -0.16430 57 19 H 1S 0.16779 0.13580 -0.17390 0.08563 -0.13451 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56410 -0.54223 1 1 C 1S -0.03861 -0.03062 -0.19099 -0.01698 -0.01867 2 1PX 0.30360 0.01601 0.14042 -0.04012 -0.10138 3 1PY 0.00762 0.30612 -0.03164 0.03911 0.03064 4 1PZ 0.20127 -0.07345 0.09187 0.05559 -0.04730 5 2 C 1S -0.00555 0.08365 0.17287 0.01084 0.01847 6 1PX -0.00721 -0.23843 -0.00781 -0.08595 0.04005 7 1PY -0.27423 0.02789 0.20123 0.05542 0.01579 8 1PZ 0.07672 -0.16293 -0.07570 0.05898 0.05473 9 3 C 1S -0.09190 -0.02703 -0.21226 -0.01081 0.06880 10 1PX -0.11646 0.17192 -0.10946 -0.11267 -0.09379 11 1PY -0.15455 -0.16602 -0.14004 0.01966 -0.13602 12 1PZ -0.02317 0.17005 -0.05925 0.21462 0.02849 13 4 C 1S -0.10236 -0.02698 0.20190 0.05859 0.02356 14 1PX -0.15140 0.08168 0.16004 -0.10872 -0.12611 15 1PY 0.05272 0.27297 -0.03027 0.07567 0.08708 16 1PZ -0.09880 -0.01190 0.05992 0.20843 -0.02677 17 5 C 1S -0.00622 0.07846 -0.18115 -0.00657 -0.00801 18 1PX -0.11178 -0.19914 -0.05141 -0.07876 0.04881 19 1PY 0.22487 -0.20049 0.18749 0.05283 -0.05404 20 1PZ -0.12766 -0.07264 -0.10217 0.08095 0.08927 21 6 C 1S -0.03725 -0.02565 0.18477 0.01427 -0.02110 22 1PX 0.25915 0.12187 -0.10278 -0.04040 -0.13827 23 1PY 0.22774 -0.24830 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0.00314 -0.04403 -0.01648 0.29465 0.30338 44 1PY -0.02292 -0.05170 0.05081 0.00580 0.20714 45 1PZ 0.04024 0.00127 0.03778 -0.26847 0.35885 46 14 C 1S 0.06814 -0.05982 -0.02748 0.04064 -0.01658 47 1PX 0.25318 0.06633 -0.26017 -0.09829 0.07596 48 1PY 0.02643 0.32440 0.11956 0.11919 -0.06319 49 1PZ 0.14569 -0.02010 -0.21397 0.22737 0.09512 50 15 H 1S 0.18854 0.14149 -0.11889 0.11854 0.02539 51 16 H 1S 0.07793 -0.21223 -0.17338 -0.02489 0.06884 52 17 C 1S 0.06470 -0.05334 0.01705 0.04893 -0.03258 53 1PX 0.22173 0.17265 0.20518 -0.07226 0.13492 54 1PY 0.15023 -0.20812 0.29067 0.13078 -0.00034 55 1PZ 0.09524 0.21573 -0.00980 0.19779 0.06721 56 18 H 1S 0.19354 0.16450 0.10399 0.08801 0.09186 57 19 H 1S 0.07233 -0.22062 0.18059 0.03613 -0.04283 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 1 1 C 1S -0.03619 -0.03057 0.01378 0.05908 0.02612 2 1PX -0.20456 -0.23916 0.18040 -0.03960 -0.03044 3 1PY -0.11159 -0.06665 -0.04200 0.00135 -0.28764 4 1PZ -0.09228 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-0.37233 0.03600 -0.27012 -0.14068 0.12738 45 1PZ 0.02246 0.05634 0.17379 0.10494 0.08062 46 14 C 1S -0.06368 0.02049 -0.01738 0.02973 -0.02586 47 1PX 0.20494 0.13071 -0.18682 -0.00453 -0.06035 48 1PY 0.00254 0.02102 -0.13457 0.43039 0.38986 49 1PZ 0.02511 0.09366 -0.20406 -0.08193 0.05961 50 15 H 1S 0.07334 0.09712 -0.20754 0.17882 0.18926 51 16 H 1S 0.00472 0.02796 0.00600 -0.28425 -0.27243 52 17 C 1S -0.02748 -0.02139 0.01517 -0.03231 -0.04341 53 1PX 0.13821 -0.11000 -0.10601 -0.15913 0.01858 54 1PY 0.10649 -0.08604 -0.26442 0.25762 -0.12940 55 1PZ 0.09384 -0.08801 0.07917 -0.37954 0.16323 56 18 H 1S 0.12416 -0.11242 -0.01199 -0.27507 0.09296 57 19 H 1S 0.01224 -0.01760 -0.18799 0.29793 -0.17252 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 1 1 C 1S 0.00550 0.02910 0.00092 0.01795 0.00650 2 1PX -0.19359 -0.25694 -0.15977 0.03885 0.02854 3 1PY 0.20722 -0.10012 0.07028 -0.25496 -0.03225 4 1PZ 0.22898 -0.15149 0.08845 0.17813 0.08665 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.852581 Mulliken charges: 1 1 C -0.209071 2 C -0.079261 3 C -0.141937 4 C 0.191587 5 C -0.243025 6 C -0.058286 7 H 0.153604 8 H 0.143516 9 H 0.161788 10 H 0.142546 11 S 1.191522 12 O -0.645440 13 O -0.621906 14 C -0.529657 15 H 0.173320 16 H 0.173597 17 C -0.101444 18 H 0.151129 19 H 0.147419 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055467 2 C 0.064255 3 C -0.141937 4 C 0.191587 5 C -0.081238 6 C 0.084260 11 S 1.191522 12 O -0.645440 13 O -0.621906 14 C -0.182739 17 C 0.197103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4337 Y= 1.3983 Z= 2.4959 Tot= 2.8936 N-N= 3.410627474207D+02 E-N=-6.107056223724D+02 KE=-3.438854021416D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166871 -0.910248 2 O -1.097433 -1.073325 3 O -1.081541 -0.901486 4 O -1.015898 -1.014806 5 O -0.989759 -1.004414 6 O -0.902932 -0.910536 7 O -0.846329 -0.860957 8 O -0.773033 -0.778208 9 O -0.746400 -0.663250 10 O -0.713353 -0.678518 11 O -0.633007 -0.623529 12 O -0.610607 -0.581182 13 O -0.591269 -0.608800 14 O -0.564099 -0.457043 15 O -0.542229 -0.411877 16 O -0.534584 -0.438516 17 O -0.527145 -0.524051 18 O -0.517154 -0.439474 19 O -0.510287 -0.510837 20 O -0.496223 -0.483940 21 O -0.478659 -0.444134 22 O -0.454124 -0.442662 23 O -0.439608 -0.332777 24 O -0.433490 -0.429654 25 O -0.424429 -0.287680 26 O -0.399855 -0.381526 27 O -0.378269 -0.372091 28 O -0.341873 -0.293119 29 O -0.310615 -0.335634 30 V -0.035468 -0.293170 31 V -0.008135 -0.172484 32 V 0.022673 -0.138749 33 V 0.031837 -0.272293 34 V 0.045126 -0.197312 35 V 0.093212 -0.224245 36 V 0.104193 -0.046697 37 V 0.140927 -0.216698 38 V 0.143112 -0.210919 39 V 0.158662 -0.229720 40 V 0.169285 -0.198196 41 V 0.181685 -0.213878 42 V 0.187310 -0.207656 43 V 0.193702 -0.211953 44 V 0.206813 -0.223413 45 V 0.208164 -0.236801 46 V 0.212828 -0.253337 47 V 0.214349 -0.248250 48 V 0.214704 -0.242327 49 V 0.223193 -0.221079 50 V 0.224978 -0.220820 51 V 0.226760 -0.233535 52 V 0.233132 -0.242243 53 V 0.284570 -0.064573 54 V 0.294008 -0.120917 55 V 0.300049 -0.096022 56 V 0.305200 -0.103162 57 V 0.335977 -0.038827 Total kinetic energy from orbitals=-3.438854021416D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RPM6|ZDO|C8H8O2S1|AC4515|07-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.7617977004 ,0.3706518137,-0.7539963669|C,-1.8500999933,1.3106185009,-0.4112746175 |C,-0.6990505058,0.992149672,0.4279214845|C,-0.5260946229,-0.391657576 2,0.8611488955|C,-1.5355171015,-1.3616674628,0.4447056679|C,-2.5979867 184,-0.9992787136,-0.3124129227|H,-3.6283943106,0.6073782574,-1.367444 2402|H,-1.9493269717,2.344633801,-0.7427459482|H,-1.3971558056,-2.3918 321665,0.7715780296|H,-3.3551866769,-1.7226301234,-0.6153276723|S,2.03 5593825,-0.4373128192,-0.2951397903|O,1.8398874808,0.9999908704,-0.355 6067245|O,1.7160250101,-1.4554508924,-1.2408634586|C,0.6134277872,-0.8 063266337,1.5078796156|H,1.2279955367,-0.1387322964,2.1004027532|H,0.7 700452711,-1.8472404538,1.7612937578|C,0.2625508095,1.9340539184,0.674 5240336|H,1.0134960716,1.8449018903,1.4519300923|H,0.2620136149,2.9012 594139,0.1866894111||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054082| RMSD=9.063e-009|RMSF=7.129e-006|Dipole=-0.1384384,0.4905443,1.0179602| PG=C01 [X(C8H8O2S1)]||@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 18:07:06 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: "H:\3rd year\Transition States\Ex 3\DA-endo\TS-endo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7617977004,0.3706518137,-0.7539963669 C,0,-1.8500999933,1.3106185009,-0.4112746175 C,0,-0.6990505058,0.992149672,0.4279214845 C,0,-0.5260946229,-0.3916575762,0.8611488955 C,0,-1.5355171015,-1.3616674628,0.4447056679 C,0,-2.5979867184,-0.9992787136,-0.3124129227 H,0,-3.6283943106,0.6073782574,-1.3674442402 H,0,-1.9493269717,2.344633801,-0.7427459482 H,0,-1.3971558056,-2.3918321665,0.7715780296 H,0,-3.3551866769,-1.7226301234,-0.6153276723 S,0,2.035593825,-0.4373128192,-0.2951397903 O,0,1.8398874808,0.9999908704,-0.3556067245 O,0,1.7160250101,-1.4554508924,-1.2408634586 C,0,0.6134277872,-0.8063266337,1.5078796156 H,0,1.2279955367,-0.1387322964,2.1004027532 H,0,0.7700452711,-1.8472404538,1.7612937578 C,0,0.2625508095,1.9340539184,0.6745240336 H,0,1.0134960716,1.8449018903,1.4519300923 H,0,0.2620136149,2.9012594139,0.1866894111 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4597 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3685 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.354 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4518 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4259 calculate D2E/DX2 analytically ! ! R15 R(12,17) 2.1028 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0837 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0827 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0845 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2222 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.8863 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.8901 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6817 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3505 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.9649 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0804 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.5013 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.0342 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.574 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 121.5829 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.453 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5997 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.0397 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3606 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8154 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.6621 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.5218 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 130.4712 calculate D2E/DX2 analytically ! ! A20 A(11,12,17) 121.3642 calculate D2E/DX2 analytically ! ! A21 A(4,14,15) 122.7946 calculate D2E/DX2 analytically ! ! A22 A(4,14,16) 121.3435 calculate D2E/DX2 analytically ! ! A23 A(15,14,16) 112.4725 calculate D2E/DX2 analytically ! ! A24 A(3,17,12) 97.6475 calculate D2E/DX2 analytically ! ! A25 A(3,17,18) 123.9964 calculate D2E/DX2 analytically ! ! A26 A(3,17,19) 122.2118 calculate D2E/DX2 analytically ! ! A27 A(12,17,18) 78.1852 calculate D2E/DX2 analytically ! ! A28 A(12,17,19) 100.1584 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.3622 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.3291 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.309 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.1119 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.25 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0929 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7978 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.4835 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.2214 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.948 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 174.9067 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -178.6634 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -5.7047 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1685 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 171.6911 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -174.0879 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -1.2283 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) -113.4076 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) 165.7193 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) -6.2549 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) 59.341 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) -21.5321 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) 166.4937 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.1718 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.9141 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) -173.116 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) 6.9699 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,15) 27.0019 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,16) -175.3545 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -160.3414 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) -2.6979 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.8413 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.4653 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.2483 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.445 calculate D2E/DX2 analytically ! ! D35 D(13,11,12,17) 102.1004 calculate D2E/DX2 analytically ! ! D36 D(11,12,17,3) -39.9833 calculate D2E/DX2 analytically ! ! D37 D(11,12,17,18) 83.266 calculate D2E/DX2 analytically ! ! D38 D(11,12,17,19) -164.7655 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 -2.761798 0.370652 -0.753996 2 6 0 -1.850100 1.310619 -0.411275 3 6 0 -0.699051 0.992150 0.427921 4 6 0 -0.526095 -0.391658 0.861149 5 6 0 -1.535517 -1.361667 0.444706 6 6 0 -2.597987 -0.999279 -0.312413 7 1 0 -3.628394 0.607378 -1.367444 8 1 0 -1.949327 2.344634 -0.742746 9 1 0 -1.397156 -2.391832 0.771578 10 1 0 -3.355187 -1.722630 -0.615328 11 16 0 2.035594 -0.437313 -0.295140 12 8 0 1.839887 0.999991 -0.355607 13 8 0 1.716025 -1.455451 -1.240863 14 6 0 0.613428 -0.806327 1.507880 15 1 0 1.227996 -0.138732 2.100403 16 1 0 0.770045 -1.847240 1.761294 17 6 0 0.262551 1.934054 0.674524 18 1 0 1.013496 1.844902 1.451930 19 1 0 0.262014 2.901259 0.186689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353583 0.000000 3 C 2.457258 1.459653 0.000000 4 C 2.861499 2.503956 1.460316 0.000000 5 C 2.437536 2.823611 2.498082 1.460575 0.000000 6 C 1.448634 2.429966 2.849533 2.457476 1.354029 7 H 1.087818 2.138022 3.457230 3.948286 3.397229 8 H 2.134676 1.090370 2.182399 3.476400 3.913815 9 H 3.438160 3.913111 3.472288 2.183453 1.089600 10 H 2.180176 3.392274 3.938713 3.457634 2.136624 11 S 4.886545 4.262320 3.169300 2.810931 3.762265 12 O 4.661576 3.703457 2.657101 3.002507 4.196580 13 O 4.860307 4.588748 3.822065 3.252263 3.663668 14 C 4.230072 3.772742 2.474556 1.374308 2.461038 15 H 4.932090 4.228926 2.790984 2.162534 3.445853 16 H 4.870282 4.642983 3.463851 2.146849 2.699037 17 C 3.692097 2.455794 1.368457 2.462869 3.761335 18 H 4.614365 3.457915 2.169930 2.778770 4.218300 19 H 4.053677 2.710853 2.150939 3.452436 4.633598 6 7 8 9 10 6 C 0.000000 7 H 2.180866 0.000000 8 H 3.433322 2.495510 0.000000 9 H 2.134534 4.306867 5.003217 0.000000 10 H 1.090113 2.463587 4.305266 2.491029 0.000000 11 S 4.667566 5.858496 4.880489 4.091675 5.551133 12 O 4.867615 5.574950 4.039318 4.822184 5.871023 13 O 4.436306 5.730105 5.303166 3.823431 5.116627 14 C 3.696468 5.315929 4.643445 2.664285 4.593204 15 H 4.604385 6.013914 4.934165 3.705894 5.557831 16 H 4.045113 5.929623 5.589008 2.443947 4.762499 17 C 4.214399 4.590115 2.658878 4.634365 5.303120 18 H 4.923929 5.570232 3.720841 4.921792 6.007181 19 H 4.862397 4.776243 2.462460 5.577791 5.925177 11 12 13 14 15 11 S 0.000000 12 O 1.451826 0.000000 13 O 1.425876 2.613085 0.000000 14 C 2.325856 2.870465 3.031942 0.000000 15 H 2.545582 2.775443 3.624359 1.083725 0.000000 16 H 2.796145 3.705746 3.171959 1.082705 1.801031 17 C 3.115656 2.102768 4.155724 2.885703 2.694746 18 H 3.050482 2.159627 4.317061 2.681827 2.097935 19 H 3.811012 2.529544 4.809676 3.951611 3.719808 16 17 18 19 16 H 0.000000 17 C 3.966964 0.000000 18 H 3.713070 1.084540 0.000000 19 H 5.028491 1.083268 1.811478 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778657 0.149064 -0.766898 2 6 0 -1.935965 1.173680 -0.498157 3 6 0 -0.762798 0.998448 0.352466 4 6 0 -0.489704 -0.335355 0.880588 5 6 0 -1.427903 -1.402060 0.541175 6 6 0 -2.515659 -1.170995 -0.231347 7 1 0 -3.661639 0.279265 -1.388781 8 1 0 -2.110116 2.171928 -0.900748 9 1 0 -1.215007 -2.394004 0.938606 10 1 0 -3.219715 -1.966233 -0.476803 11 16 0 2.065586 -0.279366 -0.289324 12 8 0 1.766938 1.132387 -0.449206 13 8 0 1.817519 -1.382049 -1.158620 14 6 0 0.678372 -0.620730 1.546081 15 1 0 1.244935 0.129309 2.085440 16 1 0 0.910055 -1.627257 1.870853 17 6 0 0.129276 2.021764 0.524808 18 1 0 0.886732 2.041712 1.300752 19 1 0 0.057948 2.949543 -0.029816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576075 0.8107308 0.6888415 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.250900782869 0.281690694740 -1.449227441531 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.658444110668 2.217933600683 -0.941380678966 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 -1.441479464034 1.886792539394 0.666064249087 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 -0.925406049972 -0.633729079082 1.664069351831 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 -2.698344902046 -2.649509881471 1.022673016478 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 -4.753906848589 -2.212859896040 -0.437182241002 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -6.919494083592 0.527734354167 -2.624416440135 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -3.987541844811 4.104349181871 -1.702166131140 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.296031306855 -4.524012673212 1.773708144846 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -6.084379347717 -3.715641455440 -0.901027610123 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 S11 Shell 11 SPD 6 bf 29 - 37 3.903392227368 -0.527925295684 -0.546743790672 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 O12 Shell 12 SP 6 bf 38 - 41 3.339029488365 2.139901145761 -0.848876441497 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 O13 Shell 13 SP 6 bf 42 - 45 3.434612789427 -2.611694531106 -2.189474551349 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 1.281937584591 -1.173010002494 2.921670346625 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 2.352586260671 0.244357733050 3.940910630666 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 1.719754970246 -3.075069469191 3.535400059258 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 0.244295401199 3.820580234926 0.991743287390 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.675680881719 3.858276126871 2.458064436218 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 0.109505644447 5.573828751649 -0.056343835536 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0627474207 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: "H:\3rd year\Transition States\Ex 3\DA-endo\TS-endo.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) = -0.540824277385E-02 A.U. after 2 cycles NFock= 1 Conv=0.75D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 1 1 C 1S 0.01504 0.27692 -0.16405 0.36623 0.17680 2 1PX 0.00851 0.09259 -0.04630 0.03901 0.04929 3 1PY -0.00031 -0.00295 0.00636 -0.04772 0.13498 4 1PZ 0.00494 0.06168 -0.03271 0.03947 -0.00469 5 2 C 1S 0.02354 0.30723 -0.15150 0.14484 0.38243 6 1PX 0.01037 0.03229 0.00478 -0.13181 0.03103 7 1PY -0.00767 -0.09034 0.05330 -0.10975 0.01346 8 1PZ 0.00674 0.04644 -0.01383 -0.05440 0.01744 9 3 C 1S 0.06818 0.38383 -0.10972 -0.27894 0.29201 10 1PX 0.02354 -0.01061 0.04872 -0.16612 -0.03753 11 1PY -0.01771 -0.05939 0.03624 -0.04587 0.19157 12 1PZ 0.00482 -0.00586 0.01388 -0.08308 -0.08854 13 4 C 1S 0.09724 0.38044 -0.12682 -0.27193 -0.31002 14 1PX 0.03425 -0.03686 0.04714 -0.15041 -0.04023 15 1PY 0.00678 0.03573 0.01151 -0.08264 0.18561 16 1PZ -0.00917 -0.04392 0.02570 -0.06012 -0.06056 17 5 C 1S 0.03679 0.30296 -0.16235 0.15006 -0.36708 18 1PX 0.01453 -0.00724 0.01904 -0.15421 -0.04004 19 1PY 0.01570 0.10460 -0.04557 -0.00649 -0.01963 20 1PZ 0.00064 -0.03298 0.02463 -0.09603 -0.01962 21 6 C 1S 0.01744 0.28016 -0.16939 0.37493 -0.15794 22 1PX 0.00948 0.07613 -0.03873 0.01537 -0.08770 23 1PY 0.00541 0.07247 -0.03901 0.06648 0.07891 24 1PZ 0.00376 0.03009 -0.01486 -0.00702 -0.07868 25 7 H 1S 0.00299 0.07872 -0.04976 0.13846 0.07089 26 8 H 1S 0.00664 0.09597 -0.04541 0.03479 0.17746 27 9 H 1S 0.01326 0.09187 -0.05034 0.03756 -0.16769 28 10 H 1S 0.00366 0.08043 -0.05201 0.14334 -0.06410 29 11 S 1S 0.62512 -0.05902 0.05839 0.03923 -0.00586 30 1PX -0.12198 -0.02344 -0.01412 0.03442 0.01739 31 1PY 0.01074 0.16729 0.42120 0.08144 -0.00055 32 1PZ -0.18346 0.09978 0.09828 -0.05424 -0.04741 33 1D 0 -0.02560 -0.00852 -0.03371 -0.01125 -0.00119 34 1D+1 0.01119 -0.00765 -0.00699 0.00485 0.00459 35 1D-1 0.04960 -0.02977 -0.05371 -0.00611 0.00756 36 1D+2 -0.08190 0.00796 -0.02459 -0.01970 -0.00526 37 1D-2 -0.00394 -0.01390 -0.03386 -0.00482 -0.00161 38 12 O 1S 0.39515 0.16924 0.59364 0.15450 0.03066 39 1PX 0.02493 -0.01491 0.04293 0.05878 -0.02199 40 1PY -0.23577 -0.03172 -0.17853 -0.06511 0.01467 41 1PZ 0.00751 0.03345 0.04031 -0.03087 0.00265 42 13 O 1S 0.47504 -0.28196 -0.47891 -0.02379 0.05900 43 1PX 0.02948 -0.02663 -0.03265 0.00838 0.00905 44 1PY 0.22484 -0.07531 -0.09057 0.00981 0.01410 45 1PZ 0.14903 -0.05982 -0.10116 -0.01354 -0.00149 46 14 C 1S 0.09887 0.18260 -0.02669 -0.30864 -0.30689 47 1PX 0.00116 -0.08344 0.03498 0.07194 0.09604 48 1PY 0.01571 0.03646 0.01516 -0.05435 0.02752 49 1PZ -0.04586 -0.04852 0.01271 0.04139 0.04129 50 15 H 1S 0.04546 0.07305 0.00801 -0.13945 -0.09545 51 16 H 1S 0.03502 0.05692 -0.01693 -0.10550 -0.14018 52 17 C 1S 0.04407 0.20571 -0.00361 -0.33852 0.31393 53 1PX 0.00054 -0.05321 0.03965 0.04411 -0.08908 54 1PY -0.02948 -0.08543 0.00445 0.08567 -0.03167 55 1PZ -0.00117 -0.00997 0.00107 -0.01454 -0.04007 56 18 H 1S 0.02622 0.08194 0.01766 -0.15047 0.09580 57 19 H 1S 0.01079 0.06885 -0.00173 -0.11761 0.14623 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74640 -0.71335 1 1 C 1S -0.26362 0.30222 0.10912 0.16772 -0.18833 2 1PX -0.03377 -0.11954 -0.06543 -0.05363 0.07107 3 1PY -0.20568 -0.15398 -0.22697 0.06318 -0.09170 4 1PZ 0.03402 -0.03769 0.02122 -0.05286 0.07413 5 2 C 1S -0.30082 -0.17140 -0.28634 -0.07350 0.10648 6 1PX 0.13934 -0.14441 0.05284 -0.15106 0.18571 7 1PY 0.06895 -0.04312 -0.17303 -0.07633 0.08888 8 1PZ 0.07017 -0.08816 0.08587 -0.08116 0.10135 9 3 C 1S 0.10885 -0.19994 0.21732 -0.14606 0.16044 10 1PX 0.13706 0.17436 0.10164 0.08222 -0.11980 11 1PY 0.14117 0.14445 -0.25720 -0.06332 0.03450 12 1PZ 0.04170 0.06552 0.14587 0.06732 -0.08915 13 4 C 1S -0.13621 -0.18340 0.20358 0.16178 -0.13087 14 1PX -0.14825 0.22228 -0.01402 -0.04673 0.09433 15 1PY 0.01978 -0.00034 0.30599 -0.09999 0.13129 16 1PZ -0.08517 0.12750 -0.08082 0.02865 0.05406 17 5 C 1S 0.28023 -0.19861 -0.29885 0.04897 -0.12704 18 1PX -0.16266 -0.12119 -0.01990 0.15540 -0.18487 19 1PY -0.05310 -0.07508 0.18803 0.06585 -0.06200 20 1PZ -0.08803 -0.06445 -0.06073 0.09165 -0.09873 21 6 C 1S 0.30189 0.27569 0.10346 -0.14674 0.19183 22 1PX 0.08463 -0.16802 -0.14116 0.00148 -0.04887 23 1PY -0.14294 0.05064 0.14544 0.10893 -0.12683 24 1PZ 0.09578 -0.12549 -0.13062 -0.02701 0.00518 25 7 H 1S -0.12724 0.19353 0.05821 0.12450 -0.15391 26 8 H 1S -0.12568 -0.06555 -0.24986 -0.04254 0.05753 27 9 H 1S 0.11608 -0.07446 -0.25268 0.02458 -0.06668 28 10 H 1S 0.15053 0.18169 0.05573 -0.11080 0.16354 29 11 S 1S -0.04024 0.03297 -0.00694 -0.41633 -0.31015 30 1PX 0.01674 -0.03054 -0.00519 -0.01562 -0.02093 31 1PY 0.00274 -0.03434 0.01493 -0.00278 -0.00063 32 1PZ -0.05380 0.07900 -0.02598 -0.08777 -0.00341 33 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 34 1D+1 0.00519 -0.00551 0.00104 0.00488 -0.00107 35 1D-1 0.00822 0.00405 0.00034 0.01274 -0.00116 36 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00642 37 1D-2 -0.00227 0.00063 -0.00224 -0.00006 0.00124 38 12 O 1S 0.05732 -0.05198 -0.03154 0.41802 0.29728 39 1PX -0.03524 -0.04910 0.00431 -0.07442 -0.01839 40 1PY 0.03718 0.03397 -0.03247 0.25307 0.15718 41 1PZ 0.00898 0.05787 -0.01115 -0.02187 -0.04162 42 13 O 1S 0.06572 -0.01847 -0.00129 0.40031 0.31364 43 1PX 0.00669 -0.00849 -0.00029 -0.03155 -0.03580 44 1PY 0.00565 -0.00715 0.00760 -0.14192 -0.15215 45 1PZ -0.01140 0.02219 -0.01048 -0.13647 -0.11185 46 14 C 1S -0.33200 0.31792 -0.16510 -0.09025 0.23977 47 1PX 0.02961 0.09549 -0.07813 -0.16669 0.10614 48 1PY 0.00327 0.02338 0.14302 -0.01677 0.00498 49 1PZ 0.01045 0.05887 -0.08024 -0.02335 0.13810 50 15 H 1S -0.13516 0.20958 -0.07440 -0.10494 0.18001 51 16 H 1S -0.14841 0.15593 -0.17931 -0.06041 0.15029 52 17 C 1S 0.36732 0.27443 -0.15000 0.12075 -0.20911 53 1PX -0.01725 0.09136 -0.02570 0.14437 -0.10423 54 1PY -0.00270 0.05760 -0.17513 0.07430 -0.11820 55 1PZ -0.00293 0.05002 0.04923 0.02344 -0.07162 56 18 H 1S 0.15466 0.19283 -0.06937 0.12474 -0.16430 57 19 H 1S 0.16779 0.13580 -0.17390 0.08563 -0.13451 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56410 -0.54223 1 1 C 1S -0.03861 -0.03062 -0.19099 -0.01698 -0.01867 2 1PX 0.30360 0.01601 0.14042 -0.04012 -0.10138 3 1PY 0.00762 0.30612 -0.03164 0.03911 0.03064 4 1PZ 0.20127 -0.07345 0.09187 0.05559 -0.04730 5 2 C 1S -0.00555 0.08365 0.17287 0.01084 0.01847 6 1PX -0.00721 -0.23843 -0.00781 -0.08595 0.04005 7 1PY -0.27423 0.02789 0.20123 0.05542 0.01579 8 1PZ 0.07672 -0.16293 -0.07570 0.05898 0.05473 9 3 C 1S -0.09190 -0.02703 -0.21226 -0.01081 0.06880 10 1PX -0.11646 0.17192 -0.10946 -0.11267 -0.09379 11 1PY -0.15455 -0.16602 -0.14004 0.01966 -0.13602 12 1PZ -0.02317 0.17005 -0.05925 0.21462 0.02849 13 4 C 1S -0.10236 -0.02698 0.20190 0.05859 0.02356 14 1PX -0.15140 0.08168 0.16004 -0.10872 -0.12610 15 1PY 0.05272 0.27297 -0.03027 0.07567 0.08708 16 1PZ -0.09880 -0.01190 0.05992 0.20843 -0.02677 17 5 C 1S -0.00622 0.07846 -0.18115 -0.00657 -0.00801 18 1PX -0.11178 -0.19914 -0.05141 -0.07876 0.04881 19 1PY 0.22487 -0.20049 0.18749 0.05283 -0.05404 20 1PZ -0.12766 -0.07264 -0.10217 0.08095 0.08927 21 6 C 1S -0.03725 -0.02565 0.18477 0.01427 -0.02110 22 1PX 0.25915 0.12187 -0.10278 -0.04040 -0.13827 23 1PY 0.22774 -0.24830 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0.00314 -0.04403 -0.01648 0.29465 0.30338 44 1PY -0.02292 -0.05170 0.05081 0.00580 0.20714 45 1PZ 0.04024 0.00127 0.03778 -0.26847 0.35885 46 14 C 1S 0.06814 -0.05982 -0.02748 0.04064 -0.01658 47 1PX 0.25318 0.06633 -0.26017 -0.09829 0.07596 48 1PY 0.02643 0.32440 0.11956 0.11919 -0.06319 49 1PZ 0.14569 -0.02010 -0.21397 0.22737 0.09512 50 15 H 1S 0.18854 0.14149 -0.11889 0.11854 0.02539 51 16 H 1S 0.07793 -0.21223 -0.17338 -0.02489 0.06884 52 17 C 1S 0.06470 -0.05334 0.01705 0.04893 -0.03258 53 1PX 0.22173 0.17265 0.20518 -0.07226 0.13492 54 1PY 0.15023 -0.20812 0.29067 0.13078 -0.00034 55 1PZ 0.09524 0.21573 -0.00980 0.19779 0.06721 56 18 H 1S 0.19354 0.16450 0.10399 0.08801 0.09186 57 19 H 1S 0.07233 -0.22062 0.18059 0.03613 -0.04283 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 1 1 C 1S -0.03619 -0.03057 0.01378 0.05908 0.02612 2 1PX -0.20456 -0.23916 0.18040 -0.03960 -0.03044 3 1PY -0.11159 -0.06665 -0.04200 0.00135 -0.28764 4 1PZ -0.09228 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-0.37233 0.03600 -0.27012 -0.14068 0.12738 45 1PZ 0.02246 0.05634 0.17379 0.10494 0.08062 46 14 C 1S -0.06368 0.02049 -0.01738 0.02973 -0.02586 47 1PX 0.20494 0.13071 -0.18682 -0.00453 -0.06035 48 1PY 0.00254 0.02102 -0.13457 0.43039 0.38986 49 1PZ 0.02511 0.09366 -0.20406 -0.08193 0.05961 50 15 H 1S 0.07334 0.09712 -0.20754 0.17882 0.18926 51 16 H 1S 0.00472 0.02796 0.00600 -0.28425 -0.27243 52 17 C 1S -0.02748 -0.02139 0.01517 -0.03231 -0.04341 53 1PX 0.13821 -0.11000 -0.10601 -0.15913 0.01858 54 1PY 0.10649 -0.08604 -0.26442 0.25762 -0.12940 55 1PZ 0.09384 -0.08801 0.07917 -0.37954 0.16323 56 18 H 1S 0.12416 -0.11242 -0.01199 -0.27507 0.09296 57 19 H 1S 0.01224 -0.01760 -0.18799 0.29793 -0.17252 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 1 1 C 1S 0.00550 0.02910 0.00092 0.01795 0.00650 2 1PX -0.19359 -0.25694 -0.15977 0.03885 0.02854 3 1PY 0.20722 -0.10012 0.07028 -0.25496 -0.03225 4 1PZ 0.22898 -0.15149 0.08845 0.17813 0.08665 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.852581 Mulliken charges: 1 1 C -0.209071 2 C -0.079261 3 C -0.141937 4 C 0.191587 5 C -0.243025 6 C -0.058286 7 H 0.153604 8 H 0.143516 9 H 0.161788 10 H 0.142546 11 S 1.191522 12 O -0.645440 13 O -0.621906 14 C -0.529657 15 H 0.173320 16 H 0.173597 17 C -0.101444 18 H 0.151129 19 H 0.147419 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055467 2 C 0.064255 3 C -0.141937 4 C 0.191587 5 C -0.081238 6 C 0.084260 11 S 1.191522 12 O -0.645440 13 O -0.621906 14 C -0.182739 17 C 0.197103 APT charges: 1 1 C -0.388901 2 C 0.002320 3 C -0.389379 4 C 0.421875 5 C -0.377325 6 C 0.092237 7 H 0.194633 8 H 0.161266 9 H 0.181025 10 H 0.172865 11 S 1.084095 12 O -0.518835 13 O -0.584893 14 C -0.820348 15 H 0.186399 16 H 0.226163 17 C 0.035499 18 H 0.133625 19 H 0.187668 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.194268 2 C 0.163586 3 C -0.389379 4 C 0.421875 5 C -0.196300 6 C 0.265103 11 S 1.084095 12 O -0.518835 13 O -0.584893 14 C -0.407787 17 C 0.356792 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4337 Y= 1.3983 Z= 2.4959 Tot= 2.8936 N-N= 3.410627474207D+02 E-N=-6.107056223677D+02 KE=-3.438854021261D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166871 -0.910248 2 O -1.097433 -1.073325 3 O -1.081541 -0.901486 4 O -1.015898 -1.014806 5 O -0.989759 -1.004414 6 O -0.902932 -0.910536 7 O -0.846329 -0.860957 8 O -0.773033 -0.778208 9 O -0.746400 -0.663250 10 O -0.713353 -0.678518 11 O -0.633007 -0.623529 12 O -0.610607 -0.581182 13 O -0.591269 -0.608800 14 O -0.564099 -0.457043 15 O -0.542229 -0.411877 16 O -0.534584 -0.438516 17 O -0.527145 -0.524051 18 O -0.517154 -0.439474 19 O -0.510287 -0.510837 20 O -0.496223 -0.483940 21 O -0.478659 -0.444134 22 O -0.454124 -0.442662 23 O -0.439608 -0.332777 24 O -0.433490 -0.429654 25 O -0.424429 -0.287680 26 O -0.399855 -0.381526 27 O -0.378269 -0.372091 28 O -0.341873 -0.293119 29 O -0.310615 -0.335634 30 V -0.035468 -0.293170 31 V -0.008135 -0.172484 32 V 0.022673 -0.138749 33 V 0.031837 -0.272293 34 V 0.045126 -0.197312 35 V 0.093212 -0.224245 36 V 0.104193 -0.046697 37 V 0.140927 -0.216698 38 V 0.143112 -0.210919 39 V 0.158662 -0.229720 40 V 0.169285 -0.198196 41 V 0.181685 -0.213878 42 V 0.187310 -0.207656 43 V 0.193702 -0.211953 44 V 0.206813 -0.223413 45 V 0.208164 -0.236801 46 V 0.212828 -0.253337 47 V 0.214349 -0.248250 48 V 0.214704 -0.242327 49 V 0.223193 -0.221079 50 V 0.224978 -0.220820 51 V 0.226760 -0.233535 52 V 0.233132 -0.242243 53 V 0.284570 -0.064573 54 V 0.294008 -0.120917 55 V 0.300049 -0.096022 56 V 0.305200 -0.103162 57 V 0.335977 -0.038827 Total kinetic energy from orbitals=-3.438854021261D+01 Exact polarizability: 132.280 0.505 127.162 18.897 -2.744 59.990 Approx polarizability: 99.488 5.258 124.275 19.020 1.582 50.907 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 --- -333.7998 -1.2928 -0.7517 -0.0153 0.4609 1.0034 Low frequencies --- 1.7586 63.4753 84.1414 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2532555 16.0753346 44.7176179 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 -- -333.7998 63.4753 84.1414 Red. masses -- 7.0657 7.4423 5.2910 Frc consts -- 0.4639 0.0177 0.0221 IR Inten -- 32.7419 1.6158 0.0350 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 2 6 -0.05 0.01 -0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 3 6 -0.03 0.07 0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 4 6 0.00 0.00 0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 5 6 -0.01 -0.02 -0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 6 6 0.01 -0.02 -0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 7 1 0.00 -0.04 -0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 8 1 -0.05 0.00 -0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 9 1 0.00 -0.02 -0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 10 1 0.00 -0.01 -0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 11 16 0.09 -0.01 -0.13 0.10 0.02 0.04 0.08 0.02 0.00 12 8 0.30 -0.10 -0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 13 8 0.03 -0.05 -0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 14 6 -0.22 0.01 0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 15 1 0.03 0.04 -0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 16 1 -0.15 0.02 0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 17 6 -0.32 0.17 0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 18 1 0.05 0.00 -0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 19 1 -0.44 0.26 0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 4 5 6 A A A Frequencies -- 115.1610 176.8035 224.0547 Red. masses -- 6.5552 8.9269 4.8681 Frc consts -- 0.0512 0.1644 0.1440 IR Inten -- 2.6462 1.3620 19.2418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.02 0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 2 6 -0.16 -0.01 0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 3 6 -0.03 0.01 -0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 4 6 0.03 0.02 -0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 5 6 0.10 -0.03 -0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 6 6 -0.02 -0.04 0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 7 1 -0.32 -0.01 0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 8 1 -0.25 0.00 0.11 -0.24 0.07 0.18 0.00 0.03 0.17 9 1 0.25 -0.06 -0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 10 1 0.01 -0.08 0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 11 16 0.08 -0.07 0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 12 8 0.28 -0.01 0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 13 8 -0.21 0.10 -0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 14 6 0.02 0.08 -0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 15 1 -0.08 0.12 -0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 16 1 0.02 0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 17 6 -0.04 0.03 -0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 18 1 -0.02 0.08 -0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 19 1 -0.06 0.00 -0.23 -0.01 0.03 -0.21 0.27 -0.22 -0.34 7 8 9 A A A Frequencies -- 242.7275 295.1697 304.7409 Red. masses -- 3.9090 14.1828 9.0895 Frc consts -- 0.1357 0.7280 0.4973 IR Inten -- 0.1957 60.2160 71.0564 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.13 0.02 0.04 -0.03 -0.07 0.04 0.02 2 6 -0.14 0.04 0.16 0.05 0.01 -0.05 -0.01 0.01 -0.07 3 6 -0.10 0.02 0.11 -0.01 -0.01 0.04 -0.06 -0.02 -0.03 4 6 -0.09 0.02 0.09 0.04 -0.04 -0.02 -0.04 0.02 0.04 5 6 -0.15 0.05 0.16 0.02 0.00 -0.04 0.01 0.01 -0.05 6 6 0.03 -0.03 -0.12 -0.04 0.06 0.06 -0.01 0.03 -0.02 7 1 0.14 -0.07 -0.27 0.07 0.02 -0.11 -0.12 0.04 0.09 8 1 -0.27 0.09 0.36 0.15 -0.01 -0.15 0.04 0.00 -0.11 9 1 -0.28 0.10 0.37 0.02 -0.03 -0.10 0.06 -0.02 -0.14 10 1 0.12 -0.07 -0.25 -0.12 0.09 0.15 0.03 0.01 -0.07 11 16 0.12 0.01 -0.01 0.21 -0.09 0.32 0.31 -0.01 -0.18 12 8 0.08 0.01 -0.03 -0.27 -0.22 -0.48 -0.34 -0.09 0.25 13 8 -0.06 0.01 0.03 -0.15 0.34 -0.22 -0.12 -0.06 0.02 14 6 0.04 -0.04 -0.13 0.03 -0.01 0.03 -0.08 0.18 0.16 15 1 0.07 -0.08 -0.11 -0.10 0.00 0.15 -0.05 0.33 -0.09 16 1 0.05 -0.07 -0.24 0.01 0.00 0.07 -0.02 0.27 0.36 17 6 0.02 -0.04 -0.09 -0.09 0.02 0.09 0.04 -0.09 0.04 18 1 0.07 -0.01 -0.14 0.09 -0.07 -0.09 -0.18 -0.11 0.26 19 1 0.04 -0.09 -0.18 -0.20 0.09 0.21 0.22 -0.11 -0.02 10 11 12 A A A Frequencies -- 348.8090 420.3142 434.7571 Red. masses -- 2.7520 2.6373 2.5785 Frc consts -- 0.1973 0.2745 0.2872 IR Inten -- 15.3061 2.7088 9.3434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 -0.08 0.08 0.10 2 6 -0.05 0.01 -0.01 -0.03 -0.02 -0.09 0.06 -0.01 -0.05 3 6 -0.05 -0.01 -0.03 0.01 0.13 -0.09 0.09 -0.11 -0.12 4 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 0.03 -0.07 0.03 5 6 -0.03 -0.03 0.01 0.03 0.06 0.06 -0.10 0.02 0.13 6 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 0.09 0.01 -0.15 7 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 -0.29 0.19 0.41 8 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 0.07 0.03 0.02 9 1 -0.03 -0.01 0.04 0.12 0.10 0.12 -0.26 0.04 0.27 10 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 0.26 -0.05 -0.46 11 16 -0.03 -0.01 0.02 0.02 0.00 0.01 -0.01 0.00 0.01 12 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 -0.01 -0.01 -0.01 13 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 14 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 0.08 0.02 -0.02 15 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 0.09 0.11 -0.14 16 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 0.11 0.07 0.12 17 6 0.10 -0.17 0.16 0.11 0.02 0.09 -0.10 0.02 0.02 18 1 0.04 -0.44 0.24 0.01 -0.21 0.20 -0.11 0.07 0.03 19 1 0.29 -0.05 0.34 0.32 0.10 0.21 -0.21 0.04 0.08 13 14 15 A A A Frequencies -- 448.0786 490.1129 558.0273 Red. masses -- 2.8210 4.8932 6.7869 Frc consts -- 0.3337 0.6925 1.2452 IR Inten -- 6.1098 0.6703 1.6892 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 0.22 0.12 0.12 2 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 -0.02 0.34 -0.11 3 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 -0.15 -0.04 -0.07 4 6 -0.12 0.03 0.21 0.16 0.04 0.11 -0.14 -0.07 -0.05 5 6 0.02 -0.01 -0.06 0.13 0.16 0.02 0.11 -0.30 0.15 6 6 0.00 0.01 -0.03 0.11 0.18 0.05 0.24 0.08 0.14 7 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 0.17 -0.14 0.13 8 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 -0.01 0.31 -0.13 9 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 0.13 -0.30 0.09 10 1 0.13 -0.04 -0.23 0.16 0.07 0.18 0.10 0.23 0.00 11 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 12 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 0.01 13 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 14 6 0.06 0.03 -0.07 0.13 -0.12 0.13 -0.14 -0.03 -0.10 15 1 0.04 0.01 -0.02 0.27 -0.30 0.23 -0.14 -0.03 -0.10 16 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 -0.11 -0.03 -0.13 17 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 -0.12 -0.10 -0.07 18 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 -0.13 -0.12 -0.07 19 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 -0.07 -0.11 -0.10 16 17 18 A A A Frequencies -- 702.9801 711.1138 747.8437 Red. masses -- 1.1937 2.2579 1.1283 Frc consts -- 0.3476 0.6727 0.3718 IR Inten -- 23.6357 0.2158 5.8775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 0.01 0.00 -0.01 2 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 0.01 -0.01 -0.01 3 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 0.03 -0.02 -0.04 4 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 -0.03 0.01 0.05 5 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 -0.01 6 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 -0.01 7 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 -0.06 0.03 0.10 8 1 0.17 -0.08 -0.27 -0.13 0.06 0.21 -0.06 0.03 0.11 9 1 0.01 0.00 0.00 0.32 -0.15 -0.53 -0.05 0.02 0.07 10 1 0.10 -0.04 -0.13 0.04 -0.02 -0.08 -0.06 0.03 0.09 11 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 12 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 -0.01 -0.01 0.01 13 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 14 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 -0.01 0.05 0.03 15 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 -0.35 -0.04 0.49 16 1 -0.06 0.02 0.11 -0.10 0.02 0.10 0.35 -0.08 -0.59 17 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 18 1 0.46 -0.23 -0.45 0.09 -0.11 -0.08 0.12 -0.07 -0.12 19 1 -0.36 0.21 0.41 -0.17 0.17 0.29 -0.15 0.09 0.18 19 20 21 A A A Frequencies -- 812.6044 821.9272 853.9920 Red. masses -- 1.2639 5.8110 2.9227 Frc consts -- 0.4917 2.3130 1.2558 IR Inten -- 41.4762 3.1854 32.7431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 0.28 -0.04 0.20 -0.06 0.01 -0.03 2 6 -0.04 0.02 0.05 0.02 0.23 -0.06 -0.10 0.08 -0.08 3 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 0.01 0.14 -0.01 4 6 0.03 -0.01 -0.05 0.10 0.05 0.06 0.06 -0.10 0.07 5 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 -0.05 -0.16 0.00 6 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 -0.03 -0.03 -0.01 7 1 0.33 -0.13 -0.48 0.26 0.07 0.19 -0.06 -0.13 -0.06 8 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 -0.15 0.03 -0.18 9 1 0.13 -0.05 -0.20 0.01 0.23 0.01 -0.17 -0.18 0.00 10 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 -0.10 0.05 -0.08 11 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.03 -0.01 12 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.13 0.02 13 8 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 0.08 0.05 14 6 0.00 0.00 0.03 0.14 0.00 0.09 0.10 -0.07 0.07 15 1 -0.20 0.00 0.24 0.30 -0.15 0.12 0.11 0.12 -0.17 16 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 0.55 0.02 -0.03 17 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 0.07 0.13 -0.01 18 1 -0.16 0.05 0.15 -0.12 -0.29 -0.03 0.12 -0.15 -0.03 19 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 0.52 0.14 -0.02 22 23 24 A A A Frequencies -- 894.0552 898.2515 948.7237 Red. masses -- 2.8875 1.9697 1.5131 Frc consts -- 1.3599 0.9364 0.8024 IR Inten -- 59.7683 43.6114 4.0240 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 0.05 -0.02 0.00 2 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 0.03 -0.04 0.08 3 6 -0.04 0.06 0.05 0.03 0.00 -0.05 -0.02 0.01 0.00 4 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 -0.02 -0.02 0.00 5 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 0.01 0.08 0.02 6 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 0.04 0.02 -0.02 7 1 -0.26 0.00 0.33 0.15 -0.08 -0.25 -0.04 0.12 0.15 8 1 -0.31 0.11 0.20 0.23 -0.10 -0.41 0.16 -0.09 -0.12 9 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 0.10 0.04 -0.11 10 1 0.02 -0.02 -0.17 -0.26 0.12 0.30 -0.03 0.02 0.17 11 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 12 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 0.01 0.00 13 8 -0.02 -0.13 -0.09 -0.01 -0.07 -0.05 0.00 0.00 0.00 14 6 0.07 -0.05 0.05 0.04 0.00 0.01 -0.04 -0.09 -0.02 15 1 -0.20 0.02 0.25 0.10 -0.07 0.04 -0.34 0.27 -0.13 16 1 0.03 0.02 0.30 -0.09 -0.01 0.10 0.28 0.07 0.16 17 6 0.05 0.06 0.00 0.01 0.05 -0.01 -0.07 0.04 -0.09 18 1 0.01 0.10 0.04 -0.10 0.00 0.11 -0.22 -0.48 0.12 19 1 -0.08 0.15 0.16 -0.01 0.13 0.15 0.32 0.21 0.22 25 26 27 A A A Frequencies -- 958.9966 962.0432 985.2749 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9200 2.9336 2.9934 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.06 -0.03 0.02 0.05 0.07 -0.03 -0.11 2 6 0.00 -0.03 0.08 0.10 -0.07 -0.06 -0.05 0.02 0.06 3 6 -0.02 0.00 0.00 -0.04 0.02 0.03 0.01 -0.01 -0.02 4 6 0.03 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 0.02 5 6 -0.05 -0.09 0.06 0.03 -0.05 -0.06 0.06 -0.01 -0.09 6 6 0.00 0.01 -0.02 -0.04 0.04 0.05 -0.08 0.03 0.13 7 1 -0.14 0.19 0.22 0.19 0.03 -0.25 -0.27 0.09 0.41 8 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 0.16 -0.07 -0.25 9 1 0.06 -0.16 -0.21 -0.22 0.03 0.27 -0.21 0.10 0.34 10 1 -0.13 0.11 -0.03 0.17 -0.03 -0.33 0.36 -0.16 -0.51 11 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 13 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 14 6 0.03 0.12 0.02 0.00 0.02 0.01 -0.01 -0.01 0.00 15 1 0.37 -0.34 0.22 0.13 -0.08 0.00 0.01 0.04 -0.08 16 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 0.07 0.01 -0.02 17 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 0.01 0.00 0.01 18 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 0.05 0.01 19 1 0.19 0.11 0.11 0.22 0.16 0.17 -0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1037.4615 1054.8192 1106.1952 Red. masses -- 1.3557 1.2912 1.7957 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2258 6.1911 5.2012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 0.11 -0.09 2 6 0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 0.06 -0.01 3 6 0.00 0.00 0.00 0.02 -0.01 -0.04 0.02 -0.02 0.02 4 6 0.03 -0.01 -0.04 0.00 0.00 0.01 0.01 0.04 0.00 5 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.03 -0.05 0.03 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.16 0.02 7 1 0.01 0.01 -0.01 0.01 0.04 0.01 -0.03 0.32 -0.11 8 1 0.02 -0.01 0.00 0.04 -0.02 -0.02 0.46 0.25 0.25 9 1 0.07 0.00 -0.07 0.00 0.00 -0.01 0.50 0.15 0.30 10 1 0.00 -0.01 0.04 0.00 0.00 0.00 0.07 -0.27 0.12 11 16 0.00 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 12 8 -0.02 0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 13 8 -0.01 -0.04 -0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 14 6 -0.09 0.01 0.08 0.01 0.01 -0.02 0.00 -0.02 0.00 15 1 0.46 0.05 -0.56 -0.05 -0.01 0.08 -0.05 0.03 0.00 16 1 0.39 -0.06 -0.52 -0.08 0.00 0.05 0.05 0.02 0.04 17 6 0.00 -0.02 0.00 -0.09 0.03 0.08 -0.01 0.01 -0.01 18 1 0.02 -0.01 -0.03 0.50 -0.29 -0.47 -0.02 -0.05 0.00 19 1 0.01 -0.03 -0.03 0.43 -0.23 -0.41 0.05 0.02 0.02 31 32 33 A A A Frequencies -- 1167.2169 1185.7444 1194.5107 Red. masses -- 1.3588 13.4950 1.0618 Frc consts -- 1.0907 11.1791 0.8926 IR Inten -- 6.2862 185.3892 2.8584 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 3 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 4 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 5 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 6 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.13 0.54 -0.06 0.07 0.31 -0.04 0.14 0.62 -0.08 8 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 9 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 10 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 11 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 12 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 13 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 14 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 15 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 16 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 17 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 18 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 19 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7762 1307.3401 1322.7503 Red. masses -- 1.3230 1.1621 1.1882 Frc consts -- 1.2628 1.1702 1.2249 IR Inten -- 1.4717 20.4025 25.6622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.05 -0.02 2 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 0.03 0.01 0.02 3 6 0.06 -0.05 0.06 0.03 -0.04 0.03 0.04 0.03 0.02 4 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 0.03 0.06 0.01 5 6 -0.01 0.03 -0.01 0.03 0.03 0.01 -0.01 -0.04 0.00 6 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 -0.01 -0.02 0.00 7 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 -0.07 -0.20 0.01 8 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 -0.20 -0.07 -0.11 9 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 -0.08 -0.06 -0.04 10 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 0.05 -0.10 0.06 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.03 -0.01 0.02 0.00 0.01 0.02 -0.01 0.01 15 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 -0.13 0.20 -0.10 16 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 -0.14 -0.08 -0.10 17 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 0.02 0.02 0.00 18 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 -0.12 -0.58 0.16 19 1 0.10 0.05 0.03 0.18 0.08 0.12 -0.47 -0.22 -0.32 37 38 39 A A A Frequencies -- 1359.2679 1382.5767 1446.7477 Red. masses -- 1.8928 1.9373 6.5342 Frc consts -- 2.0605 2.1819 8.0580 IR Inten -- 5.7063 10.9967 22.7681 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.00 -0.04 0.13 -0.06 0.06 -0.16 0.08 2 6 0.09 -0.04 0.07 0.05 0.03 0.03 -0.20 0.03 -0.15 3 6 -0.08 0.04 -0.07 0.06 -0.06 0.05 0.23 -0.24 0.22 4 6 0.04 0.09 0.01 0.04 0.09 0.00 0.11 0.36 -0.02 5 6 -0.08 -0.10 -0.02 0.05 0.02 0.03 -0.17 -0.18 -0.06 6 6 -0.04 0.06 -0.04 0.01 -0.13 0.04 0.00 0.18 -0.05 7 1 -0.08 -0.42 0.06 -0.09 -0.17 -0.01 0.15 0.39 -0.01 8 1 -0.13 -0.11 -0.05 -0.46 -0.17 -0.25 0.01 0.05 0.00 9 1 0.20 0.04 0.12 -0.42 -0.20 -0.22 0.05 -0.02 0.04 10 1 0.25 -0.31 0.25 -0.13 0.06 -0.10 0.26 -0.20 0.23 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.06 -0.03 0.04 -0.07 0.00 -0.05 -0.05 -0.03 -0.03 15 1 -0.15 0.24 -0.11 0.04 -0.16 0.09 -0.06 0.04 -0.02 16 1 -0.14 -0.11 -0.10 0.23 0.15 0.15 0.23 0.12 0.10 17 6 -0.04 -0.07 0.00 -0.06 -0.06 -0.02 -0.05 0.00 -0.03 18 1 0.06 0.42 -0.13 0.00 0.18 -0.07 -0.02 -0.11 0.01 19 1 0.24 0.08 0.20 0.26 0.08 0.18 0.22 0.05 0.11 40 41 42 A A A Frequencies -- 1575.1436 1650.0476 1661.8016 Red. masses -- 8.4122 9.6650 9.8385 Frc consts -- 12.2970 15.5040 16.0079 IR Inten -- 116.2165 76.2019 9.7809 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.02 0.04 0.02 0.02 0.21 0.40 0.03 2 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 -0.24 -0.29 -0.08 3 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 -0.15 -0.17 -0.03 4 6 0.34 -0.20 0.24 0.43 -0.03 0.24 -0.08 0.02 -0.04 5 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 -0.31 0.07 -0.22 6 6 0.09 -0.02 0.06 -0.14 0.04 -0.10 0.31 -0.18 0.25 7 1 0.07 0.08 0.01 0.00 -0.11 0.04 0.17 0.10 0.09 8 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 -0.03 -0.19 0.05 9 1 0.21 0.13 0.09 0.11 -0.01 0.06 -0.05 0.15 -0.07 10 1 0.08 -0.02 0.05 -0.01 -0.11 0.02 0.18 0.03 0.11 11 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 12 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 0.08 -0.01 0.05 15 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 0.05 0.04 0.02 16 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 -0.04 0.00 17 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 0.14 0.16 0.04 18 1 -0.21 0.06 0.01 0.18 -0.04 0.10 0.11 -0.02 0.07 19 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 -0.01 0.08 -0.06 43 44 45 A A A Frequencies -- 1735.5286 2708.0629 2717.0884 Red. masses -- 9.6085 1.0961 1.0949 Frc consts -- 17.0518 4.7360 4.7625 IR Inten -- 37.1835 39.7763 50.7819 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 -0.22 0.12 0.01 0.00 0.01 0.00 0.00 0.00 8 1 0.10 -0.13 0.10 -0.01 0.05 -0.02 0.00 -0.01 0.00 9 1 -0.04 -0.18 0.03 0.00 0.01 0.00 0.01 -0.06 0.02 10 1 0.02 -0.26 0.08 0.00 0.00 0.00 0.01 0.02 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 15 1 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.44 0.52 0.42 16 1 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 17 6 -0.01 -0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 18 1 -0.01 -0.01 0.02 0.56 0.06 0.56 0.01 0.00 0.01 19 1 0.01 -0.02 0.01 0.01 -0.53 0.29 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2758 2747.3639 2756.1463 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.8168 53.2498 80.6840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 2 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 6 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 7 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 8 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 9 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 10 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 15 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 16 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 19 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 49 50 51 A A A Frequencies -- 2761.7995 2765.5223 2775.8947 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7553 4.8363 4.7822 IR Inten -- 212.2760 203.1829 125.2646 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 2 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 6 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 7 1 0.23 -0.03 0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 8 1 0.01 -0.07 0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 9 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 10 1 0.14 0.16 0.05 0.21 0.23 0.07 0.08 0.09 0.03 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 15 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 16 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 17 6 -0.03 -0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 18 1 0.38 0.01 0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 19 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.762712226.067092619.96585 X 0.99948 0.01443 0.02897 Y -0.01346 0.99936 -0.03326 Z -0.02943 0.03285 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65761 0.81073 0.68884 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.7 (Joules/Mol) 82.82976 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.33 121.06 165.69 254.38 322.36 (Kelvin) 349.23 424.68 438.45 501.86 604.74 625.52 644.68 705.16 802.88 1011.43 1023.13 1075.98 1169.15 1182.57 1228.70 1286.34 1292.38 1365.00 1379.78 1384.16 1417.59 1492.67 1517.65 1591.57 1679.36 1706.02 1718.63 1831.24 1880.97 1903.14 1955.68 1989.22 2081.54 2266.28 2374.05 2390.96 2497.04 3896.29 3909.28 3948.40 3952.84 3965.47 3973.61 3978.96 3993.89 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.272 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.776 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.720578D-44 -44.142319 -101.641446 Total V=0 0.373461D+17 16.572245 38.159005 Vib (Bot) 0.933119D-58 -58.030063 -133.619158 Vib (Bot) 1 0.325192D+01 0.512140 1.179247 Vib (Bot) 2 0.244598D+01 0.388453 0.894446 Vib (Bot) 3 0.177649D+01 0.249562 0.574638 Vib (Bot) 4 0.113725D+01 0.055858 0.128617 Vib (Bot) 5 0.881325D+00 -0.054864 -0.126329 Vib (Bot) 6 0.806814D+00 -0.093227 -0.214662 Vib (Bot) 7 0.646037D+00 -0.189743 -0.436898 Vib (Bot) 8 0.622385D+00 -0.205941 -0.474196 Vib (Bot) 9 0.529350D+00 -0.276257 -0.636105 Vib (Bot) 10 0.417657D+00 -0.379180 -0.873094 Vib (Bot) 11 0.399281D+00 -0.398721 -0.918090 Vib (Bot) 12 0.383313D+00 -0.416446 -0.958903 Vib (Bot) 13 0.338268D+00 -0.470739 -1.083916 Vib (Bot) 14 0.279056D+00 -0.554309 -1.276343 Vib (V=0) 0.483617D+03 2.684501 6.181293 Vib (V=0) 1 0.379014D+01 0.578655 1.332403 Vib (V=0) 2 0.299656D+01 0.476623 1.097465 Vib (V=0) 3 0.234551D+01 0.370237 0.852503 Vib (V=0) 4 0.174232D+01 0.241127 0.555215 Vib (V=0) 5 0.151328D+01 0.179919 0.414279 Vib (V=0) 6 0.144918D+01 0.161123 0.371000 Vib (V=0) 7 0.131692D+01 0.119561 0.275298 Vib (V=0) 8 0.129835D+01 0.113392 0.261095 Vib (V=0) 9 0.122816D+01 0.089254 0.205514 Vib (V=0) 10 0.115149D+01 0.061260 0.141056 Vib (V=0) 11 0.113986D+01 0.056853 0.130909 Vib (V=0) 12 0.113002D+01 0.053087 0.122238 Vib (V=0) 13 0.110368D+01 0.042842 0.098647 Vib (V=0) 14 0.107260D+01 0.030438 0.070087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902049D+06 5.955230 13.712424 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000511 -0.000001745 -0.000000968 2 6 0.000003755 -0.000006096 0.000000461 3 6 -0.000014368 0.000007938 -0.000001228 4 6 0.000012723 0.000003407 0.000010905 5 6 0.000001816 -0.000000337 0.000000624 6 6 -0.000000385 0.000001760 -0.000000293 7 1 -0.000001841 0.000000659 0.000002937 8 1 0.000000772 -0.000000437 -0.000001194 9 1 0.000001884 -0.000000010 -0.000001181 10 1 0.000000553 -0.000000309 -0.000000732 11 16 -0.000008474 -0.000022790 0.000000241 12 8 0.000001061 0.000018692 0.000004505 13 8 0.000001044 -0.000000552 -0.000002294 14 6 -0.000002275 0.000003019 -0.000014555 15 1 -0.000003322 -0.000001655 0.000002587 16 1 -0.000000724 0.000000679 -0.000000034 17 6 0.000023315 -0.000010656 -0.000008362 18 1 -0.000007125 0.000004706 0.000012046 19 1 -0.000007897 0.000003727 -0.000003465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023315 RMS 0.000007128 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024876 RMS 0.000006445 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 --- -0.04140 0.00570 0.00721 0.00855 0.01086 Eigenvalues --- 0.01743 0.01939 0.02224 0.02275 0.02325 Eigenvalues --- 0.02654 0.02794 0.03035 0.03348 0.04422 Eigenvalues --- 0.04702 0.06346 0.07710 0.08081 0.09200 Eigenvalues --- 0.10040 0.10325 0.10876 0.10939 0.11149 Eigenvalues --- 0.11335 0.14456 0.14791 0.14965 0.16513 Eigenvalues --- 0.20292 0.25756 0.26242 0.26277 0.26510 Eigenvalues --- 0.27070 0.27437 0.27629 0.28034 0.28990 Eigenvalues --- 0.31705 0.40337 0.42210 0.44221 0.47925 Eigenvalues --- 0.50038 0.63860 0.64171 0.69275 0.71117 Eigenvalues --- 0.94147 Eigenvectors required to have negative eigenvalues: R15 D27 D29 D21 D18 1 0.75808 -0.31629 -0.25884 0.22524 0.18573 R13 A19 R9 D30 R6 1 -0.15565 0.13647 -0.13104 0.11361 0.10644 Angle between quadratic step and forces= 77.27 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018859 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75960 -0.00001 0.00000 0.00004 0.00004 2.75963 R7 2.58601 0.00000 0.00000 -0.00003 -0.00003 2.58598 R8 2.76009 0.00000 0.00000 0.00002 0.00002 2.76011 R9 2.59707 -0.00001 0.00000 -0.00006 -0.00006 2.59701 R10 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.74355 0.00002 0.00000 0.00000 0.00000 2.74355 R14 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 R15 3.97366 0.00000 0.00000 0.00047 0.00047 3.97413 R16 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R17 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R18 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R19 2.04708 0.00000 0.00000 0.00002 0.00002 2.04710 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A4 2.12375 0.00000 0.00000 0.00002 0.00002 2.12377 A5 2.11797 0.00000 0.00000 -0.00001 -0.00001 2.11796 A6 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A7 2.06089 0.00000 0.00000 -0.00003 -0.00003 2.06087 A8 2.10314 0.00002 0.00000 0.00003 0.00003 2.10318 A9 2.11245 -0.00002 0.00000 -0.00001 -0.00001 2.11244 A10 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A11 2.12202 0.00000 0.00000 0.00005 0.00005 2.12208 A12 2.10230 0.00000 0.00000 -0.00006 -0.00006 2.10224 A13 2.12231 0.00000 0.00000 0.00001 0.00001 2.12233 A14 2.04273 0.00000 0.00000 -0.00002 -0.00002 2.04271 A15 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A16 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A17 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12096 0.00000 0.00000 0.00001 0.00001 2.12096 A19 2.27715 0.00000 0.00000 0.00000 0.00000 2.27715 A20 2.11821 -0.00001 0.00000 -0.00003 -0.00003 2.11817 A21 2.14317 0.00000 0.00000 0.00002 0.00002 2.14319 A22 2.11784 0.00000 0.00000 0.00002 0.00002 2.11786 A23 1.96302 0.00000 0.00000 -0.00001 -0.00001 1.96300 A24 1.70427 -0.00002 0.00000 0.00001 0.00001 1.70428 A25 2.16415 -0.00001 0.00000 0.00001 0.00001 2.16416 A26 2.13300 0.00000 0.00000 -0.00007 -0.00007 2.13293 A27 1.36459 0.00001 0.00000 0.00001 0.00001 1.36460 A28 1.74809 0.00002 0.00000 0.00009 0.00009 1.74819 A29 1.97854 0.00000 0.00000 0.00005 0.00005 1.97860 D1 -0.02320 0.00000 0.00000 -0.00016 -0.00016 -0.02336 D2 3.12953 0.00000 0.00000 -0.00012 -0.00012 3.12942 D3 3.12609 0.00000 0.00000 -0.00017 -0.00017 3.12592 D4 -0.00436 0.00000 0.00000 -0.00013 -0.00013 -0.00449 D5 -0.00162 0.00000 0.00000 0.00007 0.00007 -0.00155 D6 -3.13806 0.00000 0.00000 0.00012 0.00012 -3.13795 D7 3.13258 0.00000 0.00000 0.00009 0.00009 3.13267 D8 -0.00386 0.00000 0.00000 0.00013 0.00013 -0.00373 D9 0.03400 0.00000 0.00000 0.00013 0.00013 0.03413 D10 3.05270 0.00000 0.00000 0.00014 0.00014 3.05284 D11 -3.11826 0.00000 0.00000 0.00009 0.00009 -3.11818 D12 -0.09957 0.00000 0.00000 0.00010 0.00010 -0.09946 D13 -0.02039 0.00000 0.00000 -0.00002 -0.00002 -0.02041 D14 2.99658 0.00000 0.00000 -0.00008 -0.00008 2.99649 D15 -3.03841 0.00000 0.00000 -0.00004 -0.00004 -3.03844 D16 -0.02144 0.00000 0.00000 -0.00010 -0.00010 -0.02154 D17 -1.97934 0.00000 0.00000 -0.00009 -0.00009 -1.97943 D18 2.89235 0.00000 0.00000 -0.00011 -0.00011 2.89224 D19 -0.10917 0.00000 0.00000 0.00000 0.00000 -0.10917 D20 1.03570 -0.00001 0.00000 -0.00008 -0.00008 1.03562 D21 -0.37581 -0.00001 0.00000 -0.00010 -0.00010 -0.37590 D22 2.90586 0.00000 0.00000 0.00002 0.00002 2.90588 D23 -0.00300 0.00000 0.00000 -0.00006 -0.00006 -0.00306 D24 3.14009 0.00000 0.00000 -0.00010 -0.00010 3.14000 D25 -3.02144 0.00000 0.00000 -0.00001 -0.00001 -3.02145 D26 0.12165 0.00000 0.00000 -0.00004 -0.00004 0.12161 D27 0.47127 0.00001 0.00000 -0.00008 -0.00008 0.47120 D28 -3.06051 0.00000 0.00000 -0.00001 -0.00001 -3.06052 D29 -2.79849 0.00000 0.00000 -0.00014 -0.00014 -2.79862 D30 -0.04709 0.00000 0.00000 -0.00007 -0.00007 -0.04716 D31 0.01468 0.00000 0.00000 0.00004 0.00004 0.01472 D32 -3.13226 0.00000 0.00000 -0.00001 -0.00001 -3.13227 D33 -3.12847 0.00000 0.00000 0.00007 0.00007 -3.12840 D34 0.00777 0.00000 0.00000 0.00003 0.00003 0.00780 D35 1.78199 0.00000 0.00000 -0.00044 -0.00044 1.78155 D36 -0.69784 0.00001 0.00000 0.00056 0.00056 -0.69728 D37 1.45327 0.00001 0.00000 0.00057 0.00057 1.45383 D38 -2.87570 0.00001 0.00000 0.00061 0.00061 -2.87509 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000851 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-8.711620D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3685 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0901 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4518 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4259 -DE/DX = 0.0 ! ! R15 R(12,17) 2.1028 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0837 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0827 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0845 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2222 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8863 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.8901 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6817 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3505 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.9649 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0804 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.5013 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.0342 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.574 -DE/DX = 0.0 ! ! A11 A(3,4,14) 121.5829 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.453 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.5997 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.0397 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3606 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8154 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.6621 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.5218 -DE/DX = 0.0 ! ! A19 A(12,11,13) 130.4712 -DE/DX = 0.0 ! ! A20 A(11,12,17) 121.3642 -DE/DX = 0.0 ! ! A21 A(4,14,15) 122.7946 -DE/DX = 0.0 ! ! A22 A(4,14,16) 121.3435 -DE/DX = 0.0 ! ! A23 A(15,14,16) 112.4725 -DE/DX = 0.0 ! ! A24 A(3,17,12) 97.6475 -DE/DX = 0.0 ! ! A25 A(3,17,18) 123.9964 -DE/DX = 0.0 ! ! A26 A(3,17,19) 122.2118 -DE/DX = 0.0 ! ! A27 A(12,17,18) 78.1852 -DE/DX = 0.0 ! ! A28 A(12,17,19) 100.1584 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.3622 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.3291 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.309 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.1119 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.25 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0929 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7978 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.4835 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2214 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.948 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 174.9067 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.6634 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -5.7047 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1685 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 171.6911 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -174.0879 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -1.2283 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) -113.4076 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) 165.7193 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) -6.2549 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) 59.341 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) -21.5321 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) 166.4937 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1718 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.9141 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) -173.116 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) 6.9699 -DE/DX = 0.0 ! ! D27 D(3,4,14,15) 27.0019 -DE/DX = 0.0 ! ! D28 D(3,4,14,16) -175.3545 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -160.3414 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) -2.6979 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.8413 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.4653 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.2483 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.445 -DE/DX = 0.0 ! ! D35 D(13,11,12,17) 102.1004 -DE/DX = 0.0 ! ! D36 D(11,12,17,3) -39.9833 -DE/DX = 0.0 ! ! D37 D(11,12,17,18) 83.266 -DE/DX = 0.0 ! ! 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(THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 18:07:10 2018.