Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8492. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo ts opt.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; ----------------- alt-da exo ts opt ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.99118 2.12111 0.95195 C 0.74554 0.82795 0.69096 C 1.43022 0.06954 -0.38942 C 2.36963 0.59454 -1.18907 H -0.80093 0.62391 2.22968 H 0.49356 2.67373 1.73533 C -0.22118 0.05644 1.5006 C 1.02478 -1.3519 -0.53213 H 2.85845 0.03969 -1.9769 C 0.51374 -2.04524 0.54134 C -0.13518 -1.31147 1.57853 H 1.34405 -1.86713 -1.43949 H 0.46213 -3.12916 0.54183 H -0.65763 -1.86339 2.36037 H 1.6991 2.71953 0.39786 H 2.71477 1.61624 -1.11394 S -1.62749 0.0433 -0.44417 O -0.76416 -0.80781 -1.2418 O -2.03409 1.39881 -0.57629 Add virtual bond connecting atoms O18 and C8 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3419 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0799 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.487 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4783 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3407 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.485 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0805 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.081 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0907 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.3728 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.3763 calculate D2E/DX2 analytically ! ! R13 R(8,12) 1.0912 calculate D2E/DX2 analytically ! ! R14 R(8,18) 2.0 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4266 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0852 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0903 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4512 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4213 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.3508 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 123.6559 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 112.9916 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.2654 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 121.0727 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 115.6486 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 123.7962 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 115.6137 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.5837 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 123.4211 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 123.5275 calculate D2E/DX2 analytically ! ! A12 A(9,4,16) 113.0513 calculate D2E/DX2 analytically ! ! A13 A(2,7,5) 116.242 calculate D2E/DX2 analytically ! ! A14 A(2,7,11) 120.6743 calculate D2E/DX2 analytically ! ! A15 A(5,7,11) 120.9141 calculate D2E/DX2 analytically ! ! A16 A(3,8,10) 120.5726 calculate D2E/DX2 analytically ! ! A17 A(3,8,12) 116.8714 calculate D2E/DX2 analytically ! ! A18 A(3,8,18) 91.0264 calculate D2E/DX2 analytically ! ! A19 A(10,8,12) 121.2879 calculate D2E/DX2 analytically ! ! A20 A(10,8,18) 94.6849 calculate D2E/DX2 analytically ! ! A21 A(12,8,18) 95.4571 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 118.4793 calculate D2E/DX2 analytically ! ! A23 A(8,10,13) 121.4137 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 119.4581 calculate D2E/DX2 analytically ! ! A25 A(7,11,10) 119.9812 calculate D2E/DX2 analytically ! ! A26 A(7,11,14) 121.002 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 118.6149 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 132.7207 calculate D2E/DX2 analytically ! ! A29 A(8,18,17) 119.7788 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 179.9018 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -1.4826 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 0.4067 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 179.0222 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 1.1211 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) -179.7972 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) -177.5635 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) 1.5182 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) 7.1357 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) -156.2747 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) -174.1484 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) 22.4412 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) -179.5616 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,16) 0.3098 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,9) 1.4003 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,16) -178.7283 calculate D2E/DX2 analytically ! ! D17 D(2,3,8,10) -25.526 calculate D2E/DX2 analytically ! ! D18 D(2,3,8,12) 167.1722 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,18) 70.5277 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,10) 153.5874 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,12) -13.7143 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,18) -110.3588 calculate D2E/DX2 analytically ! ! D23 D(2,7,11,10) -23.703 calculate D2E/DX2 analytically ! ! D24 D(2,7,11,14) 163.6743 calculate D2E/DX2 analytically ! ! D25 D(5,7,11,10) 173.664 calculate D2E/DX2 analytically ! ! D26 D(5,7,11,14) 1.0413 calculate D2E/DX2 analytically ! ! D27 D(3,8,10,11) 25.9437 calculate D2E/DX2 analytically ! ! D28 D(3,8,10,13) -163.3418 calculate D2E/DX2 analytically ! ! D29 D(12,8,10,11) -167.321 calculate D2E/DX2 analytically ! ! D30 D(12,8,10,13) 3.3935 calculate D2E/DX2 analytically ! ! D31 D(18,8,10,11) -68.0293 calculate D2E/DX2 analytically ! ! D32 D(18,8,10,13) 102.6852 calculate D2E/DX2 analytically ! ! D33 D(3,8,18,17) -57.937 calculate D2E/DX2 analytically ! ! D34 D(10,8,18,17) 62.8524 calculate D2E/DX2 analytically ! ! D35 D(12,8,18,17) -175.0555 calculate D2E/DX2 analytically ! ! D36 D(8,10,11,7) -0.9482 calculate D2E/DX2 analytically ! ! D37 D(8,10,11,14) 171.8494 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,7) -171.8487 calculate D2E/DX2 analytically ! ! D39 D(13,10,11,14) 0.9489 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,8) 109.3586 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991180 2.121105 0.951946 2 6 0 0.745543 0.827948 0.690958 3 6 0 1.430224 0.069540 -0.389416 4 6 0 2.369625 0.594535 -1.189068 5 1 0 -0.800928 0.623908 2.229683 6 1 0 0.493563 2.673733 1.735332 7 6 0 -0.221179 0.056439 1.500598 8 6 0 1.024783 -1.351895 -0.532125 9 1 0 2.858451 0.039687 -1.976899 10 6 0 0.513740 -2.045237 0.541343 11 6 0 -0.135183 -1.311474 1.578530 12 1 0 1.344049 -1.867129 -1.439494 13 1 0 0.462125 -3.129164 0.541834 14 1 0 -0.657633 -1.863392 2.360365 15 1 0 1.699104 2.719534 0.397859 16 1 0 2.714773 1.616241 -1.113939 17 16 0 -1.627491 0.043299 -0.444167 18 8 0 -0.764164 -0.807806 -1.241797 19 8 0 -2.034091 1.398808 -0.576286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341904 0.000000 3 C 2.490167 1.487003 0.000000 4 C 2.968917 2.495320 1.340723 0.000000 5 H 2.661928 2.191091 3.484974 4.662738 0.000000 6 H 1.080145 2.135681 3.489084 4.049048 2.474242 7 C 2.456355 1.478274 2.509872 3.773078 1.090731 8 C 3.776947 2.515079 1.485000 2.455354 3.855464 9 H 4.049338 3.493307 2.135609 1.080502 5.606041 10 C 4.213662 2.886401 2.485666 3.661561 3.420991 11 C 3.666592 2.478021 2.868887 4.191245 2.147771 12 H 4.663637 3.487187 2.204717 2.678490 4.926363 13 H 5.292770 3.970050 3.469315 4.527749 4.304612 14 H 4.536347 3.463977 3.956851 5.272966 2.494849 15 H 1.079947 2.138524 2.777511 2.735609 3.741308 16 H 2.737433 2.785126 2.137120 1.081043 4.952241 17 S 3.622685 2.745082 3.058318 4.103130 2.858284 18 O 4.058603 2.947957 2.512295 3.433653 3.755307 19 O 3.465468 3.107757 3.715286 4.518304 3.161427 6 7 8 9 10 6 H 0.000000 7 C 2.723267 0.000000 8 C 4.650724 2.769077 0.000000 9 H 5.129479 4.645147 2.717758 0.000000 10 C 4.867720 2.424318 1.376307 4.023198 0.000000 11 C 4.037547 1.372827 2.408738 4.840305 1.426628 12 H 5.605557 3.846322 1.091199 2.493625 2.155192 13 H 5.924444 3.396204 2.151431 4.704042 1.085155 14 H 4.722438 2.148358 3.385063 5.898849 2.171180 15 H 1.801183 3.463466 4.230380 3.763661 4.912099 16 H 3.764360 4.229492 3.464737 1.803016 4.581586 17 S 4.020979 2.399999 2.998143 4.740565 3.149299 18 O 4.750399 2.926172 2.000000 3.792355 2.518703 19 O 3.654866 3.066277 4.114004 5.267437 4.427413 11 12 13 14 15 11 C 0.000000 12 H 3.406662 0.000000 13 H 2.176123 2.509220 0.000000 14 H 1.090336 4.294843 2.482557 0.000000 15 H 4.583407 4.953727 5.979809 5.514422 0.000000 16 H 4.893174 3.757491 5.507711 5.962529 2.129407 17 S 2.855468 3.670213 3.924693 3.527250 4.351721 18 O 2.933180 2.367659 3.173929 3.755154 4.604160 19 O 3.949014 4.777374 5.289973 4.600055 4.077992 16 17 18 19 16 H 0.000000 17 S 4.666690 0.000000 18 O 4.242093 1.451181 0.000000 19 O 4.784146 1.421332 2.631495 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991181 -2.121105 0.951946 2 6 0 -0.745543 -0.827948 0.690958 3 6 0 -1.430224 -0.069540 -0.389416 4 6 0 -2.369625 -0.594534 -1.189068 5 1 0 0.800928 -0.623909 2.229683 6 1 0 -0.493564 -2.673733 1.735332 7 6 0 0.221179 -0.056439 1.500598 8 6 0 -1.024782 1.351895 -0.532125 9 1 0 -2.858451 -0.039686 -1.976899 10 6 0 -0.513739 2.045237 0.541343 11 6 0 0.135184 1.311474 1.578530 12 1 0 -1.344048 1.867129 -1.439494 13 1 0 -0.462123 3.129164 0.541834 14 1 0 0.657634 1.863392 2.360365 15 1 0 -1.699105 -2.719533 0.397859 16 1 0 -2.714774 -1.616240 -1.113939 17 16 0 1.627491 -0.043300 -0.444167 18 8 0 0.764164 0.807805 -1.241797 19 8 0 2.034090 -1.398809 -0.576286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2928737 1.0838558 0.9267088 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.873060499396 -4.008307014239 1.798917211822 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 -1.408872695221 -1.564594655113 1.305721367852 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 -2.702731601466 -0.131410631319 -0.735889613238 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 -4.477942685706 -1.123506569901 -2.247012894852 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 H5 Shell 5 S 6 bf 17 - 17 1.513534148061 -1.179016305532 4.213490211677 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 H6 Shell 6 S 6 bf 18 - 18 -0.932701140099 -5.052623028620 3.279302208159 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 0.417967815171 -0.106654792822 2.835719234082 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -1.936557888664 2.554711875053 -1.005570539936 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -5.401689460601 -0.074995371296 -3.735797723850 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.970825962055 3.864937918564 1.022989992481 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.255460138972 2.478326227006 2.982989371070 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.539882735575 3.528363312356 -2.720249451406 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -0.873286787067 5.913263050860 1.023917848012 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.242748046240 3.521299631790 4.460443402174 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -3.210843512655 -5.139173306812 0.751844528030 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -5.130178786514 -3.054250792337 -2.105039660215 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 3.075512364207 -0.081825037792 -0.839354008740 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 1.444061525380 1.526531087668 -2.346656264113 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 3.843873808506 -2.643366178806 -1.089022735690 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6778201429 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) = 0.825284566048E-02 A.U. after 22 cycles NFock= 21 Conv=0.31D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.13D-04 Max=4.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.79D-05 Max=9.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.22D-05 Max=2.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.10D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.48D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.35D-07 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.39D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.95D-09 Max=4.32D-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 -- -1.17231 -1.10820 -1.07890 -1.01404 -0.99033 Alpha occ. eigenvalues -- -0.90035 -0.84491 -0.77030 -0.74381 -0.71714 Alpha occ. eigenvalues -- -0.63218 -0.60627 -0.59837 -0.58320 -0.54457 Alpha occ. eigenvalues -- -0.53886 -0.52591 -0.52165 -0.50944 -0.48981 Alpha occ. eigenvalues -- -0.47348 -0.45280 -0.44180 -0.43359 -0.42676 Alpha occ. eigenvalues -- -0.40168 -0.37250 -0.34755 -0.31076 Alpha virt. eigenvalues -- -0.03035 -0.01359 0.02237 0.02984 0.04391 Alpha virt. eigenvalues -- 0.08690 0.10542 0.13661 0.13891 0.15280 Alpha virt. eigenvalues -- 0.16621 0.17840 0.19095 0.19713 0.20816 Alpha virt. eigenvalues -- 0.21253 0.21357 0.21600 0.22005 0.22406 Alpha virt. eigenvalues -- 0.22732 0.22810 0.23826 0.28574 0.29520 Alpha virt. eigenvalues -- 0.30001 0.30795 0.33645 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17231 -1.10820 -1.07890 -1.01404 -0.99033 1 1 C 1S 0.03616 -0.09649 -0.15281 -0.30183 -0.34637 2 1PX 0.01035 -0.00792 -0.01171 0.00809 -0.05065 3 1PY 0.02475 -0.06128 -0.07807 -0.08969 -0.10703 4 1PZ -0.00660 0.01366 0.01735 0.04909 -0.01293 5 2 C 1S 0.10431 -0.24379 -0.28343 -0.27862 -0.33883 6 1PX 0.02861 -0.00287 0.00561 0.10151 -0.08024 7 1PY 0.02664 -0.06628 -0.02990 0.12863 0.11819 8 1PZ -0.01121 0.01595 0.00629 0.07492 -0.14028 9 3 C 1S 0.07980 -0.26836 -0.27105 -0.33539 0.27527 10 1PX 0.03347 -0.04433 -0.01093 0.08739 -0.08959 11 1PY 0.00450 -0.03404 0.00021 0.14330 0.12588 12 1PZ 0.01581 -0.03339 -0.03508 0.04917 -0.14671 13 4 C 1S 0.02248 -0.11443 -0.14692 -0.36027 0.28183 14 1PX 0.01531 -0.04984 -0.05178 -0.08251 0.05627 15 1PY 0.00533 -0.02915 -0.02603 -0.01683 0.08475 16 1PZ 0.01042 -0.04186 -0.05054 -0.07983 0.02636 17 5 H 1S 0.03813 -0.06574 -0.07977 0.04697 -0.16326 18 6 H 1S 0.01265 -0.03004 -0.05180 -0.09897 -0.15107 19 7 C 1S 0.11408 -0.23845 -0.23234 0.16445 -0.34573 20 1PX 0.00006 0.05619 0.05673 0.03474 0.03788 21 1PY 0.00873 -0.06219 -0.02226 0.17826 0.05540 22 1PZ -0.04764 0.05173 0.03594 0.03111 0.00336 23 8 C 1S 0.06789 -0.27558 -0.20641 0.08547 0.38372 24 1PX 0.02288 -0.03888 0.01742 0.08039 -0.03463 25 1PY -0.02519 0.04514 0.03575 0.12232 -0.02116 26 1PZ 0.02224 -0.07229 -0.06429 0.10271 0.00245 27 9 H 1S 0.00627 -0.03856 -0.04870 -0.12555 0.13135 28 10 C 1S 0.06351 -0.25887 -0.19172 0.33756 0.19053 29 1PX 0.00929 -0.01003 0.00845 0.04768 -0.06432 30 1PY -0.03617 0.10364 0.07357 -0.06017 -0.01981 31 1PZ -0.00337 0.01694 -0.00085 0.04884 -0.11705 32 11 C 1S 0.08141 -0.26000 -0.20858 0.39134 -0.12302 33 1PX -0.00141 0.03349 0.03361 -0.01877 -0.03744 34 1PY -0.02968 0.04766 0.04769 0.00116 0.12337 35 1PZ -0.03115 0.07785 0.04550 -0.06129 -0.05209 36 12 H 1S 0.01609 -0.08594 -0.06491 0.01147 0.17545 37 13 H 1S 0.01479 -0.07422 -0.05530 0.12670 0.07659 38 14 H 1S 0.02143 -0.07632 -0.06320 0.15291 -0.05292 39 15 H 1S 0.01057 -0.03373 -0.05558 -0.13733 -0.10927 40 16 H 1S 0.00770 -0.03804 -0.05461 -0.15495 0.07903 41 17 S 1S 0.62015 0.06649 0.10126 0.00384 -0.01079 42 1PX -0.08711 0.18559 -0.14689 0.01905 0.02807 43 1PY -0.13023 -0.29245 0.26644 -0.01773 -0.02574 44 1PZ -0.13965 0.01832 -0.15584 0.04459 -0.03597 45 1D 0 -0.03934 -0.02388 0.01345 -0.00215 -0.00837 46 1D+1 0.02678 -0.01678 0.03804 -0.00768 0.00171 47 1D-1 -0.02310 0.02327 -0.04007 0.00722 0.00492 48 1D+2 -0.04952 -0.04245 0.02058 -0.00386 -0.00597 49 1D-2 -0.07201 -0.00679 -0.02082 0.00011 -0.00573 50 18 O 1S 0.39788 -0.34294 0.53467 -0.07518 0.01986 51 1PX 0.11781 -0.00894 0.13656 -0.02055 -0.05012 52 1PY -0.15884 0.03041 -0.10118 0.03013 0.01642 53 1PZ 0.12213 -0.09205 0.08107 0.01063 0.00277 54 19 O 1S 0.46551 0.46211 -0.31639 0.04366 0.08000 55 1PX -0.09590 -0.03250 0.01686 0.00097 0.00283 56 1PY 0.24721 0.15406 -0.07192 0.01099 0.01714 57 1PZ 0.00584 0.01686 -0.03340 0.00825 -0.00947 6 7 8 9 10 O O O O O Eigenvalues -- -0.90035 -0.84491 -0.77030 -0.74381 -0.71714 1 1 C 1S -0.32191 0.31951 0.18284 -0.02754 0.24359 2 1PX -0.01580 -0.05080 0.04938 0.02976 -0.07627 3 1PY -0.03458 -0.07827 -0.13418 0.00052 -0.20894 4 1PZ -0.00063 -0.01857 0.11077 0.01491 -0.00132 5 2 C 1S -0.14269 -0.13879 -0.22149 -0.01330 -0.20148 6 1PX 0.03267 -0.11199 0.15456 0.08396 -0.12496 7 1PY 0.16726 -0.25049 -0.13583 -0.00528 -0.07935 8 1PZ -0.02188 -0.00175 0.23014 0.04213 -0.11204 9 3 C 1S 0.12523 -0.15390 -0.23070 -0.09308 0.18755 10 1PX -0.14399 -0.16341 -0.11747 -0.04212 0.03481 11 1PY -0.10908 -0.15424 0.17767 -0.01489 0.18164 12 1PZ -0.11628 -0.09467 -0.21918 -0.02443 -0.05673 13 4 C 1S 0.37113 0.26651 0.17352 0.10513 -0.22882 14 1PX 0.01889 -0.05718 -0.11067 -0.06213 0.14468 15 1PY 0.01360 -0.07549 0.04038 -0.02757 0.13599 16 1PZ 0.01395 -0.02442 -0.14373 -0.05049 0.09232 17 5 H 1S 0.11589 -0.10298 0.24709 0.03952 -0.06796 18 6 H 1S -0.14214 0.14928 0.18631 0.00051 0.16053 19 7 C 1S 0.27067 -0.24196 0.27580 0.03899 -0.13587 20 1PX 0.05896 0.04544 0.12489 0.04763 0.10660 21 1PY 0.16379 0.11765 -0.05704 -0.10124 0.23445 22 1PZ 0.06871 0.06538 0.16195 -0.06573 0.08309 23 8 C 1S -0.32221 -0.18871 0.26093 0.01366 0.13877 24 1PX -0.05818 0.04713 -0.04184 -0.02109 -0.11643 25 1PY -0.13786 0.14330 0.12570 0.11017 -0.21383 26 1PZ -0.06920 0.06064 -0.15920 0.07167 -0.11047 27 9 H 1S 0.16384 0.12602 0.18458 0.08000 -0.14946 28 10 C 1S -0.26590 0.31020 -0.09930 0.11009 -0.23649 29 1PX 0.09516 0.10069 -0.08547 -0.04560 0.02543 30 1PY -0.02013 0.08879 0.00486 0.05065 -0.13082 31 1PZ 0.18979 0.16316 -0.19058 -0.07201 0.06733 32 11 C 1S 0.28897 0.27611 -0.06493 -0.13966 0.20706 33 1PX 0.08252 -0.01644 0.08361 -0.01297 0.10938 34 1PY -0.14173 0.24096 -0.19066 -0.00430 -0.01035 35 1PZ 0.10015 -0.01920 0.09325 -0.07920 0.13266 36 12 H 1S -0.13868 -0.07987 0.24255 0.00226 0.07666 37 13 H 1S -0.12853 0.19342 -0.04474 0.07843 -0.18743 38 14 H 1S 0.15107 0.18300 -0.02345 -0.10352 0.18303 39 15 H 1S -0.12586 0.20279 0.08436 -0.02507 0.20555 40 16 H 1S 0.15546 0.17996 0.08094 0.07352 -0.19893 41 17 S 1S 0.03680 -0.00721 -0.05497 0.48741 0.17087 42 1PX -0.00649 0.04259 0.00347 0.00100 0.01950 43 1PY 0.01826 0.02070 -0.00994 0.05148 0.01466 44 1PZ 0.02586 -0.05631 0.03638 0.06509 -0.00221 45 1D 0 0.00701 -0.00070 0.00015 0.00736 0.00065 46 1D+1 -0.00061 0.00680 -0.00343 -0.00363 0.00191 47 1D-1 -0.00225 -0.00520 0.00198 -0.00320 0.00527 48 1D+2 0.00247 -0.00900 -0.00225 0.00842 0.00403 49 1D-2 0.00156 -0.00746 -0.00028 0.00958 0.00000 50 18 O 1S -0.04032 0.03904 0.10977 -0.47506 -0.16344 51 1PX 0.05177 0.07240 -0.07563 0.18844 0.02743 52 1PY -0.03099 0.00520 0.06301 -0.14868 -0.07441 53 1PZ -0.00673 -0.02028 -0.02501 0.16706 0.05314 54 19 O 1S -0.04428 0.03249 0.06059 -0.47640 -0.15850 55 1PX 0.00058 0.01528 0.00785 -0.07367 -0.01819 56 1PY 0.00321 0.00431 -0.02576 0.23352 0.09921 57 1PZ 0.00604 -0.01605 0.01456 0.04195 0.00078 11 12 13 14 15 O O O O O Eigenvalues -- -0.63218 -0.60627 -0.59837 -0.58320 -0.54457 1 1 C 1S -0.09649 0.03546 -0.04261 -0.00425 0.00159 2 1PX 0.09217 0.22205 0.03958 -0.05372 0.00056 3 1PY 0.25467 -0.00542 0.30639 0.13390 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1.11204 30 1PY 1.08010 31 1PZ 1.01440 32 11 C 1S 1.10851 33 1PX 0.95394 34 1PY 0.98189 35 1PZ 0.98350 36 12 H 1S 0.85482 37 13 H 1S 0.83674 38 14 H 1S 0.86193 39 15 H 1S 0.84069 40 16 H 1S 0.84003 41 17 S 1S 1.88812 42 1PX 0.79454 43 1PY 0.79884 44 1PZ 0.86787 45 1D 0 0.06727 46 1D+1 0.03944 47 1D-1 0.09328 48 1D+2 0.11004 49 1D-2 0.17758 50 18 O 1S 1.88557 51 1PX 1.51864 52 1PY 1.55713 53 1PZ 1.64407 54 19 O 1S 1.87370 55 1PX 1.57229 56 1PY 1.47578 57 1PZ 1.68165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.351790 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.943342 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.002685 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.330029 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.834555 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839577 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.309877 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.927662 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842734 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.309894 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.027834 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854822 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.836737 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861926 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840694 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840034 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.836981 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.605408 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.603419 Mulliken charges: 1 1 C -0.351790 2 C 0.056658 3 C -0.002685 4 C -0.330029 5 H 0.165445 6 H 0.160423 7 C -0.309877 8 C 0.072338 9 H 0.157266 10 C -0.309894 11 C -0.027834 12 H 0.145178 13 H 0.163263 14 H 0.138074 15 H 0.159306 16 H 0.159966 17 S 1.163019 18 O -0.605408 19 O -0.603419 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032061 2 C 0.056658 3 C -0.002685 4 C -0.012797 7 C -0.144433 8 C 0.217517 10 C -0.146631 11 C 0.110239 17 S 1.163019 18 O -0.605408 19 O -0.603419 APT charges: 1 1 C -0.351790 2 C 0.056658 3 C -0.002685 4 C -0.330029 5 H 0.165445 6 H 0.160423 7 C -0.309877 8 C 0.072338 9 H 0.157266 10 C -0.309894 11 C -0.027834 12 H 0.145178 13 H 0.163263 14 H 0.138074 15 H 0.159306 16 H 0.159966 17 S 1.163019 18 O -0.605408 19 O -0.603419 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.032061 2 C 0.056658 3 C -0.002685 4 C -0.012797 7 C -0.144433 8 C 0.217517 10 C -0.146631 11 C 0.110239 17 S 1.163019 18 O -0.605408 19 O -0.603419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5284 Y= 0.9047 Z= 1.4648 Tot= 1.8009 N-N= 3.486778201429D+02 E-N=-6.256913422530D+02 KE=-3.454484064675D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172308 -0.922314 2 O -1.108197 -1.005918 3 O -1.078905 -0.963945 4 O -1.014040 -1.023840 5 O -0.990328 -1.005129 6 O -0.900351 -0.911587 7 O -0.844907 -0.861131 8 O -0.770303 -0.775514 9 O -0.743810 -0.631196 10 O -0.717142 -0.718990 11 O -0.632185 -0.629342 12 O -0.606273 -0.580939 13 O -0.598375 -0.610541 14 O -0.583198 -0.486058 15 O -0.544567 -0.395638 16 O -0.538856 -0.442731 17 O -0.525906 -0.515459 18 O -0.521646 -0.454611 19 O -0.509443 -0.530377 20 O -0.489812 -0.485258 21 O -0.473475 -0.391762 22 O -0.452804 -0.437735 23 O -0.441799 -0.379780 24 O -0.433593 -0.350143 25 O -0.426762 -0.388602 26 O -0.401683 -0.394120 27 O -0.372505 -0.362135 28 O -0.347550 -0.273149 29 O -0.310757 -0.344474 30 V -0.030353 -0.286187 31 V -0.013586 -0.170996 32 V 0.022373 -0.109075 33 V 0.029842 -0.272676 34 V 0.043911 -0.252170 35 V 0.086898 -0.226329 36 V 0.105424 -0.047469 37 V 0.136610 -0.221295 38 V 0.138914 -0.223626 39 V 0.152796 -0.240647 40 V 0.166215 -0.187113 41 V 0.178402 -0.210785 42 V 0.190951 -0.242687 43 V 0.197130 -0.216157 44 V 0.208161 -0.197850 45 V 0.212526 -0.245279 46 V 0.213573 -0.219370 47 V 0.216001 -0.230529 48 V 0.220053 -0.233104 49 V 0.224063 -0.241588 50 V 0.227323 -0.237688 51 V 0.228096 -0.240455 52 V 0.238263 -0.250368 53 V 0.285739 -0.064458 54 V 0.295203 -0.127067 55 V 0.300008 -0.103642 56 V 0.307949 -0.108214 57 V 0.336455 -0.047190 Total kinetic energy from orbitals=-3.454484064675D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.223 -17.433 121.874 22.943 -5.126 71.500 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 -0.000003984 0.000001730 -0.000007867 2 6 0.000006983 -0.000015685 -0.000004479 3 6 0.000004636 -0.000005457 0.000022331 4 6 0.000001372 -0.000004626 -0.000000239 5 1 -0.000009086 0.000023466 0.000028433 6 1 -0.000003017 0.000003264 0.000010392 7 6 0.003102979 0.000008762 0.004231997 8 6 0.008536858 -0.002585723 0.003463625 9 1 0.000004809 -0.000002176 -0.000000689 10 6 0.000011569 0.000012614 -0.000023615 11 6 0.000001787 -0.000022419 -0.000011473 12 1 -0.000016717 -0.000009281 -0.000030644 13 1 0.000001488 0.000026752 0.000002058 14 1 0.000008689 0.000006210 -0.000010074 15 1 -0.000001709 0.000001248 -0.000002942 16 1 0.000003032 0.000000300 0.000001175 17 16 -0.003106639 -0.000000248 -0.004275889 18 8 -0.008543848 0.002580615 -0.003394757 19 8 0.000000797 -0.000019347 0.000002655 ------------------------------------------------------------------- Cartesian Forces: Max 0.008543848 RMS 0.002044339 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014358861 RMS 0.002597296 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02711 0.00180 0.00763 0.01052 0.01184 Eigenvalues --- 0.01685 0.01826 0.01933 0.01985 0.02084 Eigenvalues --- 0.02367 0.02873 0.03643 0.04103 0.04442 Eigenvalues --- 0.04555 0.06643 0.07829 0.08052 0.08538 Eigenvalues --- 0.08595 0.10174 0.10457 0.10681 0.10803 Eigenvalues --- 0.10925 0.13749 0.14550 0.14870 0.15696 Eigenvalues --- 0.17946 0.19203 0.26020 0.26378 0.26847 Eigenvalues --- 0.26903 0.27272 0.27933 0.27994 0.28056 Eigenvalues --- 0.30311 0.36903 0.37416 0.39239 0.45761 Eigenvalues --- 0.50313 0.57417 0.60966 0.72687 0.75619 Eigenvalues --- 0.77258 Eigenvectors required to have negative eigenvalues: R14 D12 D23 D27 D24 1 -0.76776 0.21626 -0.21164 0.19734 -0.18305 D17 D10 D28 R18 D20 1 -0.17679 0.17626 0.16219 0.14418 -0.14327 RFO step: Lambda0=4.595681780D-03 Lambda=-1.49682250D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04755818 RMS(Int)= 0.00388401 Iteration 2 RMS(Cart)= 0.00524954 RMS(Int)= 0.00067031 Iteration 3 RMS(Cart)= 0.00000918 RMS(Int)= 0.00067028 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53583 0.00000 0.00000 -0.00122 -0.00122 2.53461 R2 2.04118 0.00001 0.00000 -0.00033 -0.00033 2.04085 R3 2.04080 0.00000 0.00000 -0.00086 -0.00086 2.03994 R4 2.81003 0.00097 0.00000 -0.00009 -0.00013 2.80990 R5 2.79353 0.00038 0.00000 0.00207 0.00205 2.79559 R6 2.53360 0.00000 0.00000 -0.00182 -0.00182 2.53178 R7 2.80624 0.00052 0.00000 0.00775 0.00773 2.81398 R8 2.04185 0.00000 0.00000 0.00023 0.00023 2.04208 R9 2.04288 0.00000 0.00000 0.00118 0.00118 2.04406 R10 2.06118 0.00004 0.00000 -0.00102 -0.00102 2.06016 R11 2.59427 -0.00011 0.00000 0.02898 0.02904 2.62330 R12 2.60084 0.00080 0.00000 0.03517 0.03515 2.63599 R13 2.06207 0.00002 0.00000 0.00059 0.00059 2.06266 R14 3.77945 0.01384 0.00000 -0.22946 -0.22946 3.54999 R15 2.69594 0.00069 0.00000 -0.03569 -0.03565 2.66029 R16 2.05065 -0.00003 0.00000 -0.00178 -0.00178 2.04886 R17 2.06044 -0.00001 0.00000 0.00045 0.00045 2.06088 R18 2.74234 -0.00051 0.00000 0.04124 0.04124 2.78358 R19 2.68593 -0.00002 0.00000 0.01013 0.01013 2.69606 A1 2.15288 0.00000 0.00000 -0.00119 -0.00119 2.15169 A2 2.15820 0.00000 0.00000 0.00069 0.00069 2.15890 A3 1.97208 0.00000 0.00000 0.00049 0.00049 1.97257 A4 2.15139 -0.00024 0.00000 0.00190 0.00258 2.15397 A5 2.11312 -0.00028 0.00000 0.00741 0.00810 2.12122 A6 2.01845 0.00050 0.00000 -0.00920 -0.01058 2.00787 A7 2.16065 -0.00043 0.00000 0.00706 0.00774 2.16840 A8 2.01784 0.00078 0.00000 -0.00905 -0.01043 2.00741 A9 2.10458 -0.00037 0.00000 0.00204 0.00273 2.10731 A10 2.15411 0.00000 0.00000 0.00194 0.00194 2.15604 A11 2.15596 0.00000 0.00000 -0.00246 -0.00246 2.15350 A12 1.97312 0.00000 0.00000 0.00053 0.00053 1.97364 A13 2.02881 0.00037 0.00000 0.00111 -0.00022 2.02859 A14 2.10616 -0.00068 0.00000 -0.02148 -0.02452 2.08164 A15 2.11035 0.00045 0.00000 -0.00780 -0.00895 2.10140 A16 2.10439 -0.00198 0.00000 -0.02502 -0.02800 2.07639 A17 2.03979 0.00099 0.00000 0.00842 0.00727 2.04706 A18 1.58871 0.00309 0.00000 0.06000 0.06067 1.64938 A19 2.11687 0.00059 0.00000 -0.00383 -0.00460 2.11227 A20 1.65256 0.00372 0.00000 0.03038 0.03123 1.68379 A21 1.66604 -0.00514 0.00000 0.00054 0.00019 1.66623 A22 2.06785 0.00135 0.00000 -0.01139 -0.01289 2.05496 A23 2.11907 -0.00085 0.00000 -0.00995 -0.00923 2.10984 A24 2.08494 -0.00029 0.00000 0.01932 0.01999 2.10493 A25 2.09407 0.00023 0.00000 -0.00542 -0.00683 2.08724 A26 2.11188 -0.00001 0.00000 -0.01022 -0.00954 2.10234 A27 2.07022 -0.00010 0.00000 0.01467 0.01536 2.08558 A28 2.31641 0.00001 0.00000 -0.03860 -0.03860 2.27781 A29 2.09053 0.01436 0.00000 0.01839 0.01839 2.10892 D1 3.13988 0.00051 0.00000 -0.00060 -0.00053 3.13935 D2 -0.02588 -0.00050 0.00000 0.00533 0.00526 -0.02062 D3 0.00710 0.00050 0.00000 0.00068 0.00075 0.00785 D4 3.12453 -0.00050 0.00000 0.00661 0.00654 3.13107 D5 0.01957 0.00108 0.00000 -0.01019 -0.01019 0.00938 D6 -3.13805 0.00007 0.00000 -0.00670 -0.00684 3.13829 D7 -3.09907 0.00204 0.00000 -0.01603 -0.01586 -3.11492 D8 0.02650 0.00103 0.00000 -0.01254 -0.01251 0.01399 D9 0.12454 0.00033 0.00000 -0.00027 -0.00028 0.12426 D10 -2.72751 -0.00026 0.00000 0.10581 0.10555 -2.62195 D11 -3.03946 -0.00061 0.00000 0.00536 0.00520 -3.03426 D12 0.39167 -0.00120 0.00000 0.11144 0.11104 0.50271 D13 -3.13394 -0.00053 0.00000 0.00055 0.00047 -3.13347 D14 0.00541 -0.00053 0.00000 0.00172 0.00165 0.00706 D15 0.02444 0.00052 0.00000 -0.00302 -0.00294 0.02150 D16 -3.11940 0.00053 0.00000 -0.00184 -0.00177 -3.12116 D17 -0.44551 -0.00020 0.00000 -0.09833 -0.09765 -0.54316 D18 2.91771 0.00170 0.00000 0.00276 0.00319 2.92090 D19 1.23094 0.00582 0.00000 -0.02923 -0.02956 1.20138 D20 2.68061 -0.00118 0.00000 -0.09491 -0.09437 2.58623 D21 -0.23936 0.00072 0.00000 0.00618 0.00647 -0.23289 D22 -1.92612 0.00483 0.00000 -0.02580 -0.02629 -1.95241 D23 -0.41370 0.00107 0.00000 -0.10277 -0.10236 -0.51606 D24 2.85666 -0.00001 0.00000 -0.09506 -0.09466 2.76200 D25 3.03101 0.00047 0.00000 0.00696 0.00667 3.03768 D26 0.01817 -0.00061 0.00000 0.01468 0.01437 0.03255 D27 0.45280 0.00015 0.00000 0.11497 0.11441 0.56721 D28 -2.85085 0.00156 0.00000 0.10241 0.10195 -2.74890 D29 -2.92030 -0.00181 0.00000 0.01076 0.01104 -2.90926 D30 0.05923 -0.00039 0.00000 -0.00180 -0.00142 0.05781 D31 -1.18734 -0.00545 0.00000 0.02981 0.03002 -1.15731 D32 1.79220 -0.00403 0.00000 0.01726 0.01756 1.80975 D33 -1.01119 0.00119 0.00000 0.05774 0.05757 -0.95362 D34 1.09698 -0.00022 0.00000 0.04106 0.04135 1.13833 D35 -3.05529 0.00019 0.00000 0.04224 0.04213 -3.01317 D36 -0.01655 -0.00071 0.00000 -0.01355 -0.01351 -0.03006 D37 2.99934 0.00035 0.00000 -0.02286 -0.02294 2.97640 D38 -2.99932 -0.00203 0.00000 0.00147 0.00169 -2.99764 D39 0.01656 -0.00098 0.00000 -0.00784 -0.00775 0.00881 D40 1.90867 0.00001 0.00000 -0.09244 -0.09244 1.81623 Item Value Threshold Converged? Maximum Force 0.014359 0.000450 NO RMS Force 0.002597 0.000300 NO Maximum Displacement 0.150080 0.001800 NO RMS Displacement 0.049230 0.001200 NO Predicted change in Energy= 1.861884D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001929 2.116088 0.977718 2 6 0 0.726753 0.837006 0.682426 3 6 0 1.405518 0.083383 -0.404910 4 6 0 2.362667 0.593196 -1.191621 5 1 0 -0.858862 0.623992 2.180114 6 1 0 0.506166 2.662063 1.766687 7 6 0 -0.275788 0.064484 1.448341 8 6 0 0.958060 -1.327559 -0.567438 9 1 0 2.843431 0.037072 -1.983670 10 6 0 0.526042 -2.032945 0.555753 11 6 0 -0.122163 -1.309391 1.574624 12 1 0 1.267814 -1.849421 -1.474695 13 1 0 0.538779 -3.116974 0.571041 14 1 0 -0.607847 -1.847330 2.389536 15 1 0 1.732560 2.709032 0.448668 16 1 0 2.732793 1.605348 -1.099069 17 16 0 -1.626240 0.027571 -0.425034 18 8 0 -0.750447 -0.868580 -1.199403 19 8 0 -1.954672 1.401644 -0.623812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341257 0.000000 3 C 2.491272 1.486933 0.000000 4 C 2.979403 2.499542 1.339760 0.000000 5 H 2.671076 2.191488 3.478797 4.663454 0.000000 6 H 1.079973 2.134271 3.489163 4.059359 2.487560 7 C 2.462342 1.479360 2.502337 3.769666 1.090192 8 C 3.774671 2.510181 1.489092 2.460047 3.828682 9 H 4.059958 3.496897 2.135936 1.080625 5.602549 10 C 4.197499 2.879748 2.484995 3.650086 3.408199 11 C 3.654283 2.474611 2.862200 4.176881 2.155763 12 H 4.670148 3.487522 2.213399 2.691693 4.898791 13 H 5.269234 3.960012 3.456299 4.494319 4.305502 14 H 4.504808 3.449789 3.948446 5.254028 2.492850 15 H 1.079490 2.137936 2.780213 2.750336 3.749768 16 H 2.751325 2.790747 2.135389 1.081670 4.961460 17 S 3.638254 2.723642 3.032339 4.101094 2.780537 18 O 4.088878 2.938099 2.487095 3.439234 3.696034 19 O 3.437560 3.035640 3.616159 4.428929 3.109268 6 7 8 9 10 6 H 0.000000 7 C 2.731339 0.000000 8 C 4.644290 2.742905 0.000000 9 H 5.139899 4.637778 2.724437 0.000000 10 C 4.848696 2.416371 1.394908 4.012971 0.000000 11 C 4.025435 1.388193 2.399092 4.823813 1.407764 12 H 5.607152 3.819670 1.091513 2.510076 2.169476 13 H 5.901516 3.399242 2.161928 4.667545 1.084211 14 H 4.686533 2.156651 3.386137 5.881090 2.164004 15 H 1.800950 3.467916 4.233957 3.780169 4.894231 16 H 3.779824 4.232625 3.469042 1.803954 4.565671 17 S 4.036254 2.309679 2.921517 4.733645 3.136875 18 O 4.779352 2.847184 1.878573 3.788303 2.462874 19 O 3.654978 2.983366 3.991959 5.170403 4.397922 11 12 13 14 15 11 C 0.000000 12 H 3.394410 0.000000 13 H 2.170571 2.514600 0.000000 14 H 1.090572 4.295391 2.496732 0.000000 15 H 4.566782 4.969387 5.948313 5.477674 0.000000 16 H 4.878023 3.771297 5.468389 5.937274 2.148040 17 S 2.836961 3.605611 3.945584 3.531881 4.385787 18 O 2.878243 2.260800 3.138766 3.722737 4.656261 19 O 3.942198 4.655947 5.297441 4.631419 4.056496 16 17 18 19 16 H 0.000000 17 S 4.684535 0.000000 18 O 4.273563 1.473006 0.000000 19 O 4.715898 1.426695 2.633511 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.148768 -2.051599 0.963222 2 6 0 -0.782871 -0.792839 0.679298 3 6 0 -1.409983 0.019175 -0.396961 4 6 0 -2.405031 -0.411790 -1.183793 5 1 0 0.820590 -0.710757 2.170873 6 1 0 -0.690432 -2.640179 1.744146 7 6 0 0.276407 -0.102943 1.447725 8 6 0 -0.862113 1.395588 -0.547697 9 1 0 -2.847686 0.185857 -1.967773 10 6 0 -0.375147 2.056179 0.580243 11 6 0 0.223364 1.277075 1.588500 12 1 0 -1.137201 1.947863 -1.448097 13 1 0 -0.309180 3.138065 0.606413 14 1 0 0.750357 1.769963 2.406233 15 1 0 -1.922791 -2.584546 0.432041 16 1 0 -2.847163 -1.395362 -1.099445 17 16 0 1.617724 -0.144642 -0.432102 18 8 0 0.805818 0.820562 -1.192980 19 8 0 1.844779 -1.536776 -0.646267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2969360 1.1081789 0.9409042 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.9949071686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999309 -0.007389 -0.002952 0.036313 Ang= -4.26 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) = 0.940946113803E-02 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000763 -0.000126559 -0.000117404 2 6 0.000704084 0.000454216 0.000116523 3 6 0.000867622 0.000744618 -0.000419457 4 6 -0.000125877 -0.000027408 0.000167254 5 1 0.000079256 0.000079138 0.000326162 6 1 0.000012592 -0.000015831 0.000004851 7 6 -0.002230146 0.003793347 -0.001872597 8 6 -0.001778557 0.002941887 -0.004021968 9 1 0.000002570 -0.000001556 0.000012563 10 6 -0.003064650 -0.001506726 0.004715923 11 6 0.000866368 -0.004980042 -0.001354960 12 1 0.000564727 -0.000331802 -0.000165663 13 1 0.000311343 -0.000044648 0.000285529 14 1 0.000346481 0.000007367 0.000136833 15 1 -0.000053260 0.000021804 -0.000045920 16 1 -0.000033647 0.000014564 -0.000024705 17 16 -0.001210990 0.001802479 0.004548753 18 8 0.004847618 -0.003465200 -0.002302782 19 8 -0.000106297 0.000640354 0.000011065 ------------------------------------------------------------------- Cartesian Forces: Max 0.004980042 RMS 0.001786730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007106561 RMS 0.001361820 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05228 0.00185 0.00855 0.01072 0.01262 Eigenvalues --- 0.01690 0.01826 0.01933 0.01984 0.02089 Eigenvalues --- 0.02366 0.02871 0.03648 0.04217 0.04442 Eigenvalues --- 0.04582 0.06636 0.07824 0.08082 0.08537 Eigenvalues --- 0.08595 0.10157 0.10431 0.10680 0.10799 Eigenvalues --- 0.10904 0.13719 0.14547 0.14869 0.15681 Eigenvalues --- 0.17942 0.19176 0.26019 0.26379 0.26847 Eigenvalues --- 0.26903 0.27270 0.27933 0.27989 0.28054 Eigenvalues --- 0.30205 0.36868 0.37385 0.39235 0.45754 Eigenvalues --- 0.50314 0.57360 0.60908 0.72689 0.75619 Eigenvalues --- 0.77257 Eigenvectors required to have negative eigenvalues: R14 D12 D23 D27 D24 1 -0.76110 0.20945 -0.20241 0.18106 -0.18094 R18 D10 D17 D28 R15 1 0.17752 0.16861 -0.15839 0.15657 -0.14056 RFO step: Lambda0=8.013348003D-04 Lambda=-4.76470445D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01742535 RMS(Int)= 0.00025992 Iteration 2 RMS(Cart)= 0.00035684 RMS(Int)= 0.00006462 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00006462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53461 -0.00016 0.00000 0.00024 0.00024 2.53485 R2 2.04085 -0.00001 0.00000 0.00014 0.00014 2.04099 R3 2.03994 0.00000 0.00000 0.00026 0.00026 2.04020 R4 2.80990 -0.00013 0.00000 0.00017 0.00017 2.81007 R5 2.79559 0.00070 0.00000 0.00003 0.00004 2.79563 R6 2.53178 -0.00021 0.00000 0.00042 0.00042 2.53220 R7 2.81398 0.00070 0.00000 -0.00283 -0.00284 2.81113 R8 2.04208 -0.00001 0.00000 -0.00003 -0.00003 2.04206 R9 2.04406 0.00000 0.00000 -0.00028 -0.00028 2.04378 R10 2.06016 0.00022 0.00000 0.00050 0.00050 2.06067 R11 2.62330 0.00426 0.00000 -0.00320 -0.00318 2.62012 R12 2.63599 0.00423 0.00000 -0.00543 -0.00544 2.63055 R13 2.06266 0.00046 0.00000 0.00057 0.00057 2.06323 R14 3.54999 -0.00422 0.00000 0.09052 0.09052 3.64051 R15 2.66029 -0.00218 0.00000 0.00588 0.00589 2.66617 R16 2.04886 0.00005 0.00000 0.00043 0.00043 2.04930 R17 2.06088 -0.00006 0.00000 -0.00033 -0.00033 2.06056 R18 2.78358 0.00467 0.00000 -0.00491 -0.00491 2.77867 R19 2.69606 0.00064 0.00000 -0.00110 -0.00110 2.69496 A1 2.15169 -0.00001 0.00000 0.00030 0.00030 2.15198 A2 2.15890 0.00001 0.00000 -0.00013 -0.00013 2.15877 A3 1.97257 0.00000 0.00000 -0.00017 -0.00017 1.97240 A4 2.15397 -0.00011 0.00000 -0.00143 -0.00136 2.15261 A5 2.12122 0.00010 0.00000 -0.00293 -0.00286 2.11836 A6 2.00787 0.00001 0.00000 0.00437 0.00422 2.01208 A7 2.16840 0.00004 0.00000 -0.00250 -0.00241 2.16598 A8 2.00741 -0.00025 0.00000 0.00314 0.00297 2.01038 A9 2.10731 0.00021 0.00000 -0.00066 -0.00058 2.10673 A10 2.15604 0.00000 0.00000 -0.00052 -0.00052 2.15552 A11 2.15350 0.00000 0.00000 0.00061 0.00061 2.15411 A12 1.97364 0.00000 0.00000 -0.00009 -0.00009 1.97355 A13 2.02859 -0.00012 0.00000 0.00056 0.00052 2.02910 A14 2.08164 0.00018 0.00000 0.00731 0.00707 2.08871 A15 2.10140 -0.00019 0.00000 0.00138 0.00134 2.10274 A16 2.07639 0.00088 0.00000 0.01127 0.01097 2.08736 A17 2.04706 -0.00063 0.00000 -0.00184 -0.00191 2.04515 A18 1.64938 -0.00065 0.00000 -0.01938 -0.01929 1.63009 A19 2.11227 -0.00009 0.00000 -0.00069 -0.00075 2.11152 A20 1.68379 -0.00195 0.00000 -0.01065 -0.01054 1.67326 A21 1.66623 0.00212 0.00000 0.00315 0.00311 1.66934 A22 2.05496 -0.00089 0.00000 0.00441 0.00421 2.05917 A23 2.10984 0.00066 0.00000 0.00202 0.00206 2.11190 A24 2.10493 0.00020 0.00000 -0.00403 -0.00399 2.10094 A25 2.08724 0.00001 0.00000 0.00274 0.00259 2.08983 A26 2.10234 0.00004 0.00000 0.00099 0.00105 2.10340 A27 2.08558 -0.00005 0.00000 -0.00266 -0.00260 2.08298 A28 2.27781 0.00015 0.00000 0.00440 0.00440 2.28221 A29 2.10892 -0.00711 0.00000 -0.01577 -0.01577 2.09315 D1 3.13935 -0.00023 0.00000 -0.00019 -0.00018 3.13917 D2 -0.02062 0.00025 0.00000 -0.00018 -0.00019 -0.02081 D3 0.00785 -0.00018 0.00000 0.00023 0.00024 0.00809 D4 3.13107 0.00030 0.00000 0.00024 0.00024 3.13130 D5 0.00938 -0.00042 0.00000 0.00152 0.00153 0.01091 D6 3.13829 -0.00007 0.00000 -0.00011 -0.00011 3.13818 D7 -3.11492 -0.00087 0.00000 0.00158 0.00160 -3.11333 D8 0.01399 -0.00052 0.00000 -0.00005 -0.00004 0.01395 D9 0.12426 -0.00032 0.00000 -0.00645 -0.00644 0.11782 D10 -2.62195 0.00007 0.00000 -0.03105 -0.03107 -2.65302 D11 -3.03426 0.00012 0.00000 -0.00649 -0.00649 -3.04075 D12 0.50271 0.00051 0.00000 -0.03109 -0.03112 0.47159 D13 -3.13347 0.00017 0.00000 -0.00042 -0.00042 -3.13389 D14 0.00706 0.00015 0.00000 -0.00171 -0.00172 0.00534 D15 0.02150 -0.00019 0.00000 0.00128 0.00128 0.02277 D16 -3.12116 -0.00022 0.00000 -0.00002 -0.00002 -3.12118 D17 -0.54316 0.00009 0.00000 0.03415 0.03423 -0.50893 D18 2.92090 -0.00042 0.00000 0.00562 0.00564 2.92654 D19 1.20138 -0.00238 0.00000 0.01267 0.01262 1.21400 D20 2.58623 0.00043 0.00000 0.03256 0.03263 2.61887 D21 -0.23289 -0.00008 0.00000 0.00403 0.00404 -0.22885 D22 -1.95241 -0.00205 0.00000 0.01108 0.01103 -1.94138 D23 -0.51606 -0.00028 0.00000 0.02873 0.02876 -0.48730 D24 2.76200 -0.00024 0.00000 0.01984 0.01985 2.78185 D25 3.03768 0.00010 0.00000 0.00320 0.00320 3.04088 D26 0.03255 0.00014 0.00000 -0.00570 -0.00571 0.02683 D27 0.56721 -0.00007 0.00000 -0.03902 -0.03910 0.52812 D28 -2.74890 -0.00026 0.00000 -0.02402 -0.02407 -2.77298 D29 -2.90926 0.00037 0.00000 -0.00949 -0.00950 -2.91876 D30 0.05781 0.00018 0.00000 0.00551 0.00553 0.06333 D31 -1.15731 0.00163 0.00000 -0.01264 -0.01262 -1.16993 D32 1.80975 0.00144 0.00000 0.00236 0.00241 1.81216 D33 -0.95362 -0.00097 0.00000 -0.03142 -0.03145 -0.98507 D34 1.13833 -0.00049 0.00000 -0.02502 -0.02498 1.11334 D35 -3.01317 -0.00053 0.00000 -0.02708 -0.02709 -3.04026 D36 -0.03006 0.00023 0.00000 0.00781 0.00779 -0.02226 D37 2.97640 0.00021 0.00000 0.01690 0.01688 2.99328 D38 -2.99764 0.00037 0.00000 -0.00777 -0.00776 -3.00540 D39 0.00881 0.00035 0.00000 0.00132 0.00133 0.01014 D40 1.81623 -0.00020 0.00000 0.03197 0.03197 1.84820 Item Value Threshold Converged? Maximum Force 0.007107 0.000450 NO RMS Force 0.001362 0.000300 NO Maximum Displacement 0.060391 0.001800 NO RMS Displacement 0.017420 0.001200 NO Predicted change in Energy= 1.670002D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000613 2.117930 0.968857 2 6 0 0.733125 0.834863 0.683379 3 6 0 1.414799 0.079747 -0.401221 4 6 0 2.367109 0.594397 -1.191029 5 1 0 -0.841712 0.626192 2.193835 6 1 0 0.503591 2.666467 1.755355 7 6 0 -0.262658 0.064441 1.460192 8 6 0 0.981034 -1.334634 -0.557086 9 1 0 2.851397 0.038660 -1.981181 10 6 0 0.517451 -2.037706 0.551300 11 6 0 -0.130527 -1.311179 1.572507 12 1 0 1.299771 -1.857272 -1.461139 13 1 0 0.516667 -3.122064 0.564666 14 1 0 -0.624429 -1.850652 2.381209 15 1 0 1.725616 2.712039 0.433133 16 1 0 2.728473 1.610054 -1.104149 17 16 0 -1.632535 0.026231 -0.425539 18 8 0 -0.759598 -0.847437 -1.223531 19 8 0 -1.981696 1.398601 -0.594302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341383 0.000000 3 C 2.490553 1.487023 0.000000 4 C 2.975495 2.498225 1.339983 0.000000 5 H 2.668336 2.192061 3.482062 4.664209 0.000000 6 H 1.080047 2.134617 3.488874 4.055533 2.482906 7 C 2.460505 1.479383 2.505784 3.771671 1.090458 8 C 3.774796 2.511359 1.487588 2.458504 3.838594 9 H 4.056043 3.495839 2.135831 1.080610 5.604909 10 C 4.204416 2.883680 2.489204 3.658539 3.411978 11 C 3.660964 2.478294 2.866759 4.184081 2.155282 12 H 4.668684 3.488214 2.211040 2.687535 4.910436 13 H 5.277795 3.964621 3.462827 4.507625 4.306834 14 H 4.514991 3.455079 3.953075 5.261981 2.493407 15 H 1.079627 2.138095 2.778798 2.744781 3.747265 16 H 2.746050 2.788833 2.135811 1.081523 4.958922 17 S 3.640469 2.734946 3.047901 4.111683 2.801156 18 O 4.086356 2.948671 2.502771 3.443289 3.722460 19 O 3.443119 3.052953 3.648676 4.462615 3.109644 6 7 8 9 10 6 H 0.000000 7 C 2.728515 0.000000 8 C 4.645873 2.752016 0.000000 9 H 5.136074 4.641234 2.722543 0.000000 10 C 4.855839 2.419437 1.392027 4.021450 0.000000 11 C 4.032022 1.386508 2.402349 4.831421 1.410879 12 H 5.607490 3.829927 1.091813 2.504504 2.166678 13 H 5.909738 3.400461 2.160757 4.682144 1.084441 14 H 4.697710 2.155628 3.387826 5.889084 2.165051 15 H 1.801025 3.466678 4.232079 3.774023 4.902418 16 H 3.773973 4.232214 3.467565 1.803767 4.575509 17 S 4.036109 2.331096 2.949577 4.746138 3.136318 18 O 4.776706 2.877645 1.926477 3.794534 2.489502 19 O 3.647605 2.992662 4.031096 5.208807 4.400722 11 12 13 14 15 11 C 0.000000 12 H 3.398085 0.000000 13 H 2.171154 2.513332 0.000000 14 H 1.090399 4.297236 2.493676 0.000000 15 H 4.574901 4.964696 5.959498 5.489613 0.000000 16 H 4.885895 3.767092 5.483610 5.946945 2.140871 17 S 2.834940 3.635722 3.938444 3.523749 4.384981 18 O 2.903208 2.305912 3.162346 3.744177 4.646578 19 O 3.932531 4.703206 5.293529 4.610151 4.065084 16 17 18 19 16 H 0.000000 17 S 4.689072 0.000000 18 O 4.268507 1.470410 0.000000 19 O 4.742399 1.426112 2.633275 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116182 -2.072911 0.949749 2 6 0 -0.777103 -0.803664 0.678923 3 6 0 -1.422084 0.004184 -0.390010 4 6 0 -2.408447 -0.443881 -1.178603 5 1 0 0.818436 -0.706747 2.178921 6 1 0 -0.645828 -2.659840 1.724852 7 6 0 0.267350 -0.102609 1.457519 8 6 0 -0.908448 1.393158 -0.530890 9 1 0 -2.865700 0.149551 -1.957369 10 6 0 -0.396699 2.053197 0.582753 11 6 0 0.215821 1.276693 1.588954 12 1 0 -1.203198 1.945541 -1.425347 13 1 0 -0.333121 3.135422 0.610332 14 1 0 0.746132 1.775738 2.400553 15 1 0 -1.878315 -2.616862 0.412289 16 1 0 -2.827269 -1.438076 -1.102069 17 16 0 1.622979 -0.117935 -0.438804 18 8 0 0.796062 0.815405 -1.218028 19 8 0 1.890934 -1.505752 -0.628431 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962719 1.0988873 0.9347797 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4424635401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.000478 -0.000735 -0.007541 Ang= -0.87 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) = 0.952920457951E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026880 0.000035102 -0.000010970 2 6 -0.000135791 -0.000077698 -0.000100184 3 6 -0.000340089 -0.000153118 0.000066245 4 6 0.000002808 0.000011551 -0.000066575 5 1 -0.000034221 0.000005022 -0.000051101 6 1 -0.000005499 0.000004402 -0.000003032 7 6 0.000468400 -0.000519834 0.000443784 8 6 0.000916588 -0.000481227 0.000735306 9 1 -0.000000101 0.000000669 -0.000007257 10 6 0.000333853 0.000235821 -0.000748637 11 6 -0.000111373 0.000582380 0.000275070 12 1 -0.000210216 0.000082636 0.000018303 13 1 -0.000107290 -0.000003224 -0.000076648 14 1 -0.000081715 -0.000032729 -0.000040957 15 1 0.000006883 -0.000001566 0.000008085 16 1 0.000008346 0.000000244 0.000005924 17 16 0.000199417 -0.000004407 -0.000621690 18 8 -0.000774882 0.000372818 0.000263457 19 8 -0.000108236 -0.000056843 -0.000089122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000916588 RMS 0.000295543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001496554 RMS 0.000251223 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06504 0.00183 0.00949 0.01078 0.01312 Eigenvalues --- 0.01690 0.01824 0.01931 0.01987 0.02121 Eigenvalues --- 0.02401 0.02885 0.03684 0.04206 0.04441 Eigenvalues --- 0.04581 0.06663 0.07840 0.08099 0.08538 Eigenvalues --- 0.08595 0.10175 0.10443 0.10681 0.10802 Eigenvalues --- 0.10912 0.13735 0.14580 0.14870 0.15695 Eigenvalues --- 0.17944 0.19265 0.26021 0.26385 0.26847 Eigenvalues --- 0.26903 0.27275 0.27933 0.27995 0.28059 Eigenvalues --- 0.30610 0.36896 0.37399 0.39243 0.45758 Eigenvalues --- 0.50315 0.57389 0.60949 0.72672 0.75619 Eigenvalues --- 0.77255 Eigenvectors required to have negative eigenvalues: R14 D12 D23 D27 R18 1 -0.75557 0.20749 -0.19851 0.18644 0.18236 D24 D10 D17 D28 R15 1 -0.17617 0.16942 -0.16221 0.15545 -0.14390 RFO step: Lambda0=2.727517874D-05 Lambda=-1.55700628D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00425317 RMS(Int)= 0.00001557 Iteration 2 RMS(Cart)= 0.00002659 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53485 0.00003 0.00000 -0.00002 -0.00002 2.53483 R2 2.04099 0.00000 0.00000 -0.00003 -0.00003 2.04097 R3 2.04020 0.00000 0.00000 -0.00005 -0.00005 2.04015 R4 2.81007 0.00004 0.00000 -0.00006 -0.00006 2.81001 R5 2.79563 -0.00004 0.00000 0.00007 0.00007 2.79570 R6 2.53220 0.00005 0.00000 -0.00002 -0.00002 2.53218 R7 2.81113 -0.00022 0.00000 0.00024 0.00024 2.81137 R8 2.04206 0.00000 0.00000 0.00003 0.00003 2.04208 R9 2.04378 0.00000 0.00000 0.00007 0.00007 2.04386 R10 2.06067 -0.00001 0.00000 -0.00005 -0.00005 2.06062 R11 2.62012 -0.00054 0.00000 0.00137 0.00137 2.62149 R12 2.63055 -0.00057 0.00000 0.00161 0.00161 2.63216 R13 2.06323 -0.00012 0.00000 -0.00015 -0.00015 2.06308 R14 3.64051 0.00085 0.00000 -0.01678 -0.01678 3.62373 R15 2.66617 0.00029 0.00000 -0.00165 -0.00165 2.66452 R16 2.04930 0.00000 0.00000 -0.00002 -0.00002 2.04927 R17 2.06056 0.00002 0.00000 0.00004 0.00004 2.06059 R18 2.77867 -0.00048 0.00000 0.00203 0.00203 2.78070 R19 2.69496 -0.00002 0.00000 0.00036 0.00036 2.69532 A1 2.15198 0.00000 0.00000 -0.00004 -0.00004 2.15194 A2 2.15877 0.00000 0.00000 0.00006 0.00006 2.15882 A3 1.97240 0.00000 0.00000 -0.00002 -0.00002 1.97238 A4 2.15261 0.00000 0.00000 0.00014 0.00014 2.15275 A5 2.11836 -0.00003 0.00000 0.00052 0.00052 2.11887 A6 2.01208 0.00003 0.00000 -0.00064 -0.00064 2.01144 A7 2.16598 0.00002 0.00000 0.00035 0.00035 2.16634 A8 2.01038 0.00001 0.00000 -0.00038 -0.00038 2.01000 A9 2.10673 -0.00003 0.00000 0.00005 0.00005 2.10678 A10 2.15552 0.00000 0.00000 0.00009 0.00009 2.15561 A11 2.15411 0.00000 0.00000 -0.00011 -0.00011 2.15400 A12 1.97355 0.00000 0.00000 0.00002 0.00002 1.97357 A13 2.02910 0.00001 0.00000 -0.00011 -0.00011 2.02899 A14 2.08871 0.00002 0.00000 -0.00084 -0.00085 2.08787 A15 2.10274 0.00003 0.00000 -0.00061 -0.00062 2.10213 A16 2.08736 -0.00008 0.00000 -0.00087 -0.00087 2.08649 A17 2.04515 0.00017 0.00000 0.00058 0.00058 2.04573 A18 1.63009 -0.00006 0.00000 0.00261 0.00261 1.63269 A19 2.11152 -0.00008 0.00000 -0.00023 -0.00023 2.11129 A20 1.67326 0.00042 0.00000 -0.00013 -0.00012 1.67313 A21 1.66934 -0.00041 0.00000 -0.00068 -0.00069 1.66865 A22 2.05917 0.00022 0.00000 -0.00049 -0.00049 2.05868 A23 2.11190 -0.00014 0.00000 -0.00071 -0.00071 2.11120 A24 2.10094 -0.00007 0.00000 0.00087 0.00087 2.10181 A25 2.08983 -0.00010 0.00000 -0.00052 -0.00052 2.08931 A26 2.10340 0.00006 0.00000 -0.00028 -0.00028 2.10312 A27 2.08298 0.00004 0.00000 0.00060 0.00060 2.08358 A28 2.28221 -0.00002 0.00000 -0.00107 -0.00107 2.28114 A29 2.09315 0.00150 0.00000 0.00259 0.00259 2.09574 D1 3.13917 0.00004 0.00000 -0.00028 -0.00028 3.13889 D2 -0.02081 -0.00005 0.00000 0.00082 0.00082 -0.01998 D3 0.00809 0.00004 0.00000 -0.00048 -0.00048 0.00761 D4 3.13130 -0.00005 0.00000 0.00063 0.00063 3.13193 D5 0.01091 0.00010 0.00000 -0.00199 -0.00199 0.00893 D6 3.13818 0.00004 0.00000 -0.00046 -0.00046 3.13773 D7 -3.11333 0.00018 0.00000 -0.00304 -0.00304 -3.11636 D8 0.01395 0.00012 0.00000 -0.00151 -0.00151 0.01244 D9 0.11782 0.00007 0.00000 -0.00035 -0.00035 0.11747 D10 -2.65302 -0.00009 0.00000 0.00421 0.00421 -2.64881 D11 -3.04075 -0.00002 0.00000 0.00067 0.00067 -3.04008 D12 0.47159 -0.00018 0.00000 0.00523 0.00523 0.47682 D13 -3.13389 -0.00003 0.00000 0.00043 0.00043 -3.13346 D14 0.00534 -0.00002 0.00000 0.00067 0.00067 0.00601 D15 0.02277 0.00004 0.00000 -0.00117 -0.00117 0.02160 D16 -3.12118 0.00004 0.00000 -0.00094 -0.00094 -3.12212 D17 -0.50893 0.00007 0.00000 -0.00285 -0.00285 -0.51178 D18 2.92654 0.00003 0.00000 -0.00093 -0.00093 2.92561 D19 1.21400 0.00051 0.00000 -0.00160 -0.00160 1.21240 D20 2.61887 0.00001 0.00000 -0.00138 -0.00137 2.61749 D21 -0.22885 -0.00002 0.00000 0.00055 0.00055 -0.22830 D22 -1.94138 0.00045 0.00000 -0.00013 -0.00013 -1.94151 D23 -0.48730 0.00012 0.00000 -0.00455 -0.00455 -0.49184 D24 2.78185 0.00015 0.00000 -0.00284 -0.00284 2.77901 D25 3.04088 -0.00004 0.00000 0.00010 0.00010 3.04098 D26 0.02683 -0.00001 0.00000 0.00181 0.00181 0.02865 D27 0.52812 -0.00011 0.00000 0.00384 0.00384 0.53196 D28 -2.77298 -0.00006 0.00000 0.00162 0.00162 -2.77136 D29 -2.91876 -0.00003 0.00000 0.00197 0.00197 -2.91678 D30 0.06333 0.00002 0.00000 -0.00025 -0.00025 0.06309 D31 -1.16993 -0.00027 0.00000 0.00104 0.00104 -1.16890 D32 1.81216 -0.00022 0.00000 -0.00119 -0.00119 1.81097 D33 -0.98507 0.00033 0.00000 0.00979 0.00979 -0.97528 D34 1.11334 0.00030 0.00000 0.00929 0.00929 1.12264 D35 -3.04026 0.00022 0.00000 0.00891 0.00891 -3.03135 D36 -0.02226 0.00003 0.00000 -0.00013 -0.00013 -0.02239 D37 2.99328 0.00000 0.00000 -0.00188 -0.00188 2.99140 D38 -3.00540 -0.00001 0.00000 0.00223 0.00223 -3.00317 D39 0.01014 -0.00004 0.00000 0.00047 0.00047 0.01062 D40 1.84820 0.00031 0.00000 -0.00300 -0.00300 1.84521 Item Value Threshold Converged? Maximum Force 0.001497 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.022151 0.001800 NO RMS Displacement 0.004256 0.001200 NO Predicted change in Energy= 5.858327D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000678 2.117291 0.971028 2 6 0 0.732382 0.834695 0.684229 3 6 0 1.413293 0.080184 -0.401228 4 6 0 2.364268 0.595195 -1.192392 5 1 0 -0.843827 0.624971 2.193025 6 1 0 0.503925 2.665313 1.758036 7 6 0 -0.264610 0.063804 1.459100 8 6 0 0.978564 -1.333981 -0.557558 9 1 0 2.847591 0.039763 -1.983369 10 6 0 0.518293 -2.037841 0.552780 11 6 0 -0.129448 -1.312082 1.573473 12 1 0 1.295415 -1.856573 -1.462206 13 1 0 0.518737 -3.122195 0.565464 14 1 0 -0.622546 -1.851225 2.382913 15 1 0 1.726212 2.711453 0.436135 16 1 0 2.725562 1.610936 -1.105704 17 16 0 -1.627819 0.029814 -0.425169 18 8 0 -0.756403 -0.852493 -1.217277 19 8 0 -1.973777 1.401651 -0.606024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341375 0.000000 3 C 2.490611 1.486992 0.000000 4 C 2.975994 2.498424 1.339975 0.000000 5 H 2.668799 2.192004 3.481599 4.664098 0.000000 6 H 1.080033 2.134576 3.488877 4.056019 2.483675 7 C 2.460889 1.479422 2.505284 3.771444 1.090434 8 C 3.774698 2.511135 1.487713 2.458641 3.837227 9 H 4.056559 3.496013 2.135887 1.080625 5.604578 10 C 4.203897 2.883501 2.489415 3.658706 3.411209 11 C 3.660700 2.478338 2.866688 4.184058 2.155541 12 H 4.668950 3.488139 2.211469 2.688200 4.908679 13 H 5.277212 3.964433 3.462652 4.507221 4.306599 14 H 4.514132 3.454782 3.953027 5.262019 2.493305 15 H 1.079602 2.138100 2.778970 2.745499 3.747688 16 H 2.746715 2.789118 2.135776 1.081563 4.959262 17 S 3.635371 2.729313 3.041623 4.104272 2.797105 18 O 4.086028 2.945982 2.498680 3.440204 3.717620 19 O 3.441891 3.051146 3.641492 4.451161 3.116840 6 7 8 9 10 6 H 0.000000 7 C 2.729076 0.000000 8 C 4.645601 2.750672 0.000000 9 H 5.136574 4.640793 2.722751 0.000000 10 C 4.855152 2.418939 1.392881 4.021706 0.000000 11 C 4.031736 1.387232 2.401971 4.831291 1.410003 12 H 5.607483 3.828258 1.091735 2.505385 2.167243 13 H 5.909120 3.400414 2.161094 4.681676 1.084429 14 H 4.696650 2.156127 3.387841 5.889151 2.164654 15 H 1.800982 3.466969 4.232250 3.774840 4.901884 16 H 3.774704 4.232372 3.467709 1.803821 4.575607 17 S 4.031943 2.325933 2.944605 4.738922 3.136459 18 O 4.776595 2.871316 1.917595 3.791014 2.482539 19 O 3.650291 2.995968 4.025215 5.195903 4.402652 11 12 13 14 15 11 C 0.000000 12 H 3.397360 0.000000 13 H 2.170884 2.513260 0.000000 14 H 1.090419 4.296923 2.494196 0.000000 15 H 4.574478 4.965496 5.958706 5.488592 0.000000 16 H 4.886012 3.767763 5.483194 5.947003 2.141753 17 S 2.835555 3.630316 3.940079 3.526217 4.379790 18 O 2.896995 2.297416 3.155265 3.738550 4.647457 19 O 3.939049 4.694325 5.296244 4.619608 4.060985 16 17 18 19 16 H 0.000000 17 S 4.681347 0.000000 18 O 4.266733 1.471484 0.000000 19 O 4.730462 1.426301 2.633780 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116539 -2.067501 0.959899 2 6 0 -0.775938 -0.800042 0.682722 3 6 0 -1.419012 0.002975 -0.390947 4 6 0 -2.403641 -0.448385 -1.179815 5 1 0 0.819878 -0.696558 2.181903 6 1 0 -0.647282 -2.650867 1.738329 7 6 0 0.269419 -0.095771 1.457267 8 6 0 -0.903729 1.390866 -0.537684 9 1 0 -2.859086 0.141636 -1.962244 10 6 0 -0.395826 2.056287 0.575585 11 6 0 0.215375 1.284511 1.584994 12 1 0 -1.195662 1.939489 -1.435277 13 1 0 -0.333041 3.138664 0.598031 14 1 0 0.744442 1.786421 2.395665 15 1 0 -1.879008 -2.613397 0.424942 16 1 0 -2.822881 -1.442161 -1.099661 17 16 0 1.619644 -0.123411 -0.436431 18 8 0 0.795799 0.815501 -1.214242 19 8 0 1.883912 -1.511287 -0.632123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2951085 1.1017932 0.9366108 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5537093022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001765 0.000030 0.000444 Ang= 0.21 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) = 0.953568033628E-02 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003555 0.000003819 -0.000004454 2 6 0.000023538 0.000007292 0.000002587 3 6 -0.000013815 -0.000016003 0.000019183 4 6 -0.000002402 0.000002447 -0.000002960 5 1 -0.000001942 -0.000001733 0.000001354 6 1 0.000001268 -0.000000054 0.000000123 7 6 -0.000000791 0.000086093 -0.000033885 8 6 0.000000212 -0.000009295 -0.000041141 9 1 0.000000418 -0.000000353 -0.000000597 10 6 0.000006403 0.000009066 0.000046499 11 6 -0.000002383 -0.000049386 -0.000005655 12 1 -0.000007153 0.000004522 0.000004444 13 1 -0.000009313 -0.000003483 -0.000004362 14 1 -0.000005933 -0.000002422 -0.000003845 15 1 -0.000000972 0.000000667 -0.000000290 16 1 0.000000034 0.000001161 -0.000000210 17 16 -0.000106099 -0.000037416 0.000017299 18 8 0.000077867 0.000010303 -0.000035092 19 8 0.000044617 -0.000005224 0.000041001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106099 RMS 0.000026798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115385 RMS 0.000028501 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06694 0.00174 0.01003 0.01086 0.01341 Eigenvalues --- 0.01686 0.01816 0.01928 0.01986 0.02133 Eigenvalues --- 0.02397 0.02889 0.03951 0.04281 0.04453 Eigenvalues --- 0.04578 0.06683 0.07846 0.08124 0.08538 Eigenvalues --- 0.08595 0.10189 0.10442 0.10682 0.10803 Eigenvalues --- 0.10911 0.13739 0.14603 0.14871 0.15708 Eigenvalues --- 0.17944 0.19532 0.26024 0.26387 0.26847 Eigenvalues --- 0.26903 0.27277 0.27933 0.28001 0.28063 Eigenvalues --- 0.31009 0.36922 0.37402 0.39261 0.45769 Eigenvalues --- 0.50314 0.57395 0.61068 0.72654 0.75619 Eigenvalues --- 0.77254 Eigenvectors required to have negative eigenvalues: R14 D12 D23 D27 R18 1 -0.76025 0.20529 -0.19493 0.18773 0.18138 D24 D10 D17 D28 R15 1 -0.16709 0.16667 -0.16269 0.14628 -0.14145 RFO step: Lambda0=5.304622382D-08 Lambda=-7.33806529D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091808 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R2 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R3 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R4 2.81001 -0.00002 0.00000 -0.00004 -0.00004 2.80997 R5 2.79570 -0.00002 0.00000 -0.00004 -0.00004 2.79567 R6 2.53218 0.00000 0.00000 0.00002 0.00002 2.53220 R7 2.81137 0.00001 0.00000 -0.00004 -0.00004 2.81133 R8 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04208 R9 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R10 2.06062 0.00000 0.00000 0.00001 0.00001 2.06063 R11 2.62149 0.00007 0.00000 -0.00003 -0.00003 2.62146 R12 2.63216 0.00002 0.00000 -0.00008 -0.00008 2.63208 R13 2.06308 -0.00001 0.00000 -0.00004 -0.00004 2.06304 R14 3.62373 -0.00003 0.00000 0.00061 0.00061 3.62434 R15 2.66452 0.00001 0.00000 0.00010 0.00010 2.66462 R16 2.04927 0.00000 0.00000 0.00002 0.00002 2.04929 R17 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R18 2.78070 0.00004 0.00000 -0.00002 -0.00002 2.78068 R19 2.69532 -0.00002 0.00000 0.00001 0.00001 2.69533 A1 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A2 2.15882 0.00000 0.00000 0.00000 0.00000 2.15883 A3 1.97238 0.00000 0.00000 0.00001 0.00001 1.97239 A4 2.15275 0.00001 0.00000 0.00003 0.00003 2.15278 A5 2.11887 0.00001 0.00000 0.00000 0.00000 2.11887 A6 2.01144 -0.00002 0.00000 -0.00003 -0.00003 2.01142 A7 2.16634 -0.00002 0.00000 -0.00004 -0.00004 2.16630 A8 2.01000 0.00004 0.00000 0.00009 0.00009 2.01009 A9 2.10678 -0.00002 0.00000 -0.00004 -0.00004 2.10673 A10 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A11 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A12 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A13 2.02899 0.00000 0.00000 0.00001 0.00001 2.02901 A14 2.08787 0.00000 0.00000 0.00009 0.00009 2.08796 A15 2.10213 0.00000 0.00000 0.00004 0.00004 2.10217 A16 2.08649 0.00000 0.00000 -0.00005 -0.00005 2.08644 A17 2.04573 -0.00003 0.00000 0.00003 0.00003 2.04577 A18 1.63269 0.00003 0.00000 -0.00027 -0.00027 1.63242 A19 2.11129 0.00004 0.00000 0.00013 0.00013 2.11142 A20 1.67313 -0.00005 0.00000 0.00024 0.00024 1.67337 A21 1.66865 0.00002 0.00000 -0.00037 -0.00037 1.66828 A22 2.05868 -0.00003 0.00000 0.00001 0.00001 2.05869 A23 2.11120 0.00001 0.00000 -0.00001 -0.00001 2.11119 A24 2.10181 0.00001 0.00000 -0.00007 -0.00007 2.10174 A25 2.08931 0.00001 0.00000 0.00000 0.00000 2.08931 A26 2.10312 0.00000 0.00000 0.00003 0.00003 2.10315 A27 2.08358 -0.00001 0.00000 -0.00006 -0.00006 2.08352 A28 2.28114 0.00002 0.00000 -0.00002 -0.00002 2.28112 A29 2.09574 -0.00009 0.00000 0.00025 0.00025 2.09598 D1 3.13889 -0.00001 0.00000 -0.00009 -0.00009 3.13879 D2 -0.01998 0.00001 0.00000 0.00005 0.00005 -0.01994 D3 0.00761 -0.00001 0.00000 -0.00006 -0.00006 0.00755 D4 3.13193 0.00001 0.00000 0.00008 0.00008 3.13201 D5 0.00893 -0.00001 0.00000 0.00033 0.00033 0.00926 D6 3.13773 0.00000 0.00000 0.00046 0.00046 3.13819 D7 -3.11636 -0.00002 0.00000 0.00020 0.00020 -3.11616 D8 0.01244 -0.00002 0.00000 0.00033 0.00033 0.01277 D9 0.11747 -0.00001 0.00000 -0.00013 -0.00013 0.11734 D10 -2.64881 -0.00001 0.00000 -0.00054 -0.00054 -2.64935 D11 -3.04008 0.00001 0.00000 0.00000 0.00000 -3.04008 D12 0.47682 0.00001 0.00000 -0.00040 -0.00040 0.47642 D13 -3.13346 0.00000 0.00000 0.00007 0.00007 -3.13338 D14 0.00601 0.00000 0.00000 0.00010 0.00010 0.00611 D15 0.02160 0.00000 0.00000 -0.00007 -0.00007 0.02153 D16 -3.12212 0.00000 0.00000 -0.00004 -0.00004 -3.12216 D17 -0.51178 0.00000 0.00000 -0.00014 -0.00014 -0.51192 D18 2.92561 -0.00002 0.00000 -0.00058 -0.00058 2.92503 D19 1.21240 -0.00005 0.00000 -0.00002 -0.00002 1.21237 D20 2.61749 0.00001 0.00000 -0.00001 -0.00001 2.61748 D21 -0.22830 -0.00001 0.00000 -0.00045 -0.00045 -0.22875 D22 -1.94151 -0.00004 0.00000 0.00011 0.00011 -1.94140 D23 -0.49184 0.00000 0.00000 0.00028 0.00028 -0.49157 D24 2.77901 0.00000 0.00000 0.00049 0.00049 2.77950 D25 3.04098 0.00000 0.00000 -0.00014 -0.00014 3.04083 D26 0.02865 0.00000 0.00000 0.00007 0.00007 0.02871 D27 0.53196 0.00000 0.00000 -0.00001 -0.00001 0.53195 D28 -2.77136 -0.00001 0.00000 -0.00046 -0.00046 -2.77182 D29 -2.91678 0.00000 0.00000 0.00043 0.00043 -2.91635 D30 0.06309 -0.00001 0.00000 -0.00002 -0.00002 0.06307 D31 -1.16890 0.00000 0.00000 0.00017 0.00017 -1.16873 D32 1.81097 -0.00001 0.00000 -0.00028 -0.00028 1.81069 D33 -0.97528 -0.00009 0.00000 -0.00224 -0.00224 -0.97752 D34 1.12264 -0.00010 0.00000 -0.00230 -0.00230 1.12034 D35 -3.03135 -0.00007 0.00000 -0.00219 -0.00219 -3.03354 D36 -0.02239 -0.00002 0.00000 -0.00009 -0.00009 -0.02248 D37 2.99140 -0.00001 0.00000 -0.00029 -0.00029 2.99111 D38 -3.00317 -0.00001 0.00000 0.00036 0.00036 -3.00281 D39 0.01062 0.00000 0.00000 0.00016 0.00016 0.01077 D40 1.84521 -0.00012 0.00000 -0.00131 -0.00131 1.84389 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.006345 0.001800 NO RMS Displacement 0.000918 0.001200 YES Predicted change in Energy=-3.403801D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000563 2.117531 0.970517 2 6 0 0.732537 0.834808 0.684036 3 6 0 1.413648 0.080112 -0.401140 4 6 0 2.364853 0.595002 -1.192123 5 1 0 -0.843880 0.625253 2.192634 6 1 0 0.503573 2.665684 1.757286 7 6 0 -0.264488 0.063997 1.458906 8 6 0 0.978821 -1.333985 -0.557595 9 1 0 2.848308 0.039489 -1.982958 10 6 0 0.518282 -2.037757 0.552632 11 6 0 -0.129588 -1.311903 1.573247 12 1 0 1.295422 -1.856469 -1.462364 13 1 0 0.518216 -3.122122 0.565155 14 1 0 -0.623108 -1.851054 2.382430 15 1 0 1.726066 2.711676 0.435564 16 1 0 2.726230 1.610708 -1.105392 17 16 0 -1.628777 0.028515 -0.424983 18 8 0 -0.756055 -0.851729 -1.217927 19 8 0 -1.974133 1.400924 -0.602666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341376 0.000000 3 C 2.490614 1.486972 0.000000 4 C 2.975970 2.498387 1.339984 0.000000 5 H 2.668789 2.192002 3.481562 4.664061 0.000000 6 H 1.080035 2.134572 3.488871 4.055996 2.483650 7 C 2.460870 1.479403 2.505229 3.771387 1.090441 8 C 3.774728 2.511169 1.487691 2.458598 3.837266 9 H 4.056531 3.495981 2.135896 1.080622 5.604547 10 C 4.204003 2.883540 2.489323 3.658609 3.411263 11 C 3.660812 2.478371 2.866616 4.183993 2.155557 12 H 4.668890 3.488101 2.211453 2.688201 4.908622 13 H 5.277399 3.964513 3.462633 4.507228 4.306601 14 H 4.514363 3.454876 3.952978 5.261989 2.493363 15 H 1.079601 2.138100 2.778993 2.745491 3.747677 16 H 2.746670 2.789066 2.135782 1.081561 4.959212 17 S 3.636597 2.730537 3.042956 4.105910 2.797155 18 O 4.085524 2.945807 2.498616 3.440024 3.717677 19 O 3.440530 3.049942 3.641733 4.452389 3.113333 6 7 8 9 10 6 H 0.000000 7 C 2.729052 0.000000 8 C 4.645631 2.750717 0.000000 9 H 5.136547 4.640747 2.722697 0.000000 10 C 4.855282 2.418973 1.392836 4.021591 0.000000 11 C 4.031868 1.387217 2.401987 4.831224 1.410055 12 H 5.607409 3.828228 1.091711 2.505420 2.167261 13 H 5.909322 3.400407 2.161054 4.681666 1.084437 14 H 4.696928 2.156136 3.387814 5.889100 2.164669 15 H 1.800987 3.466950 4.232271 3.774819 4.901995 16 H 3.774666 4.232297 3.467671 1.803817 4.575519 17 S 4.032849 2.326281 2.945091 4.740432 3.136092 18 O 4.776060 2.871521 1.917916 3.790907 2.483037 19 O 3.648016 2.993383 4.025133 5.197562 4.401291 11 12 13 14 15 11 C 0.000000 12 H 3.397373 0.000000 13 H 2.170897 2.513316 0.000000 14 H 1.090423 4.296886 2.494138 0.000000 15 H 4.574600 4.965434 5.958934 5.488844 0.000000 16 H 4.885945 3.767752 5.483223 5.946996 2.141729 17 S 2.834997 3.630463 3.939095 3.525013 4.381194 18 O 2.897391 2.297348 3.155603 3.738837 4.646807 19 O 3.936543 4.694643 5.294672 4.616430 4.060476 16 17 18 19 16 H 0.000000 17 S 4.683201 0.000000 18 O 4.266447 1.471474 0.000000 19 O 4.731823 1.426305 2.633763 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117804 -2.068027 0.957504 2 6 0 -0.776465 -0.800416 0.681934 3 6 0 -1.419752 0.004703 -0.390004 4 6 0 -2.405607 -0.444635 -1.178512 5 1 0 0.820742 -0.700437 2.179867 6 1 0 -0.648302 -2.652922 1.734640 7 6 0 0.270154 -0.098155 1.456563 8 6 0 -0.903169 1.392211 -0.535564 9 1 0 -2.861192 0.146851 -1.959747 10 6 0 -0.393559 2.055698 0.578023 11 6 0 0.217773 1.282020 1.585967 12 1 0 -1.194999 1.942076 -1.432401 13 1 0 -0.329225 3.137969 0.601569 14 1 0 0.748327 1.782432 2.396597 15 1 0 -1.881149 -2.612536 0.422385 16 1 0 -2.825809 -1.438072 -1.099210 17 16 0 1.620133 -0.123356 -0.437771 18 8 0 0.795176 0.815305 -1.214686 19 8 0 1.882332 -1.511811 -0.632168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955064 1.1016258 0.9364403 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5562372680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000547 -0.000276 0.000404 Ang= -0.08 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) = 0.953543842934E-02 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002140 0.000000466 -0.000001740 2 6 -0.000002826 -0.000003862 -0.000003965 3 6 -0.000003524 0.000002441 -0.000006296 4 6 -0.000000297 0.000000370 0.000000540 5 1 0.000001774 0.000001326 0.000001799 6 1 -0.000000663 0.000000121 -0.000000218 7 6 -0.000001345 -0.000001954 0.000012693 8 6 0.000023908 0.000006511 0.000002468 9 1 -0.000000269 0.000000180 -0.000000153 10 6 -0.000020014 0.000000441 0.000009656 11 6 0.000005120 -0.000019489 -0.000006153 12 1 0.000003284 -0.000005059 0.000002574 13 1 0.000000959 -0.000000100 0.000002658 14 1 0.000001200 -0.000000763 0.000000788 15 1 -0.000000012 0.000000088 -0.000000137 16 1 -0.000000144 -0.000000017 -0.000000210 17 16 0.000028619 0.000022190 0.000033777 18 8 -0.000011650 -0.000009974 -0.000030478 19 8 -0.000021980 0.000007083 -0.000017604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033777 RMS 0.000010556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051436 RMS 0.000009648 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06391 -0.00005 0.00775 0.01068 0.01280 Eigenvalues --- 0.01677 0.01807 0.01925 0.01983 0.02132 Eigenvalues --- 0.02460 0.02889 0.04071 0.04415 0.04568 Eigenvalues --- 0.05124 0.06690 0.07847 0.08398 0.08542 Eigenvalues --- 0.08595 0.10201 0.10443 0.10683 0.10804 Eigenvalues --- 0.10912 0.13743 0.14624 0.14872 0.15717 Eigenvalues --- 0.17946 0.20033 0.26026 0.26392 0.26847 Eigenvalues --- 0.26903 0.27277 0.27933 0.28010 0.28067 Eigenvalues --- 0.31210 0.36944 0.37402 0.39279 0.45774 Eigenvalues --- 0.50310 0.57412 0.61165 0.72627 0.75617 Eigenvalues --- 0.77251 Eigenvectors required to have negative eigenvalues: R14 D12 D23 D27 R18 1 -0.76660 0.20325 -0.19268 0.18684 0.17609 D10 D24 D17 D28 R15 1 0.16630 -0.16311 -0.16165 0.14274 -0.13830 RFO step: Lambda0=2.676849277D-09 Lambda=-4.93556561D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.258 Iteration 1 RMS(Cart)= 0.19413119 RMS(Int)= 0.12898245 Iteration 2 RMS(Cart)= 0.17958694 RMS(Int)= 0.04775797 Iteration 3 RMS(Cart)= 0.09566875 RMS(Int)= 0.00948371 Iteration 4 RMS(Cart)= 0.00404693 RMS(Int)= 0.00917641 Iteration 5 RMS(Cart)= 0.00001385 RMS(Int)= 0.00917641 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.00917641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53483 0.00000 0.00000 0.00160 0.00160 2.53644 R2 2.04097 0.00000 0.00000 0.00168 0.00168 2.04265 R3 2.04015 0.00000 0.00000 0.00059 0.00059 2.04074 R4 2.80997 0.00001 0.00000 0.00500 -0.00492 2.80505 R5 2.79567 0.00001 0.00000 0.00730 0.00525 2.80091 R6 2.53220 0.00000 0.00000 -0.00493 -0.00493 2.52728 R7 2.81133 -0.00001 0.00000 0.00341 -0.00304 2.80829 R8 2.04208 0.00000 0.00000 -0.00088 -0.00088 2.04120 R9 2.04385 0.00000 0.00000 -0.00178 -0.00178 2.04207 R10 2.06063 0.00000 0.00000 0.00100 0.00100 2.06163 R11 2.62146 0.00000 0.00000 0.00272 0.01000 2.63146 R12 2.63208 0.00002 0.00000 0.00857 0.01077 2.64285 R13 2.06304 0.00000 0.00000 -0.00046 -0.00046 2.06257 R14 3.62434 0.00001 0.00000 -0.11377 -0.11377 3.51057 R15 2.66462 -0.00002 0.00000 -0.01340 -0.00335 2.66126 R16 2.04929 0.00000 0.00000 -0.00073 -0.00073 2.04856 R17 2.06060 0.00000 0.00000 0.00104 0.00104 2.06164 R18 2.78068 0.00002 0.00000 0.00746 0.00746 2.78814 R19 2.69533 0.00001 0.00000 -0.00312 -0.00312 2.69221 A1 2.15193 0.00000 0.00000 0.00087 0.00086 2.15279 A2 2.15883 0.00000 0.00000 -0.00010 -0.00011 2.15871 A3 1.97239 0.00000 0.00000 -0.00085 -0.00086 1.97153 A4 2.15278 0.00000 0.00000 -0.01025 0.00898 2.16177 A5 2.11887 0.00000 0.00000 0.00539 0.02444 2.14331 A6 2.01142 0.00001 0.00000 0.00568 -0.03418 1.97724 A7 2.16630 0.00000 0.00000 0.01211 0.03160 2.19790 A8 2.01009 -0.00001 0.00000 -0.01776 -0.06112 1.94897 A9 2.10673 0.00001 0.00000 0.00460 0.02406 2.13080 A10 2.15561 0.00000 0.00000 -0.00039 -0.00040 2.15521 A11 2.15400 0.00000 0.00000 0.00156 0.00155 2.15555 A12 1.97357 0.00000 0.00000 -0.00116 -0.00117 1.97240 A13 2.02901 0.00000 0.00000 -0.00948 0.00076 2.02977 A14 2.08796 0.00000 0.00000 0.03744 0.01642 2.10438 A15 2.10217 0.00000 0.00000 -0.00715 0.00154 2.10370 A16 2.08644 0.00000 0.00000 -0.06194 -0.08373 2.00272 A17 2.04577 0.00001 0.00000 0.04263 0.05157 2.09733 A18 1.63242 -0.00002 0.00000 0.02384 0.02834 1.66076 A19 2.11142 -0.00001 0.00000 -0.00412 0.00602 2.11744 A20 1.67337 0.00002 0.00000 0.13447 0.13642 1.80979 A21 1.66828 0.00000 0.00000 -0.08245 -0.08392 1.58436 A22 2.05869 0.00001 0.00000 -0.00230 -0.01416 2.04453 A23 2.11119 0.00000 0.00000 0.00023 0.00589 2.11708 A24 2.10174 -0.00001 0.00000 0.00020 0.00658 2.10832 A25 2.08931 -0.00001 0.00000 0.00144 -0.00481 2.08450 A26 2.10315 0.00000 0.00000 -0.00543 -0.00237 2.10078 A27 2.08352 0.00000 0.00000 0.00269 0.00623 2.08975 A28 2.28112 -0.00001 0.00000 0.02352 0.02352 2.30464 A29 2.09598 -0.00001 0.00000 0.02588 0.02588 2.12186 D1 3.13879 0.00000 0.00000 -0.01114 -0.01319 3.12560 D2 -0.01994 0.00000 0.00000 0.04968 0.05173 0.03179 D3 0.00755 0.00000 0.00000 -0.00117 -0.00321 0.00434 D4 3.13201 0.00000 0.00000 0.05966 0.06171 -3.08947 D5 0.00926 0.00000 0.00000 0.72210 0.72129 0.73054 D6 3.13819 0.00000 0.00000 0.62663 0.62243 -2.52256 D7 -3.11616 0.00001 0.00000 0.66469 0.66139 -2.45477 D8 0.01277 0.00001 0.00000 0.56922 0.56253 0.57531 D9 0.11734 0.00000 0.00000 -0.39059 -0.39060 -0.27326 D10 -2.64935 0.00000 0.00000 -0.44696 -0.44826 -3.09761 D11 -3.04008 0.00000 0.00000 -0.33456 -0.33158 2.91153 D12 0.47642 -0.00001 0.00000 -0.39093 -0.38924 0.08718 D13 -3.13338 0.00000 0.00000 -0.01259 -0.01679 3.13301 D14 0.00611 0.00000 0.00000 -0.00236 -0.00656 -0.00046 D15 0.02153 0.00000 0.00000 0.08805 0.09225 0.11379 D16 -3.12216 0.00000 0.00000 0.09828 0.10249 -3.01968 D17 -0.51192 0.00000 0.00000 -0.45394 -0.44690 -0.95883 D18 2.92503 0.00000 0.00000 -0.36847 -0.36587 2.55915 D19 1.21237 0.00001 0.00000 -0.29346 -0.29225 0.92012 D20 2.61748 0.00000 0.00000 -0.54580 -0.54128 2.07621 D21 -0.22875 0.00000 0.00000 -0.46033 -0.46024 -0.68900 D22 -1.94140 0.00001 0.00000 -0.38532 -0.38662 -2.32803 D23 -0.49157 0.00000 0.00000 0.03969 0.04557 -0.44600 D24 2.77950 0.00000 0.00000 0.05106 0.05327 2.83277 D25 3.04083 0.00000 0.00000 -0.01913 -0.01456 3.02627 D26 0.02871 0.00000 0.00000 -0.00776 -0.00685 0.02186 D27 0.53195 -0.00001 0.00000 0.10794 0.09901 0.63096 D28 -2.77182 0.00000 0.00000 0.09498 0.08828 -2.68354 D29 -2.91635 0.00000 0.00000 0.02670 0.02457 -2.89178 D30 0.06307 0.00000 0.00000 0.01375 0.01384 0.07691 D31 -1.16873 0.00001 0.00000 0.01256 0.01309 -1.15564 D32 1.81069 0.00001 0.00000 -0.00040 0.00236 1.81305 D33 -0.97752 0.00002 0.00000 -0.34287 -0.33544 -1.31296 D34 1.12034 0.00003 0.00000 -0.38432 -0.39059 0.72975 D35 -3.03354 0.00002 0.00000 -0.37942 -0.38059 2.86906 D36 -0.02248 0.00001 0.00000 0.09563 0.09453 0.07205 D37 2.99111 0.00001 0.00000 0.08378 0.08624 3.07734 D38 -3.00281 0.00000 0.00000 0.10850 0.10526 -2.89755 D39 0.01077 0.00000 0.00000 0.09666 0.09696 0.10774 D40 1.84389 0.00005 0.00000 0.56773 0.56773 2.41162 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 1.153733 0.001800 NO RMS Displacement 0.440987 0.001200 NO Predicted change in Energy=-1.041920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669790 2.205949 0.577462 2 6 0 0.722994 0.864799 0.584778 3 6 0 1.507861 0.062930 -0.386995 4 6 0 2.742254 0.342252 -0.819237 5 1 0 -0.464788 0.554181 2.404807 6 1 0 0.083936 2.781194 1.280502 7 6 0 -0.051542 0.035664 1.538446 8 6 0 0.818509 -1.207058 -0.733933 9 1 0 3.280967 -0.274772 -1.523373 10 6 0 0.482105 -2.008773 0.361504 11 6 0 0.078384 -1.350772 1.539340 12 1 0 0.915628 -1.627769 -1.736363 13 1 0 0.376666 -3.083076 0.261886 14 1 0 -0.251122 -1.935022 2.399747 15 1 0 1.191235 2.822152 -0.139895 16 1 0 3.306966 1.204585 -0.494863 17 16 0 -1.719176 0.115571 -0.178039 18 8 0 -0.789560 -0.402144 -1.200119 19 8 0 -2.494614 1.308788 -0.110399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342224 0.000000 3 C 2.495009 1.484370 0.000000 4 C 3.117570 2.514304 1.337378 0.000000 5 H 2.711973 2.195408 3.453525 4.552416 0.000000 6 H 1.080924 2.136585 3.492431 4.174206 2.554359 7 C 2.480715 1.482179 2.477864 3.668510 1.090969 8 C 3.659302 2.457786 1.486082 2.471524 3.821061 9 H 4.169620 3.505160 2.132909 1.080156 5.490760 10 C 4.224422 2.892282 2.429893 3.468392 3.411807 11 C 3.731653 2.497092 2.784372 3.940231 2.161692 12 H 4.484598 3.411407 2.242765 2.838779 4.880138 13 H 5.306533 3.976169 3.405584 4.300896 4.304624 14 H 4.616973 3.475919 3.853799 4.950569 2.498361 15 H 1.079913 2.139072 2.788300 3.002844 3.789672 16 H 3.017832 2.820991 2.133493 1.080619 4.801796 17 S 3.263069 2.665976 3.234224 4.512968 2.904645 18 O 3.477304 2.660605 2.481050 3.629450 3.743731 19 O 3.360283 3.321656 4.201009 5.372284 3.319019 6 7 8 9 10 6 H 0.000000 7 C 2.760946 0.000000 8 C 4.528101 2.732225 0.000000 9 H 5.236569 4.536157 2.748831 0.000000 10 C 4.893554 2.418614 1.398533 3.793830 0.000000 11 C 4.140068 1.392510 2.395039 4.560101 1.408281 12 H 5.406676 3.798264 1.091465 2.733275 2.175811 13 H 5.959272 3.396985 2.169406 4.416863 1.084052 14 H 4.858772 2.159924 3.390279 5.533800 2.167370 15 H 1.801476 3.482218 4.089785 3.983959 4.908371 16 H 4.003192 4.096377 3.473556 1.801945 4.363356 17 S 3.533285 2.394517 2.915169 5.192660 3.106377 18 O 4.129179 2.869858 1.857714 4.085328 2.576248 19 O 3.278949 3.210629 4.206550 6.153170 4.482160 11 12 13 14 15 11 C 0.000000 12 H 3.392335 0.000000 13 H 2.172956 2.530098 0.000000 14 H 1.090973 4.308493 2.506510 0.000000 15 H 4.633742 4.735660 5.974669 5.582193 0.000000 16 H 4.592557 3.909226 5.248177 5.558407 2.686791 17 S 2.886308 3.522755 3.849342 3.606258 3.974611 18 O 3.026195 2.167345 3.268782 3.949514 3.929849 19 O 4.051569 4.785069 5.260353 4.675082 3.984549 16 17 18 19 16 H 0.000000 17 S 5.152518 0.000000 18 O 4.456512 1.475419 0.000000 19 O 5.815240 1.424656 2.649903 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192403 -2.265529 0.557310 2 6 0 -0.528439 -0.966201 0.577130 3 6 0 -1.535612 -0.358522 -0.328233 4 6 0 -2.711175 -0.897554 -0.668933 5 1 0 0.698134 -0.393117 2.305399 6 1 0 0.552784 -2.696569 1.210990 7 6 0 0.121047 0.017542 1.475615 8 6 0 -1.159322 1.025418 -0.717533 9 1 0 -3.419380 -0.415695 -1.326957 10 6 0 -0.920390 1.890765 0.354839 11 6 0 -0.299837 1.344782 1.495045 12 1 0 -1.417723 1.406272 -1.707218 13 1 0 -1.053137 2.961968 0.254486 14 1 0 -0.038914 1.993900 2.332175 15 1 0 -0.622939 -2.985221 -0.123053 16 1 0 -3.054245 -1.856911 -0.308832 17 16 0 1.635431 0.276784 -0.360998 18 8 0 0.543810 0.575594 -1.307537 19 8 0 2.649354 -0.724017 -0.359021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4967165 1.0082028 0.8592756 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6347428539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989911 0.019058 -0.002880 -0.140371 Ang= 16.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.185406927815E-01 A.U. after 18 cycles NFock= 17 Conv=0.73D-08 -V/T= 1.0005 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 0.001562507 -0.003047574 0.000156996 2 6 -0.000882691 0.004208897 0.006360874 3 6 0.004002743 0.004517998 -0.002938975 4 6 -0.003521364 0.001528561 -0.000178454 5 1 -0.000104052 -0.001004280 -0.001896325 6 1 0.000412759 -0.000116981 -0.000040296 7 6 0.001090898 -0.003165112 0.001767328 8 6 0.004038551 -0.006937392 -0.001907193 9 1 -0.000033308 -0.000353774 0.000223958 10 6 -0.005056772 -0.000982999 -0.004762053 11 6 -0.003174969 0.009313440 0.002206665 12 1 0.003687758 0.000792899 -0.000054425 13 1 0.000661816 0.000765311 0.000284170 14 1 -0.000031559 0.000428036 -0.000619318 15 1 0.000951361 -0.000750240 0.000505323 16 1 -0.000996631 0.000804024 -0.000196799 17 16 -0.001331872 0.004114645 -0.003378274 18 8 -0.007222408 -0.006098803 0.002288984 19 8 0.005947234 -0.004016658 0.002177815 ------------------------------------------------------------------- Cartesian Forces: Max 0.009313440 RMS 0.003159788 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 0.011858268 RMS 0.002891951 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06382 0.00277 0.00954 0.01085 0.01289 Eigenvalues --- 0.01677 0.01805 0.01930 0.01984 0.02110 Eigenvalues --- 0.02459 0.02885 0.04059 0.04415 0.04562 Eigenvalues --- 0.05108 0.06669 0.07793 0.08365 0.08540 Eigenvalues --- 0.08595 0.10199 0.10455 0.10681 0.10805 Eigenvalues --- 0.10925 0.13554 0.14319 0.14696 0.15326 Eigenvalues --- 0.17791 0.19794 0.25945 0.26378 0.26847 Eigenvalues --- 0.26898 0.27156 0.27932 0.28002 0.28064 Eigenvalues --- 0.31158 0.36823 0.37318 0.38726 0.45651 Eigenvalues --- 0.50274 0.57031 0.61147 0.72570 0.75542 Eigenvalues --- 0.77283 Eigenvectors required to have negative eigenvalues: R14 D12 D23 D27 R18 1 0.76591 -0.20150 0.19664 -0.17871 -0.17598 D24 D10 D17 R15 D28 1 0.16742 -0.16437 0.16095 0.13903 -0.13600 RFO step: Lambda0=3.988600188D-05 Lambda=-9.34090875D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12259826 RMS(Int)= 0.01255873 Iteration 2 RMS(Cart)= 0.02163725 RMS(Int)= 0.00124126 Iteration 3 RMS(Cart)= 0.00099511 RMS(Int)= 0.00102315 Iteration 4 RMS(Cart)= 0.00000182 RMS(Int)= 0.00102315 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53644 -0.00403 0.00000 -0.00425 -0.00425 2.53219 R2 2.04265 -0.00031 0.00000 -0.00127 -0.00127 2.04138 R3 2.04074 -0.00030 0.00000 0.00017 0.00017 2.04091 R4 2.80505 0.00285 0.00000 0.01100 0.01002 2.81508 R5 2.80091 -0.00157 0.00000 -0.00542 -0.00533 2.79559 R6 2.52728 -0.00374 0.00000 -0.00253 -0.00253 2.52475 R7 2.80829 0.00704 0.00000 0.01600 0.01504 2.82333 R8 2.04120 0.00004 0.00000 0.00033 0.00033 2.04153 R9 2.04207 0.00006 0.00000 0.00200 0.00200 2.04407 R10 2.06163 -0.00194 0.00000 -0.00396 -0.00396 2.05768 R11 2.63146 -0.00504 0.00000 -0.01001 -0.00906 2.62240 R12 2.64285 -0.00168 0.00000 -0.00154 -0.00153 2.64131 R13 2.06257 0.00007 0.00000 -0.00144 -0.00144 2.06113 R14 3.51057 -0.00062 0.00000 0.02097 0.02097 3.53154 R15 2.66126 0.00597 0.00000 0.00249 0.00350 2.66476 R16 2.04856 -0.00085 0.00000 -0.00273 -0.00273 2.04583 R17 2.06164 -0.00071 0.00000 -0.00075 -0.00075 2.06089 R18 2.78814 -0.00371 0.00000 -0.00190 -0.00190 2.78623 R19 2.69221 -0.00650 0.00000 -0.00588 -0.00588 2.68633 A1 2.15279 0.00058 0.00000 0.00227 0.00223 2.15502 A2 2.15871 -0.00104 0.00000 -0.00447 -0.00451 2.15421 A3 1.97153 0.00048 0.00000 0.00246 0.00242 1.97395 A4 2.16177 -0.00279 0.00000 -0.01744 -0.01552 2.14625 A5 2.14331 0.00198 0.00000 -0.00376 -0.00188 2.14143 A6 1.97724 0.00079 0.00000 0.02128 0.01746 1.99470 A7 2.19790 -0.00358 0.00000 -0.02863 -0.02627 2.17163 A8 1.94897 0.00190 0.00000 0.04102 0.03629 1.98525 A9 2.13080 0.00161 0.00000 -0.01323 -0.01093 2.11986 A10 2.15521 0.00027 0.00000 0.00233 0.00230 2.15751 A11 2.15555 -0.00102 0.00000 -0.00586 -0.00589 2.14966 A12 1.97240 0.00075 0.00000 0.00362 0.00360 1.97600 A13 2.02977 0.00054 0.00000 -0.00129 -0.00048 2.02929 A14 2.10438 -0.00027 0.00000 0.00289 0.00129 2.10567 A15 2.10370 -0.00018 0.00000 -0.00493 -0.00416 2.09954 A16 2.00272 -0.00116 0.00000 0.02927 0.02682 2.02954 A17 2.09733 -0.00079 0.00000 -0.03166 -0.03097 2.06637 A18 1.66076 0.00357 0.00000 0.03180 0.03297 1.69373 A19 2.11744 0.00276 0.00000 0.00908 0.01077 2.12821 A20 1.80979 -0.00870 0.00000 -0.10139 -0.10095 1.70884 A21 1.58436 0.00294 0.00000 0.04751 0.04794 1.63230 A22 2.04453 -0.00089 0.00000 0.00835 0.00664 2.05118 A23 2.11708 0.00023 0.00000 -0.00275 -0.00198 2.11510 A24 2.10832 0.00072 0.00000 -0.00286 -0.00204 2.10628 A25 2.08450 0.00361 0.00000 0.01536 0.01460 2.09910 A26 2.10078 -0.00170 0.00000 -0.00383 -0.00353 2.09725 A27 2.08975 -0.00171 0.00000 -0.00944 -0.00910 2.08065 A28 2.30464 0.00255 0.00000 0.00581 0.00581 2.31045 A29 2.12186 -0.01186 0.00000 -0.02108 -0.02108 2.10078 D1 3.12560 -0.00004 0.00000 0.00016 -0.00003 3.12557 D2 0.03179 0.00053 0.00000 -0.00249 -0.00230 0.02950 D3 0.00434 -0.00116 0.00000 -0.01656 -0.01675 -0.01241 D4 -3.08947 -0.00059 0.00000 -0.01920 -0.01901 -3.10848 D5 0.73054 -0.00278 0.00000 -0.15645 -0.15664 0.57390 D6 -2.52256 -0.00333 0.00000 -0.16512 -0.16573 -2.68830 D7 -2.45477 -0.00326 0.00000 -0.15453 -0.15495 -2.60972 D8 0.57531 -0.00381 0.00000 -0.16320 -0.16403 0.41127 D9 -0.27326 0.00069 0.00000 0.08370 0.08361 -0.18964 D10 -3.09761 0.00041 0.00000 0.09593 0.09555 -3.00206 D11 2.91153 0.00130 0.00000 0.08221 0.08231 2.99384 D12 0.08718 0.00102 0.00000 0.09444 0.09425 0.18143 D13 3.13301 -0.00061 0.00000 -0.01667 -0.01696 3.11604 D14 -0.00046 -0.00113 0.00000 -0.03081 -0.03111 -0.03156 D15 0.11379 0.00002 0.00000 -0.01017 -0.00987 0.10391 D16 -3.01968 -0.00050 0.00000 -0.02431 -0.02402 -3.04369 D17 -0.95883 0.00500 0.00000 0.14857 0.14900 -0.80982 D18 2.55915 0.00216 0.00000 0.12754 0.12760 2.68676 D19 0.92012 -0.00326 0.00000 0.05763 0.05821 0.97834 D20 2.07621 0.00409 0.00000 0.13895 0.13896 2.21516 D21 -0.68900 0.00125 0.00000 0.11793 0.11756 -0.57144 D22 -2.32803 -0.00417 0.00000 0.04802 0.04817 -2.27986 D23 -0.44600 0.00137 0.00000 0.00778 0.00834 -0.43766 D24 2.83277 -0.00020 0.00000 -0.00899 -0.00869 2.82408 D25 3.02627 0.00095 0.00000 0.01979 0.02004 3.04631 D26 0.02186 -0.00062 0.00000 0.00302 0.00301 0.02487 D27 0.63096 -0.00212 0.00000 -0.04336 -0.04449 0.58647 D28 -2.68354 -0.00163 0.00000 -0.02587 -0.02670 -2.71024 D29 -2.89178 -0.00010 0.00000 -0.03163 -0.03194 -2.92372 D30 0.07691 0.00039 0.00000 -0.01414 -0.01415 0.06275 D31 -1.15564 -0.00127 0.00000 -0.03710 -0.03687 -1.19251 D32 1.81305 -0.00078 0.00000 -0.01961 -0.01909 1.79396 D33 -1.31296 0.00201 0.00000 0.18759 0.18986 -1.12310 D34 0.72975 -0.00003 0.00000 0.20572 0.20456 0.93431 D35 2.86906 0.00223 0.00000 0.21192 0.21081 3.07987 D36 0.07205 -0.00188 0.00000 -0.03428 -0.03420 0.03785 D37 3.07734 -0.00032 0.00000 -0.01718 -0.01691 3.06043 D38 -2.89755 -0.00231 0.00000 -0.05168 -0.05189 -2.94944 D39 0.10774 -0.00075 0.00000 -0.03458 -0.03460 0.07314 D40 2.41162 -0.00724 0.00000 -0.29930 -0.29930 2.11232 Item Value Threshold Converged? Maximum Force 0.011858 0.000450 NO RMS Force 0.002892 0.000300 NO Maximum Displacement 0.431486 0.001800 NO RMS Displacement 0.127663 0.001200 NO Predicted change in Energy=-6.782507D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757041 2.201373 0.667928 2 6 0 0.718297 0.863233 0.609481 3 6 0 1.469399 0.074049 -0.406473 4 6 0 2.654064 0.427764 -0.912892 5 1 0 -0.569926 0.571391 2.357442 6 1 0 0.204569 2.782384 1.391908 7 6 0 -0.120010 0.047737 1.515415 8 6 0 0.858573 -1.255851 -0.707178 9 1 0 3.198221 -0.166221 -1.632749 10 6 0 0.470193 -2.022099 0.395389 11 6 0 -0.006032 -1.335199 1.531104 12 1 0 1.045890 -1.703727 -1.683883 13 1 0 0.397150 -3.100316 0.331003 14 1 0 -0.387946 -1.906950 2.377628 15 1 0 1.341594 2.809662 -0.006380 16 1 0 3.162351 1.344209 -0.644940 17 16 0 -1.687558 0.053027 -0.201014 18 8 0 -0.833096 -0.626717 -1.191838 19 8 0 -2.266282 1.350930 -0.164694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339976 0.000000 3 C 2.487428 1.489674 0.000000 4 C 3.040292 2.500889 1.336041 0.000000 5 H 2.696691 2.190904 3.470652 4.594543 0.000000 6 H 1.080253 2.135240 3.488416 4.105650 2.533888 7 C 2.474995 1.479361 2.494106 3.706289 1.088875 8 C 3.722045 2.498757 1.494043 2.469952 3.843348 9 H 4.105846 3.498198 2.133145 1.080333 5.537565 10 C 4.241965 2.903882 2.456670 3.533088 3.414336 11 C 3.719502 2.491415 2.813731 4.019610 2.153114 12 H 4.567741 3.457763 2.229714 2.779191 4.911145 13 H 5.324561 3.986278 3.430770 4.369014 4.303851 14 H 4.594821 3.467568 3.889126 5.052943 2.485095 15 H 1.080004 2.134565 2.767668 2.866667 3.775105 16 H 2.871214 2.788962 2.129849 1.081677 4.851952 17 S 3.368459 2.664859 3.163705 4.415527 2.839631 18 O 3.739700 2.805623 2.531670 3.653768 3.755278 19 O 3.249153 3.121684 3.955274 5.061802 3.137910 6 7 8 9 10 6 H 0.000000 7 C 2.756610 0.000000 8 C 4.597959 2.756245 0.000000 9 H 5.177332 4.579014 2.741884 0.000000 10 C 4.913925 2.426318 1.397722 3.872952 0.000000 11 C 4.125315 1.387714 2.400780 4.652280 1.410132 12 H 5.503954 3.829159 1.090704 2.645575 2.180862 13 H 5.980700 3.403017 2.166284 4.506799 1.082605 14 H 4.828309 2.153138 3.390246 5.654542 2.163085 15 H 1.802437 3.475683 4.153651 3.866266 4.926120 16 H 3.868536 4.137858 3.474417 1.805117 4.434187 17 S 3.683332 2.324513 2.907258 5.095956 3.052497 18 O 4.401643 2.879687 1.868810 4.081418 2.482930 19 O 3.252257 3.021185 4.105401 5.858133 4.379419 11 12 13 14 15 11 C 0.000000 12 H 3.402719 0.000000 13 H 2.172197 2.535960 0.000000 14 H 1.090577 4.311967 2.495831 0.000000 15 H 4.621669 4.824120 5.994467 5.560685 0.000000 16 H 4.685408 3.853404 5.324716 5.684237 2.422905 17 S 2.784769 3.571670 3.817411 3.489971 4.100326 18 O 2.932643 2.220957 3.154559 3.818147 4.235951 19 O 3.898686 4.754929 5.210872 4.539310 3.894833 16 17 18 19 16 H 0.000000 17 S 5.038436 0.000000 18 O 4.488568 1.474412 0.000000 19 O 5.449838 1.421546 2.649553 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413183 -2.301703 0.558291 2 6 0 -0.565371 -0.970483 0.573371 3 6 0 -1.513921 -0.252733 -0.323410 4 6 0 -2.682236 -0.749378 -0.739807 5 1 0 0.834979 -0.574839 2.211219 6 1 0 0.282314 -2.829140 1.194718 7 6 0 0.236929 -0.084277 1.444842 8 6 0 -1.124826 1.162692 -0.601515 9 1 0 -3.370927 -0.208107 -1.372144 10 6 0 -0.739944 1.927302 0.503413 11 6 0 -0.064711 1.266167 1.550042 12 1 0 -1.466777 1.621752 -1.529937 13 1 0 -0.823039 3.006678 0.494581 14 1 0 0.315596 1.848801 2.389840 15 1 0 -0.971324 -2.956979 -0.094013 16 1 0 -3.030528 -1.739906 -0.479861 17 16 0 1.614745 0.209847 -0.404070 18 8 0 0.581884 0.803520 -1.272771 19 8 0 2.367787 -0.992437 -0.494810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4296221 1.0653312 0.8840498 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6531900388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998747 -0.028368 -0.015502 0.038215 Ang= -5.74 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) = 0.125567612290E-01 A.U. after 17 cycles NFock= 16 Conv=0.73D-08 -V/T= 1.0004 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 0.002471620 0.000267123 0.001172365 2 6 0.000262571 -0.001087848 -0.001061520 3 6 -0.001357043 -0.001814587 0.002724153 4 6 -0.000777899 0.001848681 -0.002240633 5 1 -0.000775178 0.000488307 -0.000110214 6 1 -0.000204692 0.000064469 0.000058473 7 6 -0.000713710 0.000893593 -0.002617605 8 6 -0.000975052 0.003339338 -0.001532286 9 1 0.000074735 -0.000020538 0.000039837 10 6 -0.001447369 0.000391388 0.002571766 11 6 0.002747307 -0.003750535 0.000201306 12 1 0.001620036 0.000059265 0.000317629 13 1 0.000201674 -0.000242145 0.000103985 14 1 -0.000348142 -0.000129838 0.000019283 15 1 -0.000068962 0.000022845 -0.000028220 16 1 -0.000043590 -0.000036830 -0.000132701 17 16 -0.003820873 0.000926593 -0.001157744 18 8 0.002598407 -0.003364319 0.001072365 19 8 0.000556157 0.002145040 0.000599760 ------------------------------------------------------------------- Cartesian Forces: Max 0.003820873 RMS 0.001509387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006465254 RMS 0.001152173 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06406 0.00137 0.01037 0.01148 0.01336 Eigenvalues --- 0.01679 0.01812 0.01946 0.01986 0.02133 Eigenvalues --- 0.02459 0.02888 0.04065 0.04423 0.04569 Eigenvalues --- 0.05163 0.06682 0.07821 0.08376 0.08541 Eigenvalues --- 0.08595 0.10205 0.10458 0.10682 0.10805 Eigenvalues --- 0.10923 0.13661 0.14461 0.14736 0.15517 Eigenvalues --- 0.17895 0.19993 0.25983 0.26390 0.26847 Eigenvalues --- 0.26901 0.27219 0.27933 0.28007 0.28067 Eigenvalues --- 0.31188 0.36930 0.37445 0.38958 0.45729 Eigenvalues --- 0.50299 0.57239 0.61330 0.72778 0.75581 Eigenvalues --- 0.77316 Eigenvectors required to have negative eigenvalues: R14 D12 D23 D27 R18 1 0.76247 -0.20834 0.19596 -0.17904 -0.17584 D10 D24 D17 R15 D28 1 -0.17161 0.16685 0.15208 0.13904 -0.13635 RFO step: Lambda0=6.760789848D-05 Lambda=-3.95817750D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15684651 RMS(Int)= 0.01385450 Iteration 2 RMS(Cart)= 0.02559369 RMS(Int)= 0.00109795 Iteration 3 RMS(Cart)= 0.00034144 RMS(Int)= 0.00108035 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00108035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53219 0.00047 0.00000 0.00349 0.00349 2.53568 R2 2.04138 0.00018 0.00000 0.00100 0.00100 2.04238 R3 2.04091 -0.00001 0.00000 -0.00094 -0.00094 2.03997 R4 2.81508 -0.00215 0.00000 -0.00795 -0.00896 2.80611 R5 2.79559 0.00012 0.00000 -0.00137 -0.00165 2.79393 R6 2.52475 0.00070 0.00000 0.00701 0.00701 2.53176 R7 2.82333 -0.00139 0.00000 -0.01461 -0.01518 2.80815 R8 2.04153 0.00002 0.00000 0.00002 0.00002 2.04156 R9 2.04407 -0.00008 0.00000 -0.00157 -0.00157 2.04251 R10 2.05768 0.00047 0.00000 0.00401 0.00401 2.06169 R11 2.62240 0.00206 0.00000 -0.00283 -0.00218 2.62022 R12 2.64131 0.00173 0.00000 -0.00939 -0.00907 2.63225 R13 2.06113 -0.00003 0.00000 0.00059 0.00059 2.06172 R14 3.53154 0.00037 0.00000 0.10108 0.10108 3.63262 R15 2.66476 -0.00273 0.00000 -0.00230 -0.00129 2.66348 R16 2.04583 0.00022 0.00000 0.00409 0.00409 2.04992 R17 2.06089 0.00020 0.00000 0.00023 0.00023 2.06113 R18 2.78623 0.00293 0.00000 -0.00683 -0.00683 2.77940 R19 2.68633 0.00175 0.00000 0.00835 0.00835 2.69468 A1 2.15502 -0.00008 0.00000 -0.00331 -0.00334 2.15169 A2 2.15421 0.00007 0.00000 0.00363 0.00360 2.15781 A3 1.97395 0.00001 0.00000 -0.00036 -0.00039 1.97356 A4 2.14625 -0.00047 0.00000 -0.00361 -0.00158 2.14466 A5 2.14143 0.00060 0.00000 -0.01347 -0.01145 2.12998 A6 1.99470 -0.00012 0.00000 0.01865 0.01383 2.00854 A7 2.17163 -0.00049 0.00000 -0.00876 -0.00725 2.16438 A8 1.98525 0.00010 0.00000 0.02252 0.01674 2.00199 A9 2.11986 0.00042 0.00000 -0.00536 -0.00384 2.11602 A10 2.15751 0.00002 0.00000 -0.00183 -0.00184 2.15568 A11 2.14966 0.00005 0.00000 0.00383 0.00383 2.15349 A12 1.97600 -0.00007 0.00000 -0.00197 -0.00198 1.97402 A13 2.02929 -0.00039 0.00000 -0.00475 -0.00341 2.02587 A14 2.10567 0.00044 0.00000 0.00093 -0.00156 2.10411 A15 2.09954 -0.00019 0.00000 0.00027 0.00134 2.10088 A16 2.02954 0.00039 0.00000 0.03824 0.03575 2.06529 A17 2.06637 -0.00035 0.00000 -0.01022 -0.00929 2.05708 A18 1.69373 -0.00053 0.00000 -0.06614 -0.06588 1.62785 A19 2.12821 -0.00032 0.00000 -0.01401 -0.01328 2.11493 A20 1.70884 0.00168 0.00000 0.00137 0.00245 1.71129 A21 1.63230 -0.00045 0.00000 0.02280 0.02235 1.65465 A22 2.05118 0.00015 0.00000 0.00910 0.00787 2.05905 A23 2.11510 -0.00006 0.00000 -0.00390 -0.00331 2.11179 A24 2.10628 -0.00007 0.00000 -0.00545 -0.00478 2.10150 A25 2.09910 -0.00111 0.00000 -0.01068 -0.01162 2.08748 A26 2.09725 0.00058 0.00000 0.00553 0.00593 2.10318 A27 2.08065 0.00049 0.00000 0.00354 0.00402 2.08467 A28 2.31045 -0.00039 0.00000 -0.01732 -0.01732 2.29313 A29 2.10078 0.00647 0.00000 0.04133 0.04133 2.14211 D1 3.12557 0.00003 0.00000 0.00854 0.00824 3.13381 D2 0.02950 -0.00024 0.00000 -0.03626 -0.03597 -0.00647 D3 -0.01241 0.00020 0.00000 0.02322 0.02293 0.01051 D4 -3.10848 -0.00007 0.00000 -0.02158 -0.02128 -3.12977 D5 0.57390 -0.00137 0.00000 -0.31494 -0.31523 0.25867 D6 -2.68830 -0.00101 0.00000 -0.23683 -0.23693 -2.92523 D7 -2.60972 -0.00110 0.00000 -0.27430 -0.27443 -2.88415 D8 0.41127 -0.00074 0.00000 -0.19619 -0.19613 0.21514 D9 -0.18964 0.00092 0.00000 0.17175 0.17196 -0.01768 D10 -3.00206 0.00141 0.00000 0.18334 0.18337 -2.81869 D11 2.99384 0.00068 0.00000 0.13097 0.13128 3.12512 D12 0.18143 0.00117 0.00000 0.14256 0.14269 0.32412 D13 3.11604 0.00012 0.00000 0.03205 0.03149 -3.13565 D14 -0.03156 0.00010 0.00000 0.03948 0.03892 0.00735 D15 0.10391 -0.00025 0.00000 -0.05358 -0.05302 0.05090 D16 -3.04369 -0.00027 0.00000 -0.04616 -0.04560 -3.08929 D17 -0.80982 -0.00001 0.00000 0.15146 0.15197 -0.65785 D18 2.68676 0.00084 0.00000 0.11383 0.11370 2.80046 D19 0.97834 0.00172 0.00000 0.12678 0.12591 1.10425 D20 2.21516 0.00028 0.00000 0.22664 0.22756 2.44272 D21 -0.57144 0.00112 0.00000 0.18901 0.18929 -0.38215 D22 -2.27986 0.00200 0.00000 0.20196 0.20150 -2.07836 D23 -0.43766 -0.00067 0.00000 -0.02664 -0.02580 -0.46346 D24 2.82408 -0.00033 0.00000 -0.01124 -0.01090 2.81319 D25 3.04631 -0.00012 0.00000 -0.01366 -0.01298 3.03333 D26 0.02487 0.00021 0.00000 0.00174 0.00192 0.02678 D27 0.58647 0.00025 0.00000 -0.03316 -0.03408 0.55239 D28 -2.71024 0.00039 0.00000 -0.03550 -0.03605 -2.74629 D29 -2.92372 -0.00063 0.00000 0.00729 0.00686 -2.91686 D30 0.06275 -0.00049 0.00000 0.00494 0.00490 0.06765 D31 -1.19251 -0.00014 0.00000 0.03223 0.03195 -1.16056 D32 1.79396 0.00000 0.00000 0.02989 0.02999 1.82395 D33 -1.12310 0.00085 0.00000 0.03260 0.03338 -1.08972 D34 0.93431 0.00149 0.00000 0.05764 0.05675 0.99106 D35 3.07987 0.00135 0.00000 0.04822 0.04833 3.12821 D36 0.03785 0.00003 0.00000 -0.02437 -0.02446 0.01339 D37 3.06043 -0.00030 0.00000 -0.03948 -0.03906 3.02138 D38 -2.94944 -0.00011 0.00000 -0.02218 -0.02264 -2.97208 D39 0.07314 -0.00044 0.00000 -0.03729 -0.03723 0.03591 D40 2.11232 -0.00294 0.00000 -0.15550 -0.15550 1.95682 Item Value Threshold Converged? Maximum Force 0.006465 0.000450 NO RMS Force 0.001152 0.000300 NO Maximum Displacement 0.481940 0.001800 NO RMS Displacement 0.171544 0.001200 NO Predicted change in Energy=-3.179602D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.883442 2.153890 0.821552 2 6 0 0.725103 0.832398 0.651035 3 6 0 1.444736 0.062623 -0.395194 4 6 0 2.507537 0.524470 -1.067562 5 1 0 -0.712665 0.582686 2.283400 6 1 0 0.357888 2.721710 1.576177 7 6 0 -0.187512 0.035954 1.498815 8 6 0 0.930674 -1.313786 -0.617602 9 1 0 3.021906 -0.040693 -1.831211 10 6 0 0.504511 -2.046887 0.487470 11 6 0 -0.059844 -1.342866 1.570248 12 1 0 1.179592 -1.805046 -1.559417 13 1 0 0.468874 -3.130694 0.458893 14 1 0 -0.503904 -1.897861 2.397545 15 1 0 1.534124 2.761782 0.211294 16 1 0 2.938839 1.501264 -0.899971 17 16 0 -1.699065 0.074081 -0.344825 18 8 0 -0.790053 -0.693865 -1.209230 19 8 0 -2.137691 1.429521 -0.406159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341822 0.000000 3 C 2.483731 1.484932 0.000000 4 C 2.976818 2.495089 1.339749 0.000000 5 H 2.674554 2.189555 3.478465 4.647800 0.000000 6 H 1.080780 2.135471 3.484005 4.054406 2.494329 7 C 2.468052 1.478486 2.500444 3.753430 1.090997 8 C 3.754753 2.501560 1.486010 2.463361 3.835751 9 H 4.052946 3.492726 2.135481 1.080345 5.591569 10 C 4.231043 2.892351 2.472480 3.611388 3.409037 11 C 3.698329 2.488548 2.846424 4.127522 2.154649 12 H 4.629243 3.471134 2.216733 2.726170 4.903993 13 H 5.313211 3.976012 3.446600 4.454935 4.302796 14 H 4.563460 3.466276 3.929388 5.190707 2.491932 15 H 1.079507 2.137852 2.767901 2.754736 3.753685 16 H 2.759387 2.784534 2.134673 1.080848 4.930631 17 S 3.515022 2.728255 3.144226 4.291935 2.852934 18 O 3.877417 2.843547 2.495839 3.518311 3.719413 19 O 3.340542 3.109630 3.834360 4.778568 3.159360 6 7 8 9 10 6 H 0.000000 7 C 2.741667 0.000000 8 C 4.628821 2.747974 0.000000 9 H 5.132071 4.625507 2.732555 0.000000 10 C 4.893496 2.416597 1.392925 3.967162 0.000000 11 C 4.085991 1.386559 2.401804 4.771034 1.409450 12 H 5.567645 3.822439 1.091014 2.565332 2.168864 13 H 5.959134 3.397049 2.161772 4.616346 1.084769 14 H 4.770511 2.155796 3.389731 5.810575 2.165062 15 H 1.802232 3.471582 4.202556 3.773485 4.925411 16 H 3.779167 4.204210 3.469432 1.803258 4.521098 17 S 3.864098 2.384378 2.985986 4.950766 3.169696 18 O 4.554384 2.868658 1.922297 3.917208 2.526926 19 O 3.439088 3.061724 4.121323 5.551012 4.457041 11 12 13 14 15 11 C 0.000000 12 H 3.397737 0.000000 13 H 2.170480 2.517149 0.000000 14 H 1.090701 4.301200 2.494904 0.000000 15 H 4.608213 4.910909 5.993108 5.535840 0.000000 16 H 4.814890 3.802828 5.422387 5.854925 2.190215 17 S 2.891763 3.645959 3.951772 3.582955 4.241052 18 O 2.946168 2.288417 3.210244 3.813176 4.400135 19 O 3.988705 4.774598 5.323350 4.647741 3.954540 16 17 18 19 16 H 0.000000 17 S 4.884178 0.000000 18 O 4.338071 1.470796 0.000000 19 O 5.100995 1.425964 2.640041 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.593471 -2.232655 0.837614 2 6 0 -0.608895 -0.902501 0.661717 3 6 0 -1.465299 -0.232987 -0.349888 4 6 0 -2.491504 -0.826574 -0.973975 5 1 0 0.858710 -0.468441 2.227564 6 1 0 0.032245 -2.727252 1.566955 7 6 0 0.234667 0.005149 1.468250 8 6 0 -1.137322 1.195728 -0.593673 9 1 0 -3.106210 -0.333259 -1.712840 10 6 0 -0.756421 1.981087 0.491852 11 6 0 -0.060471 1.357638 1.547084 12 1 0 -1.487746 1.647985 -1.522640 13 1 0 -0.857443 3.060757 0.463016 14 1 0 0.347832 1.967276 2.354090 15 1 0 -1.190191 -2.919549 0.256721 16 1 0 -2.789721 -1.848724 -0.788210 17 16 0 1.654473 0.147396 -0.442031 18 8 0 0.618790 0.792317 -1.263419 19 8 0 2.255367 -1.143124 -0.524836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3474401 1.0676409 0.8983352 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.7730261284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999623 0.022257 0.011450 0.011320 Ang= 3.15 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) = 0.104549699981E-01 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000603967 -0.000075793 0.000973938 2 6 -0.001026075 0.000010852 0.001492018 3 6 0.000864057 0.001102353 -0.001449505 4 6 -0.000725041 -0.000717970 -0.000606892 5 1 -0.000114545 -0.000400279 -0.000649452 6 1 0.000249106 -0.000099489 -0.000135070 7 6 0.000693380 -0.001059221 0.002569609 8 6 0.003271861 -0.002760187 0.003669340 9 1 -0.000003428 -0.000025895 0.000067257 10 6 0.000884550 -0.000839848 -0.006250027 11 6 -0.003042615 0.006459775 0.001280911 12 1 0.000024533 0.000515748 -0.000150332 13 1 -0.000178919 0.000250720 -0.000091615 14 1 0.000059326 0.000163117 -0.000162984 15 1 0.000114110 0.000053258 0.000146796 16 1 0.000054830 0.000101057 -0.000029536 17 16 0.005690462 -0.000179237 -0.001968359 18 8 -0.007085569 0.000094152 0.000815765 19 8 0.000873944 -0.002593116 0.000478140 ------------------------------------------------------------------- Cartesian Forces: Max 0.007085569 RMS 0.002049034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010118676 RMS 0.001733722 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06447 0.00313 0.01022 0.01118 0.01323 Eigenvalues --- 0.01679 0.01813 0.01945 0.01986 0.02143 Eigenvalues --- 0.02465 0.02890 0.04071 0.04425 0.04572 Eigenvalues --- 0.05223 0.06713 0.07854 0.08395 0.08542 Eigenvalues --- 0.08596 0.10209 0.10456 0.10683 0.10806 Eigenvalues --- 0.10922 0.13732 0.14608 0.14854 0.15719 Eigenvalues --- 0.17955 0.20163 0.26016 0.26398 0.26847 Eigenvalues --- 0.26903 0.27263 0.27934 0.28010 0.28069 Eigenvalues --- 0.31210 0.36984 0.37538 0.39232 0.45786 Eigenvalues --- 0.50327 0.57371 0.61487 0.72991 0.75618 Eigenvalues --- 0.77338 Eigenvectors required to have negative eigenvalues: R14 D12 D23 D27 R18 1 -0.76597 0.19949 -0.19226 0.18286 0.17664 D24 D17 D10 D28 R15 1 -0.16403 -0.16126 0.16046 0.13999 -0.13896 RFO step: Lambda0=1.259805071D-04 Lambda=-1.61132244D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08677723 RMS(Int)= 0.00208067 Iteration 2 RMS(Cart)= 0.00394445 RMS(Int)= 0.00032311 Iteration 3 RMS(Cart)= 0.00001488 RMS(Int)= 0.00032299 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53568 -0.00002 0.00000 0.00051 0.00051 2.53619 R2 2.04238 -0.00027 0.00000 -0.00094 -0.00094 2.04144 R3 2.03997 0.00002 0.00000 -0.00022 -0.00022 2.03975 R4 2.80611 0.00310 0.00000 0.00218 0.00186 2.80797 R5 2.79393 -0.00095 0.00000 -0.00049 -0.00064 2.79330 R6 2.53176 -0.00047 0.00000 0.00056 0.00056 2.53232 R7 2.80815 0.00153 0.00000 0.00206 0.00193 2.81008 R8 2.04156 -0.00004 0.00000 0.00049 0.00049 2.04205 R9 2.04251 0.00011 0.00000 0.00058 0.00058 2.04309 R10 2.06169 -0.00061 0.00000 -0.00058 -0.00058 2.06111 R11 2.62022 -0.00329 0.00000 -0.00057 -0.00042 2.61980 R12 2.63225 -0.00353 0.00000 -0.00280 -0.00264 2.62961 R13 2.06172 -0.00010 0.00000 0.00105 0.00105 2.06277 R14 3.63262 -0.00019 0.00000 -0.01056 -0.01056 3.62206 R15 2.66348 0.00512 0.00000 0.00582 0.00614 2.66962 R16 2.04992 -0.00024 0.00000 -0.00089 -0.00089 2.04903 R17 2.06113 -0.00023 0.00000 -0.00041 -0.00041 2.06072 R18 2.77940 -0.00638 0.00000 -0.00554 -0.00554 2.77386 R19 2.69468 -0.00275 0.00000 -0.00082 -0.00082 2.69386 A1 2.15169 0.00004 0.00000 -0.00076 -0.00076 2.15093 A2 2.15781 0.00008 0.00000 0.00276 0.00276 2.16057 A3 1.97356 -0.00011 0.00000 -0.00200 -0.00200 1.97156 A4 2.14466 0.00098 0.00000 0.00728 0.00797 2.15264 A5 2.12998 -0.00135 0.00000 -0.01098 -0.01029 2.11970 A6 2.00854 0.00037 0.00000 0.00371 0.00224 2.01078 A7 2.16438 0.00094 0.00000 0.00470 0.00536 2.16974 A8 2.00199 0.00033 0.00000 0.00714 0.00567 2.00767 A9 2.11602 -0.00128 0.00000 -0.01115 -0.01050 2.10553 A10 2.15568 -0.00007 0.00000 -0.00047 -0.00047 2.15521 A11 2.15349 0.00008 0.00000 0.00223 0.00223 2.15572 A12 1.97402 -0.00001 0.00000 -0.00177 -0.00177 1.97224 A13 2.02587 0.00066 0.00000 0.00374 0.00411 2.02998 A14 2.10411 -0.00079 0.00000 -0.00896 -0.00975 2.09436 A15 2.10088 0.00030 0.00000 0.00087 0.00121 2.10209 A16 2.06529 -0.00028 0.00000 0.01130 0.01076 2.07605 A17 2.05708 -0.00012 0.00000 -0.01074 -0.01041 2.04667 A18 1.62785 0.00174 0.00000 0.03019 0.03036 1.65821 A19 2.11493 0.00078 0.00000 0.00291 0.00305 2.11797 A20 1.71129 -0.00369 0.00000 -0.03124 -0.03132 1.67997 A21 1.65465 0.00084 0.00000 -0.00878 -0.00876 1.64589 A22 2.05905 -0.00039 0.00000 -0.00398 -0.00433 2.05472 A23 2.11179 0.00011 0.00000 0.00222 0.00238 2.11417 A24 2.10150 0.00027 0.00000 0.00046 0.00062 2.10212 A25 2.08748 0.00168 0.00000 0.00324 0.00288 2.09036 A26 2.10318 -0.00085 0.00000 -0.00023 -0.00006 2.10312 A27 2.08467 -0.00074 0.00000 -0.00278 -0.00259 2.08208 A28 2.29313 0.00075 0.00000 -0.00311 -0.00311 2.29002 A29 2.14211 -0.01012 0.00000 -0.04501 -0.04501 2.09709 D1 3.13381 -0.00003 0.00000 0.00701 0.00699 3.14080 D2 -0.00647 0.00022 0.00000 -0.00795 -0.00793 -0.01440 D3 0.01051 -0.00027 0.00000 0.00740 0.00738 0.01789 D4 -3.12977 -0.00002 0.00000 -0.00756 -0.00754 -3.13731 D5 0.25867 -0.00078 0.00000 -0.13784 -0.13801 0.12066 D6 -2.92523 -0.00101 0.00000 -0.11965 -0.11976 -3.04498 D7 -2.88415 -0.00101 0.00000 -0.12386 -0.12396 -3.00810 D8 0.21514 -0.00125 0.00000 -0.10567 -0.10570 0.10944 D9 -0.01768 0.00018 0.00000 0.08505 0.08500 0.06732 D10 -2.81869 -0.00042 0.00000 0.09842 0.09823 -2.72046 D11 3.12512 0.00041 0.00000 0.07118 0.07122 -3.08684 D12 0.32412 -0.00019 0.00000 0.08455 0.08445 0.40857 D13 -3.13565 -0.00015 0.00000 0.00681 0.00673 -3.12892 D14 0.00735 -0.00012 0.00000 0.01037 0.01029 0.01764 D15 0.05090 0.00006 0.00000 -0.01297 -0.01290 0.03800 D16 -3.08929 0.00008 0.00000 -0.00942 -0.00934 -3.09862 D17 -0.65785 0.00162 0.00000 0.06787 0.06788 -0.58997 D18 2.80046 0.00019 0.00000 0.05573 0.05577 2.85623 D19 1.10425 -0.00169 0.00000 0.05076 0.05093 1.15518 D20 2.44272 0.00145 0.00000 0.08591 0.08581 2.52854 D21 -0.38215 0.00002 0.00000 0.07378 0.07370 -0.30845 D22 -2.07836 -0.00186 0.00000 0.06880 0.06886 -2.00950 D23 -0.46346 0.00092 0.00000 -0.01853 -0.01829 -0.48175 D24 2.81319 0.00032 0.00000 -0.02028 -0.02009 2.79309 D25 3.03333 0.00025 0.00000 -0.00503 -0.00495 3.02838 D26 0.02678 -0.00036 0.00000 -0.00677 -0.00675 0.02003 D27 0.55239 -0.00069 0.00000 -0.00088 -0.00109 0.55130 D28 -2.74629 -0.00077 0.00000 -0.01024 -0.01035 -2.75664 D29 -2.91686 0.00061 0.00000 0.00917 0.00908 -2.90777 D30 0.06765 0.00053 0.00000 -0.00019 -0.00018 0.06747 D31 -1.16056 -0.00056 0.00000 -0.02066 -0.02063 -1.18119 D32 1.82395 -0.00064 0.00000 -0.03001 -0.02990 1.79405 D33 -1.08972 0.00065 0.00000 0.09223 0.09270 -0.99703 D34 0.99106 0.00017 0.00000 0.10510 0.10446 1.09552 D35 3.12821 0.00046 0.00000 0.10023 0.10040 -3.05458 D36 0.01339 -0.00063 0.00000 -0.02272 -0.02262 -0.00923 D37 3.02138 -0.00004 0.00000 -0.02080 -0.02065 3.00073 D38 -2.97208 -0.00054 0.00000 -0.01359 -0.01359 -2.98567 D39 0.03591 0.00005 0.00000 -0.01167 -0.01163 0.02428 D40 1.95682 -0.00047 0.00000 -0.10541 -0.10541 1.85141 Item Value Threshold Converged? Maximum Force 0.010119 0.000450 NO RMS Force 0.001734 0.000300 NO Maximum Displacement 0.247664 0.001800 NO RMS Displacement 0.087632 0.001200 NO Predicted change in Energy=-8.756803D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.948667 2.140938 0.909923 2 6 0 0.728337 0.839256 0.668493 3 6 0 1.426451 0.077147 -0.399104 4 6 0 2.433269 0.562236 -1.138514 5 1 0 -0.792576 0.609906 2.229864 6 1 0 0.439677 2.693651 1.686098 7 6 0 -0.231093 0.056717 1.475992 8 6 0 0.950007 -1.318486 -0.590077 9 1 0 2.924145 -0.000372 -1.919680 10 6 0 0.513075 -2.038548 0.517604 11 6 0 -0.097244 -1.319959 1.569680 12 1 0 1.228433 -1.819209 -1.519206 13 1 0 0.495515 -3.122680 0.510193 14 1 0 -0.567167 -1.867347 2.387419 15 1 0 1.636847 2.748685 0.342352 16 1 0 2.841769 1.555303 -1.012639 17 16 0 -1.657616 0.027573 -0.381677 18 8 0 -0.791728 -0.816881 -1.213398 19 8 0 -2.022276 1.400750 -0.498067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342092 0.000000 3 C 2.490193 1.485913 0.000000 4 C 2.982019 2.499762 1.340046 0.000000 5 H 2.668001 2.191724 3.481291 4.664153 0.000000 6 H 1.080283 2.134860 3.488250 4.061499 2.481154 7 C 2.460944 1.478149 2.502769 3.766964 1.090690 8 C 3.770625 2.507785 1.487030 2.457227 3.835017 9 H 4.061326 3.496453 2.135707 1.080604 5.604031 10 C 4.220398 2.889786 2.480075 3.632348 3.413337 11 C 3.675189 2.481114 2.854761 4.156979 2.154926 12 H 4.654213 3.479017 2.211335 2.695892 4.903122 13 H 5.298189 3.971926 3.454324 4.477916 4.306814 14 H 4.532890 3.458140 3.939578 5.228546 2.492472 15 H 1.079391 2.139551 2.780492 2.758227 3.746888 16 H 2.760986 2.793837 2.136468 1.081156 4.961457 17 S 3.595449 2.730284 3.084514 4.194521 2.812037 18 O 4.035612 2.931706 2.526396 3.508302 3.727167 19 O 3.369988 3.040067 3.695326 4.578773 3.095028 6 7 8 9 10 6 H 0.000000 7 C 2.729011 0.000000 8 C 4.640976 2.748603 0.000000 9 H 5.141203 4.635662 2.720751 0.000000 10 C 4.874882 2.421245 1.391530 3.988455 0.000000 11 C 4.051037 1.386336 2.400268 4.800597 1.412701 12 H 5.591245 3.823679 1.091570 2.518727 2.169894 13 H 5.934272 3.401365 2.161545 4.642342 1.084299 14 H 4.723165 2.155381 3.386524 5.850295 2.166204 15 H 1.800527 3.467135 4.228835 3.785662 4.920485 16 H 3.788015 4.228654 3.466407 1.802673 4.547551 17 S 3.972694 2.342381 2.941938 4.833090 3.128811 18 O 4.716701 2.882759 1.916710 3.869526 2.488241 19 O 3.536013 2.985242 4.029538 5.333967 4.391851 11 12 13 14 15 11 C 0.000000 12 H 3.398218 0.000000 13 H 2.173403 2.520847 0.000000 14 H 1.090485 4.299793 2.495822 0.000000 15 H 4.589909 4.949530 5.983622 5.508876 0.000000 16 H 4.855234 3.774492 5.450454 5.907263 2.170714 17 S 2.838731 3.610243 3.918609 3.528129 4.333837 18 O 2.912201 2.275792 3.153485 3.757631 4.586021 19 O 3.922190 4.688066 5.274208 4.596067 3.989036 16 17 18 19 16 H 0.000000 17 S 4.793384 0.000000 18 O 4.343945 1.467864 0.000000 19 O 4.893629 1.425530 2.635115 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943839 -2.163837 0.860266 2 6 0 -0.721791 -0.856451 0.653760 3 6 0 -1.448718 -0.055652 -0.365179 4 6 0 -2.482772 -0.510033 -1.086284 5 1 0 0.851030 -0.687627 2.170793 6 1 0 -0.413891 -2.744689 1.601061 7 6 0 0.269352 -0.106686 1.454020 8 6 0 -0.968348 1.342354 -0.526687 9 1 0 -2.994704 0.080753 -1.832342 10 6 0 -0.490062 2.023292 0.588625 11 6 0 0.148937 1.267057 1.596351 12 1 0 -1.273251 1.874724 -1.429539 13 1 0 -0.464646 3.106959 0.615559 14 1 0 0.649424 1.784608 2.415382 15 1 0 -1.654732 -2.748427 0.296378 16 1 0 -2.894352 -1.504018 -0.979077 17 16 0 1.634554 -0.026463 -0.447699 18 8 0 0.748277 0.850062 -1.222837 19 8 0 1.984935 -1.397454 -0.620194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3165767 1.0937225 0.9218222 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4146354357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997703 -0.020348 0.000006 0.064605 Ang= -7.77 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) = 0.969750598171E-02 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000307973 -0.000444629 -0.000208900 2 6 0.000629193 0.000890935 0.000813292 3 6 -0.000652258 0.001033061 -0.001453124 4 6 -0.000222943 -0.000161337 0.000288123 5 1 0.000158247 -0.000045598 -0.000110024 6 1 0.000013085 -0.000025636 -0.000008277 7 6 -0.000132338 -0.001197536 0.000647376 8 6 0.001619712 -0.001315639 -0.000317326 9 1 0.000015504 -0.000048109 0.000041887 10 6 -0.001037280 0.000456813 0.000767743 11 6 0.000162157 -0.000050514 -0.000595369 12 1 0.000481098 -0.000376382 0.000189406 13 1 -0.000009415 0.000141750 0.000077479 14 1 0.000036770 0.000003906 -0.000080678 15 1 0.000220682 -0.000175061 0.000044010 16 1 -0.000236738 0.000163233 -0.000021755 17 16 -0.000441162 0.001437010 0.000874518 18 8 0.000180613 -0.000292584 -0.000490959 19 8 -0.000476955 0.000006317 -0.000457424 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619712 RMS 0.000577438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002018528 RMS 0.000478002 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05159 0.00228 0.01028 0.01132 0.01330 Eigenvalues --- 0.01675 0.01813 0.01940 0.01987 0.02135 Eigenvalues --- 0.02460 0.02897 0.04029 0.04419 0.04561 Eigenvalues --- 0.05197 0.06742 0.07855 0.08402 0.08543 Eigenvalues --- 0.08596 0.10208 0.10452 0.10683 0.10806 Eigenvalues --- 0.10919 0.13746 0.14631 0.14869 0.15766 Eigenvalues --- 0.17992 0.20291 0.26025 0.26399 0.26848 Eigenvalues --- 0.26904 0.27274 0.27934 0.28012 0.28071 Eigenvalues --- 0.31264 0.37004 0.37558 0.39303 0.45804 Eigenvalues --- 0.50336 0.57419 0.61572 0.73029 0.75627 Eigenvalues --- 0.77344 Eigenvectors required to have negative eigenvalues: R14 D12 D23 D27 R18 1 -0.77847 0.20585 -0.19357 0.18497 0.16915 D10 D24 D17 D28 R15 1 0.16662 -0.16082 -0.15767 0.13710 -0.13498 RFO step: Lambda0=1.423009593D-05 Lambda=-3.76598691D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07272628 RMS(Int)= 0.00112795 Iteration 2 RMS(Cart)= 0.00187812 RMS(Int)= 0.00028139 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00028139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53619 -0.00067 0.00000 -0.00133 -0.00133 2.53486 R2 2.04144 -0.00003 0.00000 -0.00060 -0.00060 2.04084 R3 2.03975 0.00002 0.00000 0.00052 0.00052 2.04027 R4 2.80797 0.00048 0.00000 0.00274 0.00246 2.81043 R5 2.79330 0.00062 0.00000 0.00229 0.00222 2.79552 R6 2.53232 -0.00052 0.00000 -0.00013 -0.00013 2.53219 R7 2.81008 0.00046 0.00000 0.00161 0.00144 2.81152 R8 2.04205 0.00000 0.00000 -0.00004 -0.00004 2.04201 R9 2.04309 0.00006 0.00000 0.00086 0.00086 2.04395 R10 2.06111 -0.00018 0.00000 -0.00065 -0.00065 2.06046 R11 2.61980 -0.00075 0.00000 0.00054 0.00072 2.62052 R12 2.62961 0.00048 0.00000 0.00194 0.00204 2.63165 R13 2.06277 0.00013 0.00000 0.00033 0.00033 2.06310 R14 3.62206 0.00100 0.00000 0.00005 0.00005 3.62211 R15 2.66962 -0.00102 0.00000 -0.00529 -0.00501 2.66461 R16 2.04903 -0.00014 0.00000 0.00024 0.00024 2.04927 R17 2.06072 -0.00008 0.00000 -0.00010 -0.00010 2.06062 R18 2.77386 0.00161 0.00000 0.00596 0.00596 2.77982 R19 2.69386 0.00017 0.00000 0.00133 0.00133 2.69519 A1 2.15093 0.00010 0.00000 0.00114 0.00113 2.15205 A2 2.16057 -0.00021 0.00000 -0.00189 -0.00190 2.15866 A3 1.97156 0.00012 0.00000 0.00089 0.00088 1.97244 A4 2.15264 -0.00025 0.00000 0.00046 0.00107 2.15370 A5 2.11970 0.00022 0.00000 -0.00199 -0.00138 2.11832 A6 2.01078 0.00003 0.00000 0.00151 0.00028 2.01106 A7 2.16974 -0.00015 0.00000 -0.00323 -0.00257 2.16717 A8 2.00767 -0.00036 0.00000 0.00364 0.00231 2.00998 A9 2.10553 0.00050 0.00000 -0.00037 0.00030 2.10582 A10 2.15521 0.00006 0.00000 0.00051 0.00050 2.15571 A11 2.15572 -0.00020 0.00000 -0.00182 -0.00183 2.15389 A12 1.97224 0.00014 0.00000 0.00134 0.00133 1.97358 A13 2.02998 -0.00013 0.00000 -0.00122 -0.00098 2.02901 A14 2.09436 0.00021 0.00000 -0.00602 -0.00672 2.08764 A15 2.10209 -0.00004 0.00000 -0.00014 0.00005 2.10214 A16 2.07605 -0.00008 0.00000 0.01027 0.00959 2.08564 A17 2.04667 0.00050 0.00000 -0.00130 -0.00088 2.04578 A18 1.65821 -0.00095 0.00000 -0.02732 -0.02728 1.63092 A19 2.11797 -0.00036 0.00000 -0.00706 -0.00680 2.11117 A20 1.67997 0.00054 0.00000 -0.00696 -0.00680 1.67317 A21 1.64589 0.00021 0.00000 0.02755 0.02752 1.67341 A22 2.05472 0.00052 0.00000 0.00434 0.00406 2.05877 A23 2.11417 -0.00017 0.00000 -0.00320 -0.00307 2.11110 A24 2.10212 -0.00034 0.00000 -0.00076 -0.00060 2.10152 A25 2.09036 0.00001 0.00000 -0.00100 -0.00122 2.08914 A26 2.10312 0.00003 0.00000 0.00007 0.00017 2.10329 A27 2.08208 -0.00003 0.00000 0.00136 0.00148 2.08356 A28 2.29002 -0.00030 0.00000 -0.00901 -0.00901 2.28101 A29 2.09709 0.00202 0.00000 0.00664 0.00664 2.10373 D1 3.14080 0.00005 0.00000 -0.00213 -0.00213 3.13868 D2 -0.01440 -0.00003 0.00000 -0.00449 -0.00449 -0.01889 D3 0.01789 -0.00015 0.00000 -0.01217 -0.01217 0.00572 D4 -3.13731 -0.00024 0.00000 -0.01454 -0.01454 3.13134 D5 0.12066 0.00010 0.00000 -0.10518 -0.10519 0.01547 D6 -3.04498 -0.00022 0.00000 -0.10302 -0.10302 3.13518 D7 -3.00810 0.00018 0.00000 -0.10292 -0.10294 -3.11105 D8 0.10944 -0.00014 0.00000 -0.10076 -0.10078 0.00866 D9 0.06732 0.00005 0.00000 0.05198 0.05202 0.11934 D10 -2.72046 -0.00004 0.00000 0.07411 0.07407 -2.64639 D11 -3.08684 -0.00003 0.00000 0.04979 0.04985 -3.03699 D12 0.40857 -0.00012 0.00000 0.07192 0.07190 0.48047 D13 -3.12892 -0.00022 0.00000 -0.00902 -0.00903 -3.13795 D14 0.01764 -0.00037 0.00000 -0.01822 -0.01823 -0.00059 D15 0.03800 0.00013 0.00000 -0.01134 -0.01133 0.02667 D16 -3.09862 -0.00002 0.00000 -0.02054 -0.02053 -3.11915 D17 -0.58997 0.00068 0.00000 0.07864 0.07872 -0.51125 D18 2.85623 0.00055 0.00000 0.07331 0.07326 2.92949 D19 1.15518 0.00074 0.00000 0.05674 0.05664 1.21181 D20 2.52854 0.00036 0.00000 0.08067 0.08076 2.60929 D21 -0.30845 0.00023 0.00000 0.07533 0.07530 -0.23315 D22 -2.00950 0.00042 0.00000 0.05876 0.05868 -1.95083 D23 -0.48175 0.00014 0.00000 -0.00983 -0.00962 -0.49137 D24 2.79309 0.00013 0.00000 -0.01363 -0.01354 2.77956 D25 3.02838 0.00006 0.00000 0.01351 0.01365 3.04203 D26 0.02003 0.00005 0.00000 0.00972 0.00974 0.02977 D27 0.55130 -0.00039 0.00000 -0.01532 -0.01557 0.53573 D28 -2.75664 -0.00032 0.00000 -0.01285 -0.01299 -2.76963 D29 -2.90777 -0.00010 0.00000 -0.00855 -0.00869 -2.91647 D30 0.06747 -0.00003 0.00000 -0.00608 -0.00611 0.06136 D31 -1.18119 0.00042 0.00000 0.01834 0.01826 -1.16294 D32 1.79405 0.00049 0.00000 0.02081 0.02084 1.81489 D33 -0.99703 0.00091 0.00000 0.03179 0.03187 -0.96516 D34 1.09552 0.00075 0.00000 0.03629 0.03610 1.13162 D35 -3.05458 0.00051 0.00000 0.03287 0.03298 -3.02160 D36 -0.00923 0.00011 0.00000 -0.01745 -0.01748 -0.02670 D37 3.00073 0.00013 0.00000 -0.01380 -0.01370 2.98703 D38 -2.98567 0.00002 0.00000 -0.01966 -0.01979 -3.00547 D39 0.02428 0.00004 0.00000 -0.01601 -0.01602 0.00826 D40 1.85141 0.00128 0.00000 -0.01217 -0.01217 1.83925 Item Value Threshold Converged? Maximum Force 0.002019 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.224793 0.001800 NO RMS Displacement 0.072790 0.001200 NO Predicted change in Energy=-1.995125D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001052 2.115526 0.974544 2 6 0 0.732492 0.833594 0.684975 3 6 0 1.408301 0.081802 -0.405851 4 6 0 2.360411 0.595806 -1.196308 5 1 0 -0.839434 0.620141 2.197501 6 1 0 0.507479 2.660775 1.765373 7 6 0 -0.261492 0.060620 1.461444 8 6 0 0.975522 -1.333142 -0.561291 9 1 0 2.842291 0.040622 -1.988281 10 6 0 0.523322 -2.038078 0.551336 11 6 0 -0.123810 -1.314638 1.574125 12 1 0 1.290913 -1.855122 -1.466815 13 1 0 0.527391 -3.122422 0.564168 14 1 0 -0.614456 -1.855626 2.383844 15 1 0 1.724878 2.711380 0.439087 16 1 0 2.722813 1.611160 -1.109113 17 16 0 -1.632765 0.038128 -0.422565 18 8 0 -0.763336 -0.851360 -1.207929 19 8 0 -1.975083 1.409515 -0.612989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341389 0.000000 3 C 2.491460 1.487215 0.000000 4 C 2.978256 2.499178 1.339976 0.000000 5 H 2.668180 2.191859 3.481316 4.664498 0.000000 6 H 1.079964 2.134592 3.489527 4.058203 2.482961 7 C 2.460432 1.479323 2.505084 3.771531 1.090349 8 C 3.775282 2.511371 1.487792 2.458049 3.836706 9 H 4.058783 3.496620 2.135909 1.080583 5.604615 10 C 4.202351 2.882379 2.488632 3.656023 3.410731 11 C 3.659349 2.477648 2.866656 4.182876 2.155014 12 H 4.670149 3.488728 2.211583 2.687759 4.908412 13 H 5.275307 3.963171 3.461791 4.503827 4.306131 14 H 4.512875 3.454320 3.953172 5.260878 2.492943 15 H 1.079666 2.138076 2.780075 2.748467 3.747131 16 H 2.749631 2.790114 2.135756 1.081611 4.960384 17 S 3.633798 2.730175 3.041426 4.105501 2.798724 18 O 4.083952 2.942730 2.496022 3.442705 3.710533 19 O 3.446171 3.057346 3.640469 4.449595 3.132358 6 7 8 9 10 6 H 0.000000 7 C 2.728461 0.000000 8 C 4.645837 2.750315 0.000000 9 H 5.138723 4.640525 2.721829 0.000000 10 C 4.853180 2.418421 1.392609 4.018491 0.000000 11 C 4.029766 1.386718 2.401849 4.829619 1.410050 12 H 5.608399 3.828149 1.091745 2.504505 2.166934 13 H 5.906663 3.399882 2.160788 4.677457 1.084428 14 H 4.694585 2.155784 3.387453 5.887302 2.164696 15 H 1.801015 3.466613 4.233254 3.778052 4.900376 16 H 3.777839 4.232967 3.467282 1.803829 4.572941 17 S 4.030632 2.330319 2.950049 4.741055 3.147669 18 O 4.773949 2.865154 1.916737 3.795409 2.481693 19 O 3.658603 3.009849 4.028761 5.193495 4.414021 11 12 13 14 15 11 C 0.000000 12 H 3.397187 0.000000 13 H 2.170751 2.512749 0.000000 14 H 1.090434 4.296277 2.493954 0.000000 15 H 4.573267 4.967265 5.956749 5.487449 0.000000 16 H 4.885010 3.767412 5.479648 5.946151 2.145526 17 S 2.844942 3.636309 3.953352 3.535419 4.377498 18 O 2.891962 2.300977 3.156584 3.732498 4.647255 19 O 3.953694 4.696126 5.309099 4.636104 4.060964 16 17 18 19 16 H 0.000000 17 S 4.681542 0.000000 18 O 4.269309 1.471018 0.000000 19 O 4.728322 1.426235 2.633219 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.090116 -2.074521 0.972276 2 6 0 -0.767118 -0.804468 0.685987 3 6 0 -1.414407 -0.019787 -0.398957 4 6 0 -2.391675 -0.488740 -1.186717 5 1 0 0.819534 -0.665560 2.191805 6 1 0 -0.617232 -2.643773 1.758822 7 6 0 0.263236 -0.078570 1.460480 8 6 0 -0.920922 1.375474 -0.551424 9 1 0 -2.852448 0.089930 -1.974427 10 6 0 -0.433264 2.055806 0.561544 11 6 0 0.186303 1.300957 1.578688 12 1 0 -1.217337 1.914125 -1.453588 13 1 0 -0.389884 3.139237 0.578240 14 1 0 0.703819 1.816956 2.387989 15 1 0 -1.841730 -2.636174 0.438140 16 1 0 -2.797700 -1.487613 -1.101409 17 16 0 1.625554 -0.108938 -0.429904 18 8 0 0.792245 0.820619 -1.207987 19 8 0 1.906740 -1.493247 -0.626809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2940331 1.1005154 0.9355738 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4926221867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999709 0.012000 0.008226 0.019223 Ang= 2.76 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) = 0.955663429897E-02 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201498 -0.000070445 -0.000091236 2 6 -0.000249394 0.000112962 -0.000376390 3 6 0.000577952 -0.000120175 0.000511946 4 6 -0.000255969 0.000238644 -0.000086901 5 1 -0.000017014 0.000002288 0.000020628 6 1 -0.000004832 0.000008882 0.000004403 7 6 -0.000107295 0.000633716 0.000167665 8 6 0.000239159 0.000137037 0.000169793 9 1 -0.000001950 0.000000168 -0.000008663 10 6 -0.000246918 -0.000262717 -0.000159337 11 6 -0.000200344 -0.000062134 0.000035991 12 1 -0.000177855 0.000077629 -0.000042368 13 1 -0.000020077 -0.000029639 -0.000001724 14 1 0.000026770 -0.000008899 -0.000000895 15 1 -0.000058905 -0.000003847 -0.000011227 16 1 0.000013759 -0.000037246 0.000018305 17 16 0.000407644 -0.000389351 0.000292119 18 8 -0.000297977 -0.000054192 -0.000699378 19 8 0.000171748 -0.000172683 0.000257270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000699378 RMS 0.000226151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002587956 RMS 0.000349637 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06092 0.00243 0.00863 0.01031 0.01175 Eigenvalues --- 0.01671 0.01790 0.01893 0.01987 0.02192 Eigenvalues --- 0.02479 0.02957 0.03993 0.04414 0.04562 Eigenvalues --- 0.05100 0.06866 0.07895 0.08521 0.08578 Eigenvalues --- 0.08608 0.10194 0.10445 0.10684 0.10803 Eigenvalues --- 0.10912 0.13790 0.14615 0.14870 0.15812 Eigenvalues --- 0.18039 0.20408 0.26025 0.26403 0.26848 Eigenvalues --- 0.26904 0.27277 0.27934 0.28012 0.28070 Eigenvalues --- 0.30945 0.36994 0.37575 0.39303 0.45802 Eigenvalues --- 0.50367 0.57430 0.61743 0.73212 0.75636 Eigenvalues --- 0.77381 Eigenvectors required to have negative eigenvalues: R14 D12 D23 D27 D10 1 -0.77715 0.20535 -0.19578 0.18732 0.17338 R18 D24 D17 D28 R15 1 0.17278 -0.16326 -0.16205 0.13880 -0.13705 RFO step: Lambda0=1.157980916D-06 Lambda=-4.35760831D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00587360 RMS(Int)= 0.00003243 Iteration 2 RMS(Cart)= 0.00006267 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53486 -0.00006 0.00000 -0.00002 -0.00002 2.53483 R2 2.04084 0.00001 0.00000 0.00014 0.00014 2.04097 R3 2.04027 -0.00004 0.00000 -0.00012 -0.00012 2.04015 R4 2.81043 -0.00021 0.00000 -0.00043 -0.00043 2.81000 R5 2.79552 0.00000 0.00000 0.00017 0.00016 2.79568 R6 2.53219 -0.00005 0.00000 -0.00001 -0.00001 2.53218 R7 2.81152 0.00024 0.00000 -0.00017 -0.00017 2.81135 R8 2.04201 0.00001 0.00000 0.00007 0.00007 2.04208 R9 2.04395 -0.00003 0.00000 -0.00009 -0.00009 2.04385 R10 2.06046 0.00002 0.00000 0.00017 0.00017 2.06063 R11 2.62052 0.00052 0.00000 0.00100 0.00100 2.62151 R12 2.63165 0.00014 0.00000 0.00052 0.00052 2.63217 R13 2.06310 -0.00005 0.00000 -0.00006 -0.00006 2.06304 R14 3.62211 -0.00036 0.00000 0.00157 0.00157 3.62367 R15 2.66461 0.00052 0.00000 -0.00011 -0.00011 2.66450 R16 2.04927 0.00003 0.00000 0.00001 0.00001 2.04929 R17 2.06062 -0.00001 0.00000 -0.00002 -0.00002 2.06060 R18 2.77982 -0.00039 0.00000 0.00098 0.00098 2.78080 R19 2.69519 -0.00024 0.00000 0.00013 0.00013 2.69533 A1 2.15205 0.00000 0.00000 -0.00011 -0.00012 2.15194 A2 2.15866 0.00000 0.00000 0.00016 0.00016 2.15882 A3 1.97244 0.00000 0.00000 -0.00006 -0.00006 1.97238 A4 2.15370 -0.00023 0.00000 -0.00097 -0.00097 2.15274 A5 2.11832 0.00019 0.00000 0.00057 0.00057 2.11889 A6 2.01106 0.00004 0.00000 0.00038 0.00038 2.01144 A7 2.16717 -0.00032 0.00000 -0.00083 -0.00084 2.16633 A8 2.00998 0.00026 0.00000 0.00004 0.00003 2.01001 A9 2.10582 0.00006 0.00000 0.00096 0.00095 2.10677 A10 2.15571 0.00000 0.00000 -0.00010 -0.00010 2.15561 A11 2.15389 0.00000 0.00000 0.00011 0.00011 2.15400 A12 1.97358 0.00000 0.00000 0.00000 0.00000 1.97357 A13 2.02901 0.00009 0.00000 -0.00003 -0.00003 2.02898 A14 2.08764 -0.00014 0.00000 0.00039 0.00039 2.08803 A15 2.10214 0.00007 0.00000 -0.00002 -0.00002 2.10211 A16 2.08564 -0.00001 0.00000 0.00066 0.00066 2.08630 A17 2.04578 -0.00019 0.00000 0.00011 0.00011 2.04589 A18 1.63092 0.00033 0.00000 0.00155 0.00155 1.63248 A19 2.11117 0.00026 0.00000 0.00017 0.00017 2.11134 A20 1.67317 -0.00066 0.00000 0.00054 0.00054 1.67371 A21 1.67341 0.00013 0.00000 -0.00520 -0.00520 1.66821 A22 2.05877 -0.00024 0.00000 -0.00007 -0.00007 2.05870 A23 2.11110 0.00012 0.00000 0.00006 0.00006 2.11116 A24 2.10152 0.00012 0.00000 0.00024 0.00024 2.10176 A25 2.08914 0.00017 0.00000 0.00016 0.00015 2.08930 A26 2.10329 -0.00006 0.00000 -0.00018 -0.00017 2.10312 A27 2.08356 -0.00009 0.00000 0.00001 0.00001 2.08357 A28 2.28101 0.00032 0.00000 0.00013 0.00013 2.28114 A29 2.10373 -0.00259 0.00000 -0.00773 -0.00773 2.09600 D1 3.13868 -0.00002 0.00000 0.00006 0.00006 3.13873 D2 -0.01889 0.00002 0.00000 -0.00093 -0.00093 -0.01982 D3 0.00572 0.00002 0.00000 0.00179 0.00179 0.00751 D4 3.13134 0.00006 0.00000 0.00081 0.00081 3.13215 D5 0.01547 -0.00023 0.00000 -0.00471 -0.00471 0.01076 D6 3.13518 -0.00003 0.00000 0.00457 0.00457 3.13974 D7 -3.11105 -0.00027 0.00000 -0.00379 -0.00378 -3.11483 D8 0.00866 -0.00007 0.00000 0.00549 0.00549 0.01415 D9 0.11934 -0.00004 0.00000 -0.00307 -0.00307 0.11627 D10 -2.64639 -0.00012 0.00000 -0.00400 -0.00400 -2.65038 D11 -3.03699 0.00000 0.00000 -0.00399 -0.00399 -3.04099 D12 0.48047 -0.00009 0.00000 -0.00492 -0.00492 0.47555 D13 -3.13795 0.00011 0.00000 0.00466 0.00466 -3.13328 D14 -0.00059 0.00013 0.00000 0.00688 0.00688 0.00629 D15 0.02667 -0.00010 0.00000 -0.00509 -0.00509 0.02159 D16 -3.11915 -0.00008 0.00000 -0.00287 -0.00287 -3.12202 D17 -0.51125 0.00005 0.00000 -0.00178 -0.00178 -0.51303 D18 2.92949 -0.00023 0.00000 -0.00521 -0.00521 2.92428 D19 1.21181 -0.00053 0.00000 -0.00015 -0.00015 1.21167 D20 2.60929 0.00023 0.00000 0.00712 0.00712 2.61642 D21 -0.23315 -0.00004 0.00000 0.00369 0.00370 -0.22945 D22 -1.95083 -0.00034 0.00000 0.00875 0.00876 -1.94207 D23 -0.49137 0.00012 0.00000 -0.00025 -0.00025 -0.49162 D24 2.77956 0.00005 0.00000 -0.00015 -0.00015 2.77941 D25 3.04203 0.00003 0.00000 -0.00122 -0.00122 3.04081 D26 0.02977 -0.00004 0.00000 -0.00111 -0.00111 0.02866 D27 0.53573 -0.00013 0.00000 -0.00357 -0.00357 0.53215 D28 -2.76963 -0.00010 0.00000 -0.00193 -0.00193 -2.77156 D29 -2.91647 0.00007 0.00000 -0.00002 -0.00002 -2.91649 D30 0.06136 0.00010 0.00000 0.00162 0.00162 0.06298 D31 -1.16294 -0.00013 0.00000 -0.00581 -0.00581 -1.16875 D32 1.81489 -0.00010 0.00000 -0.00417 -0.00417 1.81072 D33 -0.96516 -0.00054 0.00000 -0.01302 -0.01302 -0.97818 D34 1.13162 -0.00059 0.00000 -0.01204 -0.01204 1.11959 D35 -3.02160 -0.00041 0.00000 -0.01272 -0.01272 -3.03432 D36 -0.02670 -0.00003 0.00000 0.00460 0.00460 -0.02211 D37 2.98703 0.00004 0.00000 0.00448 0.00448 2.99151 D38 -3.00547 -0.00006 0.00000 0.00298 0.00298 -3.00249 D39 0.00826 0.00001 0.00000 0.00286 0.00286 0.01113 D40 1.83925 -0.00047 0.00000 0.00672 0.00672 1.84597 Item Value Threshold Converged? Maximum Force 0.002588 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.034843 0.001800 NO RMS Displacement 0.005887 0.001200 NO Predicted change in Energy=-2.123448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001271 2.116910 0.971210 2 6 0 0.733482 0.834198 0.684455 3 6 0 1.412572 0.080815 -0.402922 4 6 0 2.362665 0.596461 -1.194730 5 1 0 -0.838689 0.622310 2.197133 6 1 0 0.505744 2.664163 1.759528 7 6 0 -0.261283 0.062148 1.461010 8 6 0 0.976874 -1.332887 -0.560649 9 1 0 2.844552 0.041910 -1.987195 10 6 0 0.519102 -2.038289 0.549747 11 6 0 -0.125937 -1.313919 1.573121 12 1 0 1.291111 -1.854133 -1.466959 13 1 0 0.518932 -3.122670 0.560617 14 1 0 -0.617119 -1.854175 2.382990 15 1 0 1.725083 2.711948 0.434959 16 1 0 2.724681 1.611857 -1.107048 17 16 0 -1.630052 0.029480 -0.419357 18 8 0 -0.759050 -0.849140 -1.216101 19 8 0 -1.977448 1.401693 -0.594551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341376 0.000000 3 C 2.490601 1.486990 0.000000 4 C 2.975980 2.498418 1.339973 0.000000 5 H 2.668739 2.191988 3.481620 4.664126 0.000000 6 H 1.080036 2.134577 3.488871 4.056007 2.483578 7 C 2.460893 1.479411 2.505271 3.771412 1.090438 8 C 3.774691 2.511132 1.487705 2.458630 3.837242 9 H 4.056535 3.496005 2.135884 1.080622 5.604617 10 C 4.204260 2.883624 2.489271 3.658392 3.411197 11 C 3.661077 2.478454 2.866538 4.183742 2.155549 12 H 4.668818 3.488073 2.211549 2.688447 4.908603 13 H 5.277731 3.964615 3.462559 4.506943 4.306529 14 H 4.514624 3.454923 3.952865 5.261636 2.493314 15 H 1.079602 2.138099 2.778951 2.745484 3.747636 16 H 2.746703 2.789106 2.135770 1.081560 4.959276 17 S 3.635231 2.729884 3.043101 4.106636 2.797091 18 O 4.084179 2.945063 2.498403 3.440250 3.717751 19 O 3.440336 3.050746 3.643306 4.454795 3.114114 6 7 8 9 10 6 H 0.000000 7 C 2.729089 0.000000 8 C 4.645600 2.750684 0.000000 9 H 5.136553 4.640769 2.722742 0.000000 10 C 4.855596 2.418933 1.392884 4.021321 0.000000 11 C 4.032234 1.387245 2.401984 4.830935 1.409994 12 H 5.607318 3.828192 1.091713 2.505755 2.167259 13 H 5.909738 3.400369 2.161081 4.681284 1.084435 14 H 4.697330 2.156145 3.387856 5.888704 2.164643 15 H 1.800988 3.466969 4.232227 3.774804 4.902277 16 H 3.774691 4.232316 3.467694 1.803819 4.575272 17 S 4.031218 2.326021 2.944838 4.741346 3.135872 18 O 4.774659 2.871435 1.917566 3.791372 2.483137 19 O 3.647158 2.994150 4.025804 5.200015 4.401779 11 12 13 14 15 11 C 0.000000 12 H 3.397343 0.000000 13 H 2.170852 2.513267 0.000000 14 H 1.090424 4.296911 2.494140 0.000000 15 H 4.574855 4.965351 5.959309 5.489100 0.000000 16 H 4.885642 3.767990 5.482899 5.946543 2.141770 17 S 2.834969 3.630242 3.938849 3.525243 4.379774 18 O 2.897691 2.296975 3.155773 3.739479 4.645241 19 O 3.937187 4.695207 5.294921 4.617025 4.060221 16 17 18 19 16 H 0.000000 17 S 4.684073 0.000000 18 O 4.266706 1.471537 0.000000 19 O 4.734642 1.426305 2.633831 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.112980 -2.070162 0.957071 2 6 0 -0.774745 -0.801613 0.681988 3 6 0 -1.420212 0.002376 -0.389512 4 6 0 -2.406248 -0.448444 -1.176927 5 1 0 0.822039 -0.698300 2.180126 6 1 0 -0.641896 -2.654285 1.733832 7 6 0 0.270479 -0.097211 1.456572 8 6 0 -0.905532 1.390520 -0.535892 9 1 0 -2.863337 0.142231 -1.957898 10 6 0 -0.396884 2.055236 0.577461 11 6 0 0.215619 1.282925 1.585657 12 1 0 -1.198310 1.939679 -1.432856 13 1 0 -0.334244 3.137613 0.600578 14 1 0 0.745122 1.784434 2.396298 15 1 0 -1.875134 -2.616262 0.421874 16 1 0 -2.825165 -1.442362 -1.096869 17 16 0 1.620013 -0.120794 -0.437782 18 8 0 0.793065 0.815775 -1.215225 19 8 0 1.886153 -1.508501 -0.632159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957784 1.1015274 0.9362780 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5543291712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.003720 -0.002418 0.006388 Ang= -0.89 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) = 0.953542757838E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000664 0.000002712 0.000001183 2 6 0.000015050 -0.000008361 0.000003089 3 6 -0.000018460 0.000007383 -0.000002766 4 6 0.000005500 -0.000000360 0.000001636 5 1 0.000000325 0.000001416 0.000003887 6 1 0.000000430 0.000000121 0.000000559 7 6 -0.000010405 0.000031295 -0.000017461 8 6 -0.000001072 0.000019631 -0.000020040 9 1 0.000000242 0.000000190 0.000000006 10 6 -0.000023361 -0.000010163 0.000015655 11 6 0.000004266 -0.000030095 -0.000003618 12 1 0.000009388 0.000003255 -0.000000217 13 1 0.000005437 -0.000001671 0.000003169 14 1 -0.000000657 -0.000000353 0.000000096 15 1 -0.000000132 0.000000791 0.000000075 16 1 -0.000000951 0.000000524 -0.000002081 17 16 -0.000009791 0.000014528 0.000009873 18 8 0.000017069 -0.000032532 0.000000293 19 8 0.000006459 0.000001689 0.000006663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032532 RMS 0.000010900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045418 RMS 0.000008621 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06726 0.00238 0.00956 0.01054 0.01170 Eigenvalues --- 0.01647 0.01772 0.01882 0.01984 0.02182 Eigenvalues --- 0.02510 0.02984 0.04015 0.04409 0.04563 Eigenvalues --- 0.05102 0.06909 0.07921 0.08529 0.08590 Eigenvalues --- 0.08647 0.10194 0.10446 0.10684 0.10804 Eigenvalues --- 0.10913 0.13796 0.14625 0.14870 0.15835 Eigenvalues --- 0.18046 0.20490 0.26026 0.26408 0.26848 Eigenvalues --- 0.26904 0.27280 0.27934 0.28014 0.28072 Eigenvalues --- 0.31123 0.37005 0.37588 0.39300 0.45803 Eigenvalues --- 0.50378 0.57432 0.61866 0.73308 0.75640 Eigenvalues --- 0.77395 Eigenvectors required to have negative eigenvalues: R14 D12 R18 D23 D27 1 -0.77380 0.19620 0.19497 -0.19433 0.17519 D24 D10 D17 R15 R12 1 -0.16300 0.15954 -0.15828 -0.15014 0.13990 RFO step: Lambda0=1.855328581D-08 Lambda=-7.74607181D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087265 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53483 0.00000 0.00000 0.00001 0.00001 2.53484 R2 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R3 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R4 2.81000 -0.00001 0.00000 -0.00004 -0.00004 2.80996 R5 2.79568 0.00000 0.00000 -0.00001 -0.00001 2.79567 R6 2.53218 0.00000 0.00000 0.00003 0.00003 2.53221 R7 2.81135 0.00000 0.00000 -0.00003 -0.00003 2.81132 R8 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R9 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R10 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R11 2.62151 0.00003 0.00000 0.00001 0.00001 2.62152 R12 2.63217 0.00002 0.00000 -0.00003 -0.00003 2.63214 R13 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R14 3.62367 -0.00002 0.00000 0.00054 0.00054 3.62421 R15 2.66450 -0.00001 0.00000 0.00004 0.00004 2.66454 R16 2.04929 0.00000 0.00000 0.00001 0.00001 2.04929 R17 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R18 2.78080 0.00002 0.00000 -0.00003 -0.00003 2.78077 R19 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 A1 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A2 2.15882 0.00000 0.00000 0.00001 0.00001 2.15883 A3 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A4 2.15274 0.00000 0.00000 0.00004 0.00004 2.15278 A5 2.11889 0.00000 0.00000 -0.00004 -0.00004 2.11886 A6 2.01144 0.00000 0.00000 -0.00001 -0.00001 2.01143 A7 2.16633 0.00000 0.00000 -0.00003 -0.00003 2.16631 A8 2.01001 0.00000 0.00000 0.00007 0.00007 2.01008 A9 2.10677 0.00000 0.00000 -0.00005 -0.00005 2.10673 A10 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A11 2.15400 0.00000 0.00000 0.00001 0.00001 2.15401 A12 1.97357 0.00000 0.00000 -0.00001 -0.00001 1.97356 A13 2.02898 0.00000 0.00000 0.00001 0.00001 2.02899 A14 2.08803 0.00000 0.00000 -0.00004 -0.00004 2.08799 A15 2.10211 0.00000 0.00000 0.00001 0.00001 2.10212 A16 2.08630 0.00001 0.00000 0.00017 0.00017 2.08647 A17 2.04589 -0.00001 0.00000 -0.00011 -0.00011 2.04578 A18 1.63248 0.00000 0.00000 -0.00007 -0.00007 1.63240 A19 2.11134 0.00000 0.00000 0.00002 0.00002 2.11136 A20 1.67371 -0.00002 0.00000 -0.00034 -0.00034 1.67337 A21 1.66821 0.00001 0.00000 0.00018 0.00018 1.66839 A22 2.05870 -0.00001 0.00000 0.00001 0.00001 2.05871 A23 2.11116 0.00000 0.00000 0.00001 0.00001 2.11118 A24 2.10176 0.00000 0.00000 -0.00001 -0.00001 2.10175 A25 2.08930 0.00000 0.00000 0.00001 0.00001 2.08930 A26 2.10312 0.00000 0.00000 0.00001 0.00001 2.10313 A27 2.08357 0.00000 0.00000 -0.00002 -0.00002 2.08355 A28 2.28114 0.00000 0.00000 -0.00002 -0.00002 2.28111 A29 2.09600 -0.00005 0.00000 -0.00019 -0.00019 2.09580 D1 3.13873 0.00000 0.00000 0.00002 0.00002 3.13875 D2 -0.01982 0.00000 0.00000 -0.00003 -0.00003 -0.01985 D3 0.00751 0.00000 0.00000 -0.00002 -0.00002 0.00750 D4 3.13215 0.00000 0.00000 -0.00007 -0.00007 3.13208 D5 0.01076 0.00000 0.00000 -0.00118 -0.00118 0.00958 D6 3.13974 0.00000 0.00000 -0.00125 -0.00125 3.13849 D7 -3.11483 -0.00001 0.00000 -0.00114 -0.00114 -3.11597 D8 0.01415 -0.00001 0.00000 -0.00120 -0.00120 0.01295 D9 0.11627 0.00000 0.00000 0.00068 0.00068 0.11695 D10 -2.65038 0.00000 0.00000 0.00072 0.00072 -2.64967 D11 -3.04099 0.00000 0.00000 0.00064 0.00064 -3.04035 D12 0.47555 0.00001 0.00000 0.00067 0.00067 0.47622 D13 -3.13328 0.00000 0.00000 -0.00011 -0.00011 -3.13339 D14 0.00629 0.00000 0.00000 -0.00022 -0.00022 0.00608 D15 0.02159 0.00000 0.00000 -0.00004 -0.00004 0.02155 D16 -3.12202 0.00000 0.00000 -0.00015 -0.00015 -3.12217 D17 -0.51303 0.00000 0.00000 0.00108 0.00108 -0.51195 D18 2.92428 0.00000 0.00000 0.00082 0.00082 2.92510 D19 1.21167 -0.00001 0.00000 0.00067 0.00067 1.21233 D20 2.61642 0.00000 0.00000 0.00101 0.00101 2.61743 D21 -0.22945 0.00000 0.00000 0.00076 0.00076 -0.22870 D22 -1.94207 -0.00002 0.00000 0.00060 0.00060 -1.94147 D23 -0.49162 0.00000 0.00000 0.00012 0.00012 -0.49151 D24 2.77941 0.00000 0.00000 0.00011 0.00011 2.77952 D25 3.04081 0.00000 0.00000 0.00015 0.00015 3.04097 D26 0.02866 0.00000 0.00000 0.00014 0.00014 0.02880 D27 0.53215 0.00000 0.00000 -0.00032 -0.00032 0.53183 D28 -2.77156 0.00000 0.00000 -0.00022 -0.00022 -2.77178 D29 -2.91649 0.00000 0.00000 -0.00007 -0.00007 -2.91656 D30 0.06298 0.00000 0.00000 0.00002 0.00002 0.06301 D31 -1.16875 0.00000 0.00000 -0.00007 -0.00007 -1.16882 D32 1.81072 0.00001 0.00000 0.00003 0.00003 1.81075 D33 -0.97818 0.00000 0.00000 0.00080 0.00080 -0.97738 D34 1.11959 0.00000 0.00000 0.00091 0.00091 1.12050 D35 -3.03432 0.00000 0.00000 0.00090 0.00090 -3.03342 D36 -0.02211 0.00000 0.00000 -0.00027 -0.00027 -0.02238 D37 2.99151 0.00000 0.00000 -0.00026 -0.00026 2.99124 D38 -3.00249 0.00000 0.00000 -0.00037 -0.00037 -3.00286 D39 0.01113 0.00000 0.00000 -0.00036 -0.00036 0.01077 D40 1.84597 -0.00002 0.00000 -0.00120 -0.00120 1.84477 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002641 0.001800 NO RMS Displacement 0.000873 0.001200 YES Predicted change in Energy=-2.945424D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001882 2.116660 0.971958 2 6 0 0.733549 0.834181 0.684648 3 6 0 1.412325 0.080919 -0.402978 4 6 0 2.361776 0.596864 -1.195383 5 1 0 -0.839183 0.622507 2.196787 6 1 0 0.506557 2.663787 1.760490 7 6 0 -0.261558 0.062263 1.460890 8 6 0 0.977243 -1.333004 -0.560270 9 1 0 2.843527 0.042379 -1.987979 10 6 0 0.519207 -2.038266 0.550086 11 6 0 -0.126310 -1.313808 1.573128 12 1 0 1.291941 -1.854355 -1.466359 13 1 0 0.519282 -3.122649 0.561204 14 1 0 -0.617889 -1.854019 2.382786 15 1 0 1.725993 2.711610 0.436013 16 1 0 2.723284 1.612482 -1.108169 17 16 0 -1.629826 0.029364 -0.419914 18 8 0 -0.759069 -0.850003 -1.216073 19 8 0 -1.976239 1.401767 -0.595609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341380 0.000000 3 C 2.490613 1.486966 0.000000 4 C 2.975981 2.498392 1.339986 0.000000 5 H 2.668748 2.191998 3.481578 4.664077 0.000000 6 H 1.080036 2.134577 3.488870 4.056007 2.483585 7 C 2.460870 1.479407 2.505241 3.771401 1.090444 8 C 3.774720 2.511154 1.487688 2.458595 3.837289 9 H 4.056541 3.495983 2.135897 1.080623 5.604567 10 C 4.204088 2.883574 2.489365 3.658638 3.411240 11 C 3.660919 2.478429 2.866645 4.184005 2.155564 12 H 4.668884 3.488102 2.211460 2.688205 4.908684 13 H 5.277497 3.964549 3.462661 4.507233 4.306594 14 H 4.514463 3.454920 3.953003 5.261989 2.493341 15 H 1.079602 2.138107 2.778997 2.745510 3.747639 16 H 2.746698 2.789084 2.135788 1.081561 4.959229 17 S 3.635931 2.730079 3.042635 4.105642 2.797152 18 O 4.085281 2.945696 2.498538 3.439989 3.717839 19 O 3.440573 3.050272 3.641993 4.452636 3.114100 6 7 8 9 10 6 H 0.000000 7 C 2.729045 0.000000 8 C 4.645622 2.750724 0.000000 9 H 5.136558 4.640759 2.722692 0.000000 10 C 4.855362 2.418962 1.392868 4.021607 0.000000 11 C 4.031983 1.387250 2.401995 4.831217 1.410016 12 H 5.607404 3.828259 1.091714 2.505415 2.167254 13 H 5.909424 3.400413 2.161078 4.681650 1.084440 14 H 4.697042 2.156154 3.387843 5.889084 2.164653 15 H 1.800986 3.466954 4.232269 3.774839 4.902108 16 H 3.774695 4.232319 3.467671 1.803814 4.575557 17 S 4.032180 2.326083 2.944920 4.740242 3.135975 18 O 4.775820 2.871564 1.917850 3.790895 2.482998 19 O 3.648036 2.993925 4.025329 5.197766 4.401556 11 12 13 14 15 11 C 0.000000 12 H 3.397367 0.000000 13 H 2.170871 2.513281 0.000000 14 H 1.090424 4.296902 2.494141 0.000000 15 H 4.574718 4.965425 5.959060 5.488959 0.000000 16 H 4.885971 3.767757 5.483237 5.947002 2.141768 17 S 2.834940 3.630451 3.939092 3.525092 4.380476 18 O 2.897437 2.297392 3.155601 3.738953 4.646505 19 O 3.937005 4.694842 5.294920 4.616936 4.060351 16 17 18 19 16 H 0.000000 17 S 4.682897 0.000000 18 O 4.266410 1.471521 0.000000 19 O 4.732085 1.426310 2.633809 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116421 -2.068413 0.957852 2 6 0 -0.775961 -0.800589 0.682153 3 6 0 -1.419742 0.003939 -0.389925 4 6 0 -2.405464 -0.446063 -1.178221 5 1 0 0.820988 -0.699344 2.180271 6 1 0 -0.646533 -2.652896 1.735066 7 6 0 0.270225 -0.097560 1.456679 8 6 0 -0.903850 1.391661 -0.535869 9 1 0 -2.861410 0.145016 -1.959557 10 6 0 -0.394481 2.055724 0.577524 11 6 0 0.217171 1.282659 1.585690 12 1 0 -1.196080 1.941202 -1.432778 13 1 0 -0.330719 3.138038 0.600770 14 1 0 0.747426 1.783537 2.396228 15 1 0 -1.879376 -2.613516 0.422779 16 1 0 -2.825178 -1.439684 -1.098649 17 16 0 1.619877 -0.122839 -0.437644 18 8 0 0.794675 0.815400 -1.214900 19 8 0 1.883325 -1.511035 -0.632240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954796 1.1016823 0.9364647 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5561645875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 0.000111 0.000642 Ang= 0.07 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) = 0.953540222105E-02 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000805 -0.000002465 -0.000001108 2 6 -0.000000470 0.000005093 0.000002695 3 6 0.000007028 -0.000000146 -0.000002933 4 6 -0.000003186 0.000000824 0.000000959 5 1 0.000000002 -0.000000589 -0.000001163 6 1 0.000000044 -0.000000123 -0.000000095 7 6 -0.000001865 -0.000002773 0.000000248 8 6 0.000001208 -0.000002290 -0.000002014 9 1 -0.000000159 -0.000000124 -0.000000049 10 6 -0.000003225 0.000000491 0.000003054 11 6 0.000001240 -0.000001451 -0.000000677 12 1 0.000000452 -0.000001775 0.000000671 13 1 0.000000433 0.000000559 0.000000147 14 1 0.000001502 0.000000403 0.000000605 15 1 -0.000000343 -0.000000374 -0.000000200 16 1 -0.000000022 -0.000000165 0.000000709 17 16 -0.000006036 0.000002431 0.000006073 18 8 0.000004227 0.000001231 -0.000004390 19 8 -0.000001634 0.000001244 -0.000002532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007028 RMS 0.000002277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012328 RMS 0.000002101 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06768 0.00172 0.00946 0.01100 0.01129 Eigenvalues --- 0.01635 0.01760 0.01876 0.01968 0.02106 Eigenvalues --- 0.02349 0.02957 0.04010 0.04409 0.04553 Eigenvalues --- 0.05333 0.06938 0.07965 0.08432 0.08542 Eigenvalues --- 0.08601 0.10202 0.10445 0.10685 0.10804 Eigenvalues --- 0.10913 0.13795 0.14649 0.14871 0.15841 Eigenvalues --- 0.18048 0.20699 0.26028 0.26398 0.26848 Eigenvalues --- 0.26904 0.27276 0.27934 0.28017 0.28075 Eigenvalues --- 0.31000 0.37027 0.37583 0.39305 0.45803 Eigenvalues --- 0.50379 0.57436 0.61916 0.73288 0.75640 Eigenvalues --- 0.77388 Eigenvectors required to have negative eigenvalues: R14 R18 D12 D23 D27 1 -0.78146 0.19667 0.19081 -0.19023 0.16587 D24 R15 D17 D10 R12 1 -0.16003 -0.15139 -0.15092 0.14677 0.14079 RFO step: Lambda0=5.791429836D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53484 0.00000 0.00000 -0.00001 -0.00001 2.53484 R2 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R3 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R4 2.80996 0.00000 0.00000 0.00001 0.00001 2.80997 R5 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R6 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53220 R7 2.81132 0.00000 0.00000 0.00000 0.00000 2.81132 R8 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R9 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R10 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R11 2.62152 0.00000 0.00000 0.00000 0.00000 2.62153 R12 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R13 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R14 3.62421 0.00000 0.00000 0.00007 0.00007 3.62428 R15 2.66454 0.00000 0.00000 -0.00001 -0.00001 2.66453 R16 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R17 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R18 2.78077 0.00001 0.00000 0.00003 0.00003 2.78080 R19 2.69534 0.00000 0.00000 0.00001 0.00001 2.69534 A1 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A2 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A3 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A4 2.15278 0.00000 0.00000 -0.00001 -0.00001 2.15277 A5 2.11886 0.00000 0.00000 0.00001 0.00001 2.11886 A6 2.01143 0.00000 0.00000 0.00000 0.00000 2.01144 A7 2.16631 0.00000 0.00000 -0.00001 -0.00001 2.16630 A8 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A9 2.10673 0.00000 0.00000 0.00002 0.00002 2.10675 A10 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A11 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A12 1.97356 0.00000 0.00000 0.00000 0.00000 1.97357 A13 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A14 2.08799 0.00000 0.00000 -0.00002 -0.00002 2.08797 A15 2.10212 0.00000 0.00000 0.00000 0.00000 2.10212 A16 2.08647 0.00000 0.00000 0.00001 0.00001 2.08648 A17 2.04578 0.00000 0.00000 0.00002 0.00002 2.04580 A18 1.63240 0.00000 0.00000 -0.00008 -0.00008 1.63233 A19 2.11136 0.00000 0.00000 -0.00002 -0.00002 2.11134 A20 1.67337 0.00000 0.00000 0.00002 0.00002 1.67339 A21 1.66839 0.00000 0.00000 0.00003 0.00003 1.66842 A22 2.05871 0.00000 0.00000 0.00001 0.00001 2.05872 A23 2.11118 0.00000 0.00000 -0.00001 -0.00001 2.11117 A24 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A25 2.08930 0.00000 0.00000 -0.00001 -0.00001 2.08929 A26 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A27 2.08355 0.00000 0.00000 0.00001 0.00001 2.08357 A28 2.28111 0.00000 0.00000 -0.00005 -0.00005 2.28106 A29 2.09580 0.00001 0.00000 0.00003 0.00003 2.09583 D1 3.13875 0.00000 0.00000 0.00001 0.00001 3.13876 D2 -0.01985 0.00000 0.00000 -0.00001 -0.00001 -0.01986 D3 0.00750 0.00000 0.00000 0.00001 0.00001 0.00750 D4 3.13208 0.00000 0.00000 -0.00001 -0.00001 3.13207 D5 0.00958 0.00000 0.00000 -0.00019 -0.00019 0.00939 D6 3.13849 0.00000 0.00000 -0.00010 -0.00010 3.13839 D7 -3.11597 0.00000 0.00000 -0.00017 -0.00017 -3.11614 D8 0.01295 0.00000 0.00000 -0.00008 -0.00008 0.01286 D9 0.11695 0.00000 0.00000 0.00006 0.00006 0.11700 D10 -2.64967 0.00000 0.00000 0.00011 0.00011 -2.64955 D11 -3.04035 0.00000 0.00000 0.00004 0.00004 -3.04031 D12 0.47622 0.00000 0.00000 0.00010 0.00010 0.47632 D13 -3.13339 0.00000 0.00000 0.00005 0.00005 -3.13334 D14 0.00608 0.00000 0.00000 0.00007 0.00007 0.00614 D15 0.02155 0.00000 0.00000 -0.00005 -0.00005 0.02150 D16 -3.12217 0.00000 0.00000 -0.00003 -0.00003 -3.12220 D17 -0.51195 0.00000 0.00000 0.00007 0.00007 -0.51189 D18 2.92510 0.00000 0.00000 0.00004 0.00004 2.92515 D19 1.21233 0.00000 0.00000 0.00005 0.00005 1.21238 D20 2.61743 0.00000 0.00000 0.00015 0.00015 2.61758 D21 -0.22870 0.00000 0.00000 0.00013 0.00013 -0.22857 D22 -1.94147 0.00000 0.00000 0.00013 0.00013 -1.94133 D23 -0.49151 0.00000 0.00000 -0.00008 -0.00008 -0.49159 D24 2.77952 0.00000 0.00000 -0.00011 -0.00011 2.77940 D25 3.04097 0.00000 0.00000 -0.00002 -0.00002 3.04094 D26 0.02880 0.00000 0.00000 -0.00005 -0.00005 0.02875 D27 0.53183 0.00000 0.00000 -0.00005 -0.00005 0.53179 D28 -2.77178 0.00000 0.00000 0.00000 0.00000 -2.77178 D29 -2.91656 0.00000 0.00000 -0.00002 -0.00002 -2.91658 D30 0.06301 0.00000 0.00000 0.00004 0.00004 0.06304 D31 -1.16882 0.00000 0.00000 0.00003 0.00003 -1.16879 D32 1.81075 0.00000 0.00000 0.00008 0.00008 1.81083 D33 -0.97738 0.00000 0.00000 -0.00014 -0.00014 -0.97752 D34 1.12050 0.00000 0.00000 -0.00014 -0.00014 1.12036 D35 -3.03342 0.00000 0.00000 -0.00015 -0.00015 -3.03357 D36 -0.02238 0.00000 0.00000 0.00006 0.00006 -0.02232 D37 2.99124 0.00000 0.00000 0.00009 0.00009 2.99133 D38 -3.00286 0.00000 0.00000 0.00001 0.00001 -3.00285 D39 0.01077 0.00000 0.00000 0.00004 0.00004 0.01080 D40 1.84477 0.00000 0.00000 0.00018 0.00018 1.84495 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000236 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-1.650423D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 -DE/DX = 0.0 ! ! R2 R(1,6) 1.08 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0796 -DE/DX = 0.0 ! ! R4 R(2,3) 1.487 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4794 -DE/DX = 0.0 ! ! R6 R(3,4) 1.34 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4877 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0806 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0816 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R11 R(7,11) 1.3872 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3929 -DE/DX = 0.0 ! ! R13 R(8,12) 1.0917 -DE/DX = 0.0 ! ! R14 R(8,18) 1.9178 -DE/DX = 0.0 ! ! R15 R(10,11) 1.41 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0844 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0904 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.2967 -DE/DX = 0.0 ! ! A2 A(2,1,15) 123.6919 -DE/DX = 0.0 ! ! A3 A(6,1,15) 113.0091 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.3452 -DE/DX = 0.0 ! ! A5 A(1,2,7) 121.4017 -DE/DX = 0.0 ! ! A6 A(3,2,7) 115.2466 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.1203 -DE/DX = 0.0 ! ! A8 A(2,3,8) 115.1691 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.7066 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.5075 -DE/DX = 0.0 ! ! A11 A(3,4,16) 123.4155 -DE/DX = 0.0 ! ! A12 A(9,4,16) 113.0769 -DE/DX = 0.0 ! ! A13 A(2,7,5) 116.2526 -DE/DX = 0.0 ! ! A14 A(2,7,11) 119.6331 -DE/DX = 0.0 ! ! A15 A(5,7,11) 120.4429 -DE/DX = 0.0 ! ! A16 A(3,8,10) 119.5458 -DE/DX = 0.0 ! ! A17 A(3,8,12) 117.2145 -DE/DX = 0.0 ! ! A18 A(3,8,18) 93.5298 -DE/DX = 0.0 ! ! A19 A(10,8,12) 120.9719 -DE/DX = 0.0 ! ! A20 A(10,8,18) 95.877 -DE/DX = 0.0 ! ! A21 A(12,8,18) 95.5917 -DE/DX = 0.0 ! ! A22 A(8,10,11) 117.9554 -DE/DX = 0.0 ! ! A23 A(8,10,13) 120.9614 -DE/DX = 0.0 ! ! A24 A(11,10,13) 120.4217 -DE/DX = 0.0 ! ! A25 A(7,11,10) 119.7083 -DE/DX = 0.0 ! ! A26 A(7,11,14) 120.5004 -DE/DX = 0.0 ! ! A27 A(10,11,14) 119.3788 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6982 -DE/DX = 0.0 ! ! A29 A(8,18,17) 120.0806 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.8371 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -1.1372 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 0.4294 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 179.4551 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 0.5489 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 179.8224 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) -178.5317 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 0.7418 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) 6.7006 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) -151.8147 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) -174.1993 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) 27.2854 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -179.5301 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) 0.3482 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) 1.2347 -DE/DX = 0.0 ! ! D16 D(8,3,4,16) -178.8871 -DE/DX = 0.0 ! ! D17 D(2,3,8,10) -29.3328 -DE/DX = 0.0 ! ! D18 D(2,3,8,12) 167.5961 -DE/DX = 0.0 ! ! D19 D(2,3,8,18) 69.4616 -DE/DX = 0.0 ! ! D20 D(4,3,8,10) 149.9677 -DE/DX = 0.0 ! ! D21 D(4,3,8,12) -13.1034 -DE/DX = 0.0 ! ! D22 D(4,3,8,18) -111.238 -DE/DX = 0.0 ! ! D23 D(2,7,11,10) -28.1612 -DE/DX = 0.0 ! ! D24 D(2,7,11,14) 159.2545 -DE/DX = 0.0 ! ! D25 D(5,7,11,10) 174.2345 -DE/DX = 0.0 ! ! D26 D(5,7,11,14) 1.6502 -DE/DX = 0.0 ! ! D27 D(3,8,10,11) 30.4719 -DE/DX = 0.0 ! ! D28 D(3,8,10,13) -158.8115 -DE/DX = 0.0 ! ! D29 D(12,8,10,11) -167.1066 -DE/DX = 0.0 ! ! D30 D(12,8,10,13) 3.61 -DE/DX = 0.0 ! ! D31 D(18,8,10,11) -66.9684 -DE/DX = 0.0 ! ! D32 D(18,8,10,13) 103.7482 -DE/DX = 0.0 ! ! D33 D(3,8,18,17) -55.9998 -DE/DX = 0.0 ! ! D34 D(10,8,18,17) 64.2 -DE/DX = 0.0 ! ! D35 D(12,8,18,17) -173.8021 -DE/DX = 0.0 ! ! D36 D(8,10,11,7) -1.2822 -DE/DX = 0.0 ! ! D37 D(8,10,11,14) 171.3856 -DE/DX = 0.0 ! ! D38 D(13,10,11,7) -172.0511 -DE/DX = 0.0 ! ! D39 D(13,10,11,14) 0.6168 -DE/DX = 0.0 ! ! D40 D(19,17,18,8) 105.6976 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001882 2.116660 0.971958 2 6 0 0.733549 0.834181 0.684648 3 6 0 1.412325 0.080919 -0.402978 4 6 0 2.361776 0.596864 -1.195383 5 1 0 -0.839183 0.622507 2.196787 6 1 0 0.506557 2.663787 1.760490 7 6 0 -0.261558 0.062263 1.460890 8 6 0 0.977243 -1.333004 -0.560270 9 1 0 2.843527 0.042379 -1.987979 10 6 0 0.519207 -2.038266 0.550086 11 6 0 -0.126310 -1.313808 1.573128 12 1 0 1.291941 -1.854355 -1.466359 13 1 0 0.519282 -3.122649 0.561204 14 1 0 -0.617889 -1.854019 2.382786 15 1 0 1.725993 2.711610 0.436013 16 1 0 2.723284 1.612482 -1.108169 17 16 0 -1.629826 0.029364 -0.419914 18 8 0 -0.759069 -0.850003 -1.216073 19 8 0 -1.976239 1.401767 -0.595609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341380 0.000000 3 C 2.490613 1.486966 0.000000 4 C 2.975981 2.498392 1.339986 0.000000 5 H 2.668748 2.191998 3.481578 4.664077 0.000000 6 H 1.080036 2.134577 3.488870 4.056007 2.483585 7 C 2.460870 1.479407 2.505241 3.771401 1.090444 8 C 3.774720 2.511154 1.487688 2.458595 3.837289 9 H 4.056541 3.495983 2.135897 1.080623 5.604567 10 C 4.204088 2.883574 2.489365 3.658638 3.411240 11 C 3.660919 2.478429 2.866645 4.184005 2.155564 12 H 4.668884 3.488102 2.211460 2.688205 4.908684 13 H 5.277497 3.964549 3.462661 4.507233 4.306594 14 H 4.514463 3.454920 3.953003 5.261989 2.493341 15 H 1.079602 2.138107 2.778997 2.745510 3.747639 16 H 2.746698 2.789084 2.135788 1.081561 4.959229 17 S 3.635931 2.730079 3.042635 4.105642 2.797152 18 O 4.085281 2.945696 2.498538 3.439989 3.717839 19 O 3.440573 3.050272 3.641993 4.452636 3.114100 6 7 8 9 10 6 H 0.000000 7 C 2.729045 0.000000 8 C 4.645622 2.750724 0.000000 9 H 5.136558 4.640759 2.722692 0.000000 10 C 4.855362 2.418962 1.392868 4.021607 0.000000 11 C 4.031983 1.387250 2.401995 4.831217 1.410016 12 H 5.607404 3.828259 1.091714 2.505415 2.167254 13 H 5.909424 3.400413 2.161078 4.681650 1.084440 14 H 4.697042 2.156154 3.387843 5.889084 2.164653 15 H 1.800986 3.466954 4.232269 3.774839 4.902108 16 H 3.774695 4.232319 3.467671 1.803814 4.575557 17 S 4.032180 2.326083 2.944920 4.740242 3.135975 18 O 4.775820 2.871564 1.917850 3.790895 2.482998 19 O 3.648036 2.993925 4.025329 5.197766 4.401556 11 12 13 14 15 11 C 0.000000 12 H 3.397367 0.000000 13 H 2.170871 2.513281 0.000000 14 H 1.090424 4.296902 2.494141 0.000000 15 H 4.574718 4.965425 5.959060 5.488959 0.000000 16 H 4.885971 3.767757 5.483237 5.947002 2.141768 17 S 2.834940 3.630451 3.939092 3.525092 4.380476 18 O 2.897437 2.297392 3.155601 3.738953 4.646505 19 O 3.937005 4.694842 5.294920 4.616936 4.060351 16 17 18 19 16 H 0.000000 17 S 4.682897 0.000000 18 O 4.266410 1.471521 0.000000 19 O 4.732085 1.426310 2.633809 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116421 -2.068413 0.957852 2 6 0 -0.775961 -0.800589 0.682153 3 6 0 -1.419742 0.003939 -0.389925 4 6 0 -2.405464 -0.446063 -1.178221 5 1 0 0.820988 -0.699344 2.180271 6 1 0 -0.646533 -2.652896 1.735066 7 6 0 0.270225 -0.097560 1.456679 8 6 0 -0.903850 1.391661 -0.535869 9 1 0 -2.861410 0.145016 -1.959557 10 6 0 -0.394481 2.055724 0.577524 11 6 0 0.217171 1.282659 1.585690 12 1 0 -1.196080 1.941202 -1.432778 13 1 0 -0.330719 3.138038 0.600770 14 1 0 0.747426 1.783537 2.396228 15 1 0 -1.879376 -2.613516 0.422779 16 1 0 -2.825178 -1.439684 -1.098649 17 16 0 1.619877 -0.122839 -0.437644 18 8 0 0.794675 0.815400 -1.214900 19 8 0 1.883325 -1.511035 -0.632240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954796 1.1016823 0.9364647 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23894 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.04181 -0.10383 -0.14568 -0.28324 -0.36016 2 1PX 0.01341 -0.01274 -0.01489 0.00352 -0.05871 3 1PY 0.02798 -0.06514 -0.07022 -0.08497 -0.10815 4 1PZ -0.00763 0.01555 0.01749 0.04935 -0.00808 5 2 C 1S 0.12209 -0.26231 -0.25377 -0.26369 -0.35631 6 1PX 0.03358 -0.00492 0.00987 0.11115 -0.06796 7 1PY 0.03009 -0.07158 -0.01765 0.11335 0.12600 8 1PZ -0.01255 0.01807 0.00649 0.07668 -0.13452 9 3 C 1S 0.09645 -0.29670 -0.24431 -0.34324 0.25807 10 1PX 0.03862 -0.04825 0.00091 0.09986 -0.08181 11 1PY 0.00441 -0.03579 0.00903 0.13127 0.13771 12 1PZ 0.01846 -0.03499 -0.02842 0.05446 -0.14812 13 4 C 1S 0.02796 -0.12918 -0.14400 -0.36940 0.27121 14 1PX 0.01889 -0.05783 -0.04950 -0.08635 0.05893 15 1PY 0.00558 -0.02880 -0.01938 -0.01330 0.08017 16 1PZ 0.01252 -0.04590 -0.04694 -0.07871 0.02173 17 5 H 1S 0.04512 -0.06917 -0.06750 0.04975 -0.16007 18 6 H 1S 0.01454 -0.03216 -0.04942 -0.09147 -0.15500 19 7 C 1S 0.13614 -0.25190 -0.18787 0.16745 -0.33901 20 1PX -0.00151 0.06305 0.05363 0.03938 0.04867 21 1PY 0.01139 -0.07124 -0.01116 0.16974 0.05827 22 1PZ -0.05514 0.04924 0.02277 0.03358 0.00313 23 8 C 1S 0.08536 -0.30689 -0.16305 0.07351 0.37936 24 1PX 0.02478 -0.03350 0.03790 0.08471 -0.03943 25 1PY -0.03189 0.05140 0.02829 0.11764 -0.01501 26 1PZ 0.02667 -0.07935 -0.05412 0.10505 0.00061 27 9 H 1S 0.00801 -0.04389 -0.04802 -0.13013 0.12841 28 10 C 1S 0.07805 -0.28541 -0.14945 0.33856 0.18680 29 1PX 0.00906 -0.00758 0.01283 0.05065 -0.06063 30 1PY -0.04382 0.11363 0.05612 -0.06452 -0.01344 31 1PZ -0.00472 0.01955 -0.00359 0.05451 -0.11476 32 11 C 1S 0.09750 -0.28303 -0.16294 0.39603 -0.11295 33 1PX -0.00429 0.03996 0.03123 -0.01927 -0.03164 34 1PY -0.03262 0.04336 0.03445 0.00731 0.12226 35 1PZ -0.03772 0.08730 0.03376 -0.06431 -0.04832 36 12 H 1S 0.02076 -0.09668 -0.05226 0.00664 0.17539 37 13 H 1S 0.01823 -0.08181 -0.04335 0.12602 0.07647 38 14 H 1S 0.02571 -0.08306 -0.04976 0.15432 -0.04954 39 15 H 1S 0.01221 -0.03655 -0.05409 -0.13036 -0.11569 40 16 H 1S 0.00938 -0.04275 -0.05452 -0.15694 0.07423 41 17 S 1S 0.61124 0.09348 0.11895 -0.00070 -0.01375 42 1PX -0.10429 0.14120 -0.14531 0.02204 0.02976 43 1PY -0.13462 -0.27103 0.30289 -0.02926 -0.03421 44 1PZ -0.12865 -0.01759 -0.14968 0.05175 -0.03985 45 1D 0 -0.03979 -0.02147 0.01106 -0.00166 -0.00920 46 1D+1 0.02006 -0.00939 0.03635 -0.00885 0.00191 47 1D-1 -0.01505 0.02116 -0.04636 0.00978 0.00683 48 1D+2 -0.05950 -0.04308 0.01942 -0.00414 -0.00795 49 1D-2 -0.05837 -0.00224 -0.02863 0.00222 -0.00451 50 18 O 1S 0.37404 -0.27270 0.59729 -0.10083 0.01966 51 1PX 0.09391 0.01976 0.13301 -0.02327 -0.05901 52 1PY -0.16057 0.01287 -0.12033 0.03725 0.02316 53 1PZ 0.11541 -0.08209 0.09268 0.00980 0.00277 54 19 O 1S 0.47367 0.42966 -0.33874 0.05214 0.09467 55 1PX -0.07189 -0.01588 0.00631 0.00253 0.00487 56 1PY 0.25713 0.15233 -0.07580 0.01189 0.02036 57 1PZ 0.02070 0.02007 -0.03885 0.01027 -0.00906 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71659 1 1 C 1S -0.31329 0.32633 0.18663 -0.00416 0.24493 2 1PX -0.01843 -0.05539 0.03903 0.02797 -0.09308 3 1PY 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C 1S -0.33547 -0.18359 0.25068 0.03589 0.13538 24 1PX -0.05836 0.05450 -0.02303 -0.03269 -0.13169 25 1PY -0.12473 0.14168 0.12684 0.11890 -0.20567 26 1PZ -0.05989 0.06648 -0.16671 0.07626 -0.11324 27 9 H 1S 0.16671 0.11900 0.18435 0.08557 -0.14790 28 10 C 1S -0.24214 0.32343 -0.10590 0.11438 -0.23694 29 1PX 0.09567 0.09883 -0.06963 -0.05355 0.02409 30 1PY -0.02696 0.08057 0.00929 0.05519 -0.13169 31 1PZ 0.19830 0.16183 -0.17870 -0.08840 0.07240 32 11 C 1S 0.29883 0.26217 -0.04297 -0.15154 0.21145 33 1PX 0.07644 -0.01649 0.08192 -0.01038 0.11089 34 1PY -0.13493 0.25074 -0.19091 -0.00725 -0.01525 35 1PZ 0.09299 -0.02092 0.09139 -0.08065 0.13660 36 12 H 1S -0.14881 -0.07830 0.24036 0.01709 0.07500 37 13 H 1S -0.11857 0.19702 -0.04711 0.08134 -0.18728 38 14 H 1S 0.15837 0.17143 -0.00711 -0.11079 0.18938 39 15 H 1S -0.12193 0.20297 0.08704 -0.00997 0.20651 40 16 H 1S 0.16067 0.17272 0.08385 0.07088 -0.19840 41 17 S 1S 0.04863 -0.00908 -0.07793 0.48627 0.16510 42 1PX -0.00663 0.04608 0.00324 -0.00171 0.02102 43 1PY 0.02471 0.02005 -0.01871 0.05945 0.01557 44 1PZ 0.02892 -0.06762 0.04456 0.06961 -0.00787 45 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 46 1D+1 -0.00058 0.00780 -0.00486 -0.00259 0.00357 47 1D-1 -0.00381 -0.00578 0.00430 -0.00638 0.00474 48 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 49 1D-2 0.00062 -0.00757 0.00102 0.00607 -0.00179 50 18 O 1S -0.05034 0.05063 0.13597 -0.46264 -0.15588 51 1PX 0.06765 0.08123 -0.09722 0.18363 0.01978 52 1PY -0.04202 0.00061 0.08559 -0.16089 -0.08155 53 1PZ -0.00740 -0.02127 -0.03068 0.16083 0.04600 54 19 O 1S -0.05660 0.04160 0.08322 -0.46899 -0.14906 55 1PX 0.00089 0.01636 0.00747 -0.04836 -0.00599 56 1PY 0.00395 0.00394 -0.03589 0.22339 0.09509 57 1PZ 0.00642 -0.01891 0.01488 0.05226 0.00176 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 1 1 C 1S -0.09740 0.04187 -0.04111 -0.01144 0.00164 2 1PX 0.11136 0.20705 0.09408 -0.05515 0.00446 3 1PY 0.23956 -0.05003 0.27971 0.15994 0.00218 4 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1PZ 0.22385 0.05492 0.19169 0.01758 -0.04099 45 1D 0 -0.02786 -0.01572 -0.01900 0.00639 0.01883 46 1D+1 -0.00695 -0.00166 -0.01654 0.00018 -0.00071 47 1D-1 -0.03849 -0.01423 -0.04613 0.00329 -0.00694 48 1D+2 -0.01766 -0.01377 -0.01098 -0.00042 0.02012 49 1D-2 -0.04271 -0.02790 -0.04997 0.00846 -0.00592 50 18 O 1S -0.03160 0.06166 0.01911 0.03926 -0.03519 51 1PX 0.14945 0.02174 0.22504 -0.03982 0.08638 52 1PY 0.22487 0.11541 0.27633 -0.01795 -0.03498 53 1PZ 0.30933 0.03263 0.14432 -0.08263 -0.03471 54 19 O 1S 0.15554 -0.02208 0.11523 -0.02898 0.04480 55 1PX 0.18861 0.15491 0.36809 -0.03620 0.13904 56 1PY -0.18126 0.07420 -0.10715 0.03689 -0.07092 57 1PZ 0.18306 0.09334 0.19442 0.02583 -0.06803 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 1 1 C 1S -0.00616 -0.03413 -0.00245 0.00932 0.02432 2 1PX -0.14138 -0.13489 -0.31053 0.06151 0.05692 3 1PY 0.02553 -0.22118 0.08549 -0.04159 0.05401 4 1PZ -0.02482 -0.13628 0.00956 -0.25346 -0.17088 5 2 C 1S 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10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612416 Mulliken charges: 1 1 C -0.357996 2 C 0.069560 3 C -0.021846 4 C -0.319877 5 H 0.167765 6 H 0.161015 7 C -0.345785 8 C 0.122741 9 H 0.156596 10 C -0.339782 11 C -0.005674 12 H 0.143176 13 H 0.166725 14 H 0.136607 15 H 0.158950 16 H 0.161126 17 S 1.169934 18 O -0.610820 19 O -0.612416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038031 2 C 0.069560 3 C -0.021846 4 C -0.002154 7 C -0.178020 8 C 0.265917 10 C -0.173058 11 C 0.130934 17 S 1.169934 18 O -0.610820 19 O -0.612416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6156 Y= 1.0776 Z= 1.4841 Tot= 1.9346 N-N= 3.495561645875D+02 E-N=-6.274461549241D+02 KE=-3.453931390075D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168414 -0.927408 2 O -1.107196 -1.027374 3 O -1.071313 -0.931042 4 O -1.014350 -1.021956 5 O -0.990057 -1.003304 6 O -0.899024 -0.909159 7 O -0.848097 -0.862474 8 O -0.772124 -0.773505 9 O -0.748548 -0.638206 10 O -0.716587 -0.719278 11 O -0.633576 -0.629357 12 O -0.607321 -0.580557 13 O -0.601202 -0.604260 14 O -0.586704 -0.497780 15 O -0.546542 -0.405668 16 O -0.539331 -0.464975 17 O -0.525064 -0.511762 18 O -0.518667 -0.434574 19 O -0.510342 -0.528878 20 O -0.490991 -0.485150 21 O -0.471882 -0.380358 22 O -0.454003 -0.435134 23 O -0.443488 -0.394758 24 O -0.433308 -0.382324 25 O -0.426184 -0.355265 26 O -0.402674 -0.386105 27 O -0.369115 -0.361201 28 O -0.350107 -0.281329 29 O -0.307684 -0.336514 30 V -0.030767 -0.282002 31 V -0.015047 -0.177736 32 V 0.022351 -0.140863 33 V 0.028398 -0.244962 34 V 0.044691 -0.247393 35 V 0.084178 -0.212016 36 V 0.101589 -0.068014 37 V 0.133937 -0.221184 38 V 0.138736 -0.224530 39 V 0.152075 -0.239698 40 V 0.166335 -0.180798 41 V 0.173052 -0.214222 42 V 0.188410 -0.249074 43 V 0.195937 -0.212916 44 V 0.208030 -0.210104 45 V 0.209867 -0.233981 46 V 0.211691 -0.217189 47 V 0.214690 -0.225425 48 V 0.219739 -0.241874 49 V 0.222780 -0.243511 50 V 0.227005 -0.244668 51 V 0.228416 -0.232246 52 V 0.238944 -0.253144 53 V 0.275047 -0.067951 54 V 0.285032 -0.126673 55 V 0.290431 -0.107164 56 V 0.297714 -0.108781 57 V 0.326594 -0.045363 Total kinetic energy from orbitals=-3.453931390075D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RPM6|ZDO|C8H8O2S1|AS6115|22-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||alt-da exo ts opt||0,1|C,1.0018816947,2. 1166595706,0.9719583331|C,0.733548956,0.8341807275,0.6846480894|C,1.41 23248478,0.0809193353,-0.402977673|C,2.3617760704,0.596863626,-1.19538 32941|H,-0.8391827242,0.6225073236,2.1967874973|H,0.5065567282,2.66378 71885,1.7604895177|C,-0.2615581907,0.0622631542,1.4608897496|C,0.97724 26482,-1.3330038671,-0.5602696258|H,2.8435273108,0.0423790461,-1.98797 89232|C,0.5192074356,-2.0382658138,0.5500864951|C,-0.1263101826,-1.313 8082866,1.5731278433|H,1.2919414121,-1.8543547214,-1.4663585197|H,0.51 92821086,-3.1226485865,0.5612038774|H,-0.6178891818,-1.8540188231,2.38 27860571|H,1.7259926151,2.7116096981,0.4360127623|H,2.7232836617,1.612 481755,-1.1081691931|S,-1.6298264061,0.0293641001,-0.4199135153|O,-0.7 590690869,-0.8500029056,-1.21607343|O,-1.9762387171,1.401767479,-0.595 6090482||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=6.260e-0 09|RMSF=2.277e-006|Dipole=0.2726541,-0.4154808,0.5765171|PG=C01 [X(C8H 8O2S1)]||@ IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 18:05:17 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo ts opt.chk" ----------------- alt-da exo ts opt ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.0018816947,2.1166595706,0.9719583331 C,0,0.733548956,0.8341807275,0.6846480894 C,0,1.4123248478,0.0809193353,-0.402977673 C,0,2.3617760704,0.596863626,-1.1953832941 H,0,-0.8391827242,0.6225073236,2.1967874973 H,0,0.5065567282,2.6637871885,1.7604895177 C,0,-0.2615581907,0.0622631542,1.4608897496 C,0,0.9772426482,-1.3330038671,-0.5602696258 H,0,2.8435273108,0.0423790461,-1.9879789232 C,0,0.5192074356,-2.0382658138,0.5500864951 C,0,-0.1263101826,-1.3138082866,1.5731278433 H,0,1.2919414121,-1.8543547214,-1.4663585197 H,0,0.5192821086,-3.1226485865,0.5612038774 H,0,-0.6178891818,-1.8540188231,2.3827860571 H,0,1.7259926151,2.7116096981,0.4360127623 H,0,2.7232836617,1.612481755,-1.1081691931 S,0,-1.6298264061,0.0293641001,-0.4199135153 O,0,-0.7590690869,-0.8500029056,-1.21607343 O,0,-1.9762387171,1.401767479,-0.5956090482 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.08 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0796 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.487 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4794 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.34 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4877 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0806 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.0816 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0904 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.3872 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.3929 calculate D2E/DX2 analytically ! ! R13 R(8,12) 1.0917 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.9178 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.41 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0844 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0904 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.2967 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 123.6919 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 113.0091 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.3452 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 121.4017 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 115.2466 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 124.1203 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 115.1691 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.7066 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 123.5075 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 123.4155 calculate D2E/DX2 analytically ! ! A12 A(9,4,16) 113.0769 calculate D2E/DX2 analytically ! ! A13 A(2,7,5) 116.2526 calculate D2E/DX2 analytically ! ! A14 A(2,7,11) 119.6331 calculate D2E/DX2 analytically ! ! A15 A(5,7,11) 120.4429 calculate D2E/DX2 analytically ! ! A16 A(3,8,10) 119.5458 calculate D2E/DX2 analytically ! ! A17 A(3,8,12) 117.2145 calculate D2E/DX2 analytically ! ! A18 A(3,8,18) 93.5298 calculate D2E/DX2 analytically ! ! A19 A(10,8,12) 120.9719 calculate D2E/DX2 analytically ! ! A20 A(10,8,18) 95.877 calculate D2E/DX2 analytically ! ! A21 A(12,8,18) 95.5917 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 117.9554 calculate D2E/DX2 analytically ! ! A23 A(8,10,13) 120.9614 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 120.4217 calculate D2E/DX2 analytically ! ! A25 A(7,11,10) 119.7083 calculate D2E/DX2 analytically ! ! A26 A(7,11,14) 120.5004 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 119.3788 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.6982 calculate D2E/DX2 analytically ! ! A29 A(8,18,17) 120.0806 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 179.8371 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -1.1372 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 0.4294 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 179.4551 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 0.5489 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) 179.8224 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) -178.5317 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) 0.7418 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) 6.7006 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) -151.8147 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) -174.1993 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) 27.2854 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) -179.5301 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,16) 0.3482 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,9) 1.2347 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,16) -178.8871 calculate D2E/DX2 analytically ! ! D17 D(2,3,8,10) -29.3328 calculate D2E/DX2 analytically ! ! D18 D(2,3,8,12) 167.5961 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,18) 69.4616 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,10) 149.9677 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,12) -13.1034 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,18) -111.238 calculate D2E/DX2 analytically ! ! D23 D(2,7,11,10) -28.1612 calculate D2E/DX2 analytically ! ! D24 D(2,7,11,14) 159.2545 calculate D2E/DX2 analytically ! ! D25 D(5,7,11,10) 174.2345 calculate D2E/DX2 analytically ! ! D26 D(5,7,11,14) 1.6502 calculate D2E/DX2 analytically ! ! D27 D(3,8,10,11) 30.4719 calculate D2E/DX2 analytically ! ! D28 D(3,8,10,13) -158.8115 calculate D2E/DX2 analytically ! ! D29 D(12,8,10,11) -167.1066 calculate D2E/DX2 analytically ! ! D30 D(12,8,10,13) 3.61 calculate D2E/DX2 analytically ! ! D31 D(18,8,10,11) -66.9684 calculate D2E/DX2 analytically ! ! D32 D(18,8,10,13) 103.7482 calculate D2E/DX2 analytically ! ! D33 D(3,8,18,17) -55.9998 calculate D2E/DX2 analytically ! ! D34 D(10,8,18,17) 64.2 calculate D2E/DX2 analytically ! ! D35 D(12,8,18,17) -173.8021 calculate D2E/DX2 analytically ! ! D36 D(8,10,11,7) -1.2822 calculate D2E/DX2 analytically ! ! D37 D(8,10,11,14) 171.3856 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,7) -172.0511 calculate D2E/DX2 analytically ! ! D39 D(13,10,11,14) 0.6168 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,8) 105.6976 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 1.001882 2.116660 0.971958 2 6 0 0.733549 0.834181 0.684648 3 6 0 1.412325 0.080919 -0.402978 4 6 0 2.361776 0.596864 -1.195383 5 1 0 -0.839183 0.622507 2.196787 6 1 0 0.506557 2.663787 1.760490 7 6 0 -0.261558 0.062263 1.460890 8 6 0 0.977243 -1.333004 -0.560270 9 1 0 2.843527 0.042379 -1.987979 10 6 0 0.519207 -2.038266 0.550086 11 6 0 -0.126310 -1.313808 1.573128 12 1 0 1.291941 -1.854355 -1.466359 13 1 0 0.519282 -3.122649 0.561204 14 1 0 -0.617889 -1.854019 2.382786 15 1 0 1.725993 2.711610 0.436013 16 1 0 2.723284 1.612482 -1.108169 17 16 0 -1.629826 0.029364 -0.419914 18 8 0 -0.759069 -0.850003 -1.216073 19 8 0 -1.976239 1.401767 -0.595609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341380 0.000000 3 C 2.490613 1.486966 0.000000 4 C 2.975981 2.498392 1.339986 0.000000 5 H 2.668748 2.191998 3.481578 4.664077 0.000000 6 H 1.080036 2.134577 3.488870 4.056007 2.483585 7 C 2.460870 1.479407 2.505241 3.771401 1.090444 8 C 3.774720 2.511154 1.487688 2.458595 3.837289 9 H 4.056541 3.495983 2.135897 1.080623 5.604567 10 C 4.204088 2.883574 2.489365 3.658638 3.411240 11 C 3.660919 2.478429 2.866645 4.184005 2.155564 12 H 4.668884 3.488102 2.211460 2.688205 4.908684 13 H 5.277497 3.964549 3.462661 4.507233 4.306594 14 H 4.514463 3.454920 3.953003 5.261989 2.493341 15 H 1.079602 2.138107 2.778997 2.745510 3.747639 16 H 2.746698 2.789084 2.135788 1.081561 4.959229 17 S 3.635931 2.730079 3.042635 4.105642 2.797152 18 O 4.085281 2.945696 2.498538 3.439989 3.717839 19 O 3.440573 3.050272 3.641993 4.452636 3.114100 6 7 8 9 10 6 H 0.000000 7 C 2.729045 0.000000 8 C 4.645622 2.750724 0.000000 9 H 5.136558 4.640759 2.722692 0.000000 10 C 4.855362 2.418962 1.392868 4.021607 0.000000 11 C 4.031983 1.387250 2.401995 4.831217 1.410016 12 H 5.607404 3.828259 1.091714 2.505415 2.167254 13 H 5.909424 3.400413 2.161078 4.681650 1.084440 14 H 4.697042 2.156154 3.387843 5.889084 2.164653 15 H 1.800986 3.466954 4.232269 3.774839 4.902108 16 H 3.774695 4.232319 3.467671 1.803814 4.575557 17 S 4.032180 2.326083 2.944920 4.740242 3.135975 18 O 4.775820 2.871564 1.917850 3.790895 2.482998 19 O 3.648036 2.993925 4.025329 5.197766 4.401556 11 12 13 14 15 11 C 0.000000 12 H 3.397367 0.000000 13 H 2.170871 2.513281 0.000000 14 H 1.090424 4.296902 2.494141 0.000000 15 H 4.574718 4.965425 5.959060 5.488959 0.000000 16 H 4.885971 3.767757 5.483237 5.947002 2.141768 17 S 2.834940 3.630451 3.939092 3.525092 4.380476 18 O 2.897437 2.297392 3.155601 3.738953 4.646505 19 O 3.937005 4.694842 5.294920 4.616936 4.060351 16 17 18 19 16 H 0.000000 17 S 4.682897 0.000000 18 O 4.266410 1.471521 0.000000 19 O 4.732085 1.426310 2.633809 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116421 -2.068413 0.957852 2 6 0 -0.775961 -0.800589 0.682153 3 6 0 -1.419742 0.003939 -0.389925 4 6 0 -2.405464 -0.446063 -1.178221 5 1 0 0.820988 -0.699344 2.180271 6 1 0 -0.646533 -2.652896 1.735066 7 6 0 0.270225 -0.097560 1.456679 8 6 0 -0.903850 1.391661 -0.535869 9 1 0 -2.861410 0.145016 -1.959557 10 6 0 -0.394481 2.055724 0.577524 11 6 0 0.217171 1.282659 1.585690 12 1 0 -1.196080 1.941202 -1.432778 13 1 0 -0.330719 3.138038 0.600770 14 1 0 0.747426 1.783537 2.396228 15 1 0 -1.879376 -2.613516 0.422779 16 1 0 -2.825178 -1.439684 -1.098649 17 16 0 1.619877 -0.122839 -0.437644 18 8 0 0.794675 0.815400 -1.214900 19 8 0 1.883325 -1.511035 -0.632240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954796 1.1016823 0.9364647 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.109730077617 -3.908735042486 1.810077911079 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 -1.466353637228 -1.512894351852 1.289081831111 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 -2.682922614608 0.007444145136 -0.736850650736 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 -4.545668898921 -0.842936618907 -2.226515063872 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 H5 Shell 5 S 6 bf 17 - 17 1.551443281077 -1.321568259172 4.120115043944 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 H6 Shell 6 S 6 bf 18 - 18 -1.221770173113 -5.013247655927 3.278799700502 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 0.510650808179 -0.184361718022 2.752725092126 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -1.708029208404 2.629858624940 -1.012646558295 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -5.407280644397 0.274039583011 -3.703025594441 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.745461722320 3.884755137762 1.091362716697 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.410392849571 2.423873601814 2.996519186362 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.260264062107 3.668341086478 -2.707558237647 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -0.624968563666 5.930032221333 1.135289960915 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.412430957006 3.370397222107 4.528215510330 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -3.551505757572 -4.938829834520 0.798936819910 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -5.338813358523 -2.720608263889 -2.076146601192 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 3.061123467271 -0.232131252730 -0.827027591286 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 1.501718140827 1.540882213069 -2.295827691428 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 3.558967840803 -2.855442053825 -1.194761299645 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5561645875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo ts opt.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) = 0.953540222145E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23894 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.04181 -0.10383 -0.14568 -0.28324 -0.36016 2 1PX 0.01341 -0.01274 -0.01489 0.00352 -0.05871 3 1PY 0.02798 -0.06514 -0.07022 -0.08497 -0.10815 4 1PZ -0.00763 0.01555 0.01749 0.04935 -0.00808 5 2 C 1S 0.12209 -0.26231 -0.25377 -0.26369 -0.35631 6 1PX 0.03358 -0.00492 0.00987 0.11115 -0.06796 7 1PY 0.03009 -0.07158 -0.01765 0.11335 0.12600 8 1PZ -0.01255 0.01807 0.00649 0.07668 -0.13452 9 3 C 1S 0.09645 -0.29670 -0.24431 -0.34324 0.25807 10 1PX 0.03862 -0.04825 0.00091 0.09986 -0.08181 11 1PY 0.00441 -0.03579 0.00903 0.13127 0.13771 12 1PZ 0.01846 -0.03499 -0.02842 0.05446 -0.14812 13 4 C 1S 0.02796 -0.12918 -0.14400 -0.36940 0.27121 14 1PX 0.01889 -0.05783 -0.04950 -0.08635 0.05893 15 1PY 0.00558 -0.02880 -0.01938 -0.01330 0.08017 16 1PZ 0.01252 -0.04590 -0.04694 -0.07871 0.02173 17 5 H 1S 0.04512 -0.06917 -0.06750 0.04975 -0.16007 18 6 H 1S 0.01454 -0.03216 -0.04942 -0.09147 -0.15500 19 7 C 1S 0.13614 -0.25190 -0.18787 0.16745 -0.33901 20 1PX -0.00151 0.06305 0.05363 0.03938 0.04867 21 1PY 0.01139 -0.07124 -0.01116 0.16974 0.05827 22 1PZ -0.05514 0.04924 0.02277 0.03358 0.00313 23 8 C 1S 0.08536 -0.30689 -0.16305 0.07351 0.37936 24 1PX 0.02478 -0.03350 0.03790 0.08471 -0.03943 25 1PY -0.03189 0.05140 0.02829 0.11764 -0.01501 26 1PZ 0.02667 -0.07935 -0.05412 0.10505 0.00061 27 9 H 1S 0.00801 -0.04389 -0.04802 -0.13013 0.12841 28 10 C 1S 0.07805 -0.28541 -0.14945 0.33856 0.18680 29 1PX 0.00906 -0.00758 0.01283 0.05065 -0.06063 30 1PY -0.04382 0.11363 0.05612 -0.06452 -0.01344 31 1PZ -0.00472 0.01955 -0.00359 0.05451 -0.11476 32 11 C 1S 0.09750 -0.28303 -0.16294 0.39603 -0.11295 33 1PX -0.00429 0.03996 0.03123 -0.01927 -0.03164 34 1PY -0.03262 0.04336 0.03445 0.00731 0.12226 35 1PZ -0.03772 0.08730 0.03376 -0.06431 -0.04832 36 12 H 1S 0.02076 -0.09668 -0.05226 0.00664 0.17539 37 13 H 1S 0.01823 -0.08181 -0.04335 0.12602 0.07647 38 14 H 1S 0.02571 -0.08306 -0.04976 0.15432 -0.04954 39 15 H 1S 0.01221 -0.03655 -0.05409 -0.13036 -0.11569 40 16 H 1S 0.00938 -0.04275 -0.05452 -0.15694 0.07423 41 17 S 1S 0.61124 0.09348 0.11895 -0.00070 -0.01375 42 1PX -0.10429 0.14120 -0.14531 0.02204 0.02976 43 1PY -0.13462 -0.27103 0.30289 -0.02926 -0.03421 44 1PZ -0.12865 -0.01759 -0.14968 0.05175 -0.03985 45 1D 0 -0.03979 -0.02147 0.01106 -0.00166 -0.00920 46 1D+1 0.02006 -0.00939 0.03635 -0.00885 0.00191 47 1D-1 -0.01505 0.02116 -0.04636 0.00978 0.00683 48 1D+2 -0.05950 -0.04308 0.01942 -0.00414 -0.00795 49 1D-2 -0.05837 -0.00224 -0.02863 0.00222 -0.00451 50 18 O 1S 0.37404 -0.27270 0.59729 -0.10083 0.01966 51 1PX 0.09391 0.01976 0.13301 -0.02327 -0.05901 52 1PY -0.16057 0.01287 -0.12033 0.03725 0.02316 53 1PZ 0.11541 -0.08209 0.09268 0.00980 0.00277 54 19 O 1S 0.47367 0.42966 -0.33874 0.05214 0.09467 55 1PX -0.07189 -0.01588 0.00631 0.00253 0.00487 56 1PY 0.25713 0.15233 -0.07580 0.01189 0.02036 57 1PZ 0.02070 0.02007 -0.03885 0.01027 -0.00906 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71659 1 1 C 1S -0.31329 0.32633 0.18663 -0.00416 0.24493 2 1PX -0.01843 -0.05539 0.03903 0.02797 -0.09308 3 1PY 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C 1S -0.33547 -0.18359 0.25068 0.03589 0.13538 24 1PX -0.05836 0.05450 -0.02303 -0.03269 -0.13169 25 1PY -0.12473 0.14168 0.12684 0.11890 -0.20567 26 1PZ -0.05989 0.06648 -0.16671 0.07626 -0.11324 27 9 H 1S 0.16671 0.11900 0.18435 0.08557 -0.14790 28 10 C 1S -0.24214 0.32343 -0.10590 0.11438 -0.23694 29 1PX 0.09567 0.09883 -0.06963 -0.05355 0.02409 30 1PY -0.02696 0.08057 0.00929 0.05519 -0.13169 31 1PZ 0.19830 0.16183 -0.17870 -0.08840 0.07240 32 11 C 1S 0.29883 0.26217 -0.04297 -0.15154 0.21145 33 1PX 0.07644 -0.01649 0.08192 -0.01038 0.11089 34 1PY -0.13493 0.25074 -0.19091 -0.00725 -0.01525 35 1PZ 0.09299 -0.02092 0.09139 -0.08065 0.13660 36 12 H 1S -0.14881 -0.07830 0.24036 0.01709 0.07500 37 13 H 1S -0.11857 0.19702 -0.04711 0.08134 -0.18728 38 14 H 1S 0.15837 0.17143 -0.00711 -0.11079 0.18938 39 15 H 1S -0.12193 0.20297 0.08704 -0.00997 0.20651 40 16 H 1S 0.16067 0.17272 0.08385 0.07088 -0.19840 41 17 S 1S 0.04863 -0.00908 -0.07793 0.48627 0.16510 42 1PX -0.00663 0.04608 0.00324 -0.00171 0.02102 43 1PY 0.02471 0.02005 -0.01871 0.05945 0.01557 44 1PZ 0.02892 -0.06762 0.04456 0.06961 -0.00787 45 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 46 1D+1 -0.00058 0.00780 -0.00486 -0.00259 0.00357 47 1D-1 -0.00381 -0.00578 0.00430 -0.00638 0.00474 48 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 49 1D-2 0.00062 -0.00757 0.00102 0.00607 -0.00179 50 18 O 1S -0.05034 0.05063 0.13597 -0.46264 -0.15588 51 1PX 0.06765 0.08123 -0.09722 0.18363 0.01978 52 1PY -0.04202 0.00061 0.08559 -0.16089 -0.08155 53 1PZ -0.00740 -0.02127 -0.03068 0.16083 0.04600 54 19 O 1S -0.05660 0.04160 0.08322 -0.46899 -0.14906 55 1PX 0.00089 0.01636 0.00747 -0.04836 -0.00599 56 1PY 0.00395 0.00394 -0.03589 0.22339 0.09509 57 1PZ 0.00642 -0.01891 0.01488 0.05226 0.00176 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 1 1 C 1S -0.09740 0.04187 -0.04111 -0.01144 0.00164 2 1PX 0.11136 0.20705 0.09408 -0.05515 0.00446 3 1PY 0.23956 -0.05003 0.27971 0.15994 0.00218 4 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1PZ 0.22385 0.05492 0.19169 0.01758 -0.04099 45 1D 0 -0.02786 -0.01572 -0.01900 0.00639 0.01883 46 1D+1 -0.00695 -0.00166 -0.01654 0.00018 -0.00071 47 1D-1 -0.03849 -0.01423 -0.04613 0.00329 -0.00694 48 1D+2 -0.01766 -0.01377 -0.01098 -0.00042 0.02012 49 1D-2 -0.04271 -0.02790 -0.04997 0.00846 -0.00592 50 18 O 1S -0.03160 0.06166 0.01911 0.03926 -0.03519 51 1PX 0.14945 0.02174 0.22504 -0.03982 0.08638 52 1PY 0.22487 0.11541 0.27633 -0.01795 -0.03498 53 1PZ 0.30933 0.03263 0.14432 -0.08263 -0.03471 54 19 O 1S 0.15554 -0.02208 0.11523 -0.02898 0.04480 55 1PX 0.18861 0.15491 0.36809 -0.03620 0.13904 56 1PY -0.18126 0.07420 -0.10715 0.03689 -0.07092 57 1PZ 0.18306 0.09334 0.19442 0.02583 -0.06803 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 1 1 C 1S -0.00616 -0.03413 -0.00245 0.00932 0.02432 2 1PX -0.14138 -0.13489 -0.31053 0.06151 0.05692 3 1PY 0.02553 -0.22118 0.08549 -0.04159 0.05401 4 1PZ -0.02482 -0.13628 0.00956 -0.25346 -0.17088 5 2 C 1S 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10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612416 Mulliken charges: 1 1 C -0.357996 2 C 0.069560 3 C -0.021846 4 C -0.319877 5 H 0.167765 6 H 0.161015 7 C -0.345785 8 C 0.122741 9 H 0.156596 10 C -0.339782 11 C -0.005674 12 H 0.143176 13 H 0.166725 14 H 0.136607 15 H 0.158950 16 H 0.161126 17 S 1.169934 18 O -0.610820 19 O -0.612416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038031 2 C 0.069560 3 C -0.021846 4 C -0.002154 7 C -0.178020 8 C 0.265917 10 C -0.173058 11 C 0.130934 17 S 1.169934 18 O -0.610820 19 O -0.612416 APT charges: 1 1 C -0.441856 2 C 0.124492 3 C -0.021279 4 C -0.384219 5 H 0.180115 6 H 0.213618 7 C -0.604759 8 C 0.317516 9 H 0.211953 10 C -0.749237 11 C 0.316005 12 H 0.142620 13 H 0.217130 14 H 0.156109 15 H 0.158398 16 H 0.162700 17 S 1.197264 18 O -0.518520 19 O -0.678047 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069840 2 C 0.124492 3 C -0.021279 4 C -0.009566 7 C -0.424644 8 C 0.460136 10 C -0.532106 11 C 0.472114 17 S 1.197264 18 O -0.518520 19 O -0.678047 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6156 Y= 1.0776 Z= 1.4841 Tot= 1.9346 N-N= 3.495561645875D+02 E-N=-6.274461549030D+02 KE=-3.453931390112D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168414 -0.927408 2 O -1.107196 -1.027374 3 O -1.071313 -0.931042 4 O -1.014350 -1.021956 5 O -0.990057 -1.003304 6 O -0.899024 -0.909159 7 O -0.848097 -0.862474 8 O -0.772124 -0.773505 9 O -0.748548 -0.638206 10 O -0.716587 -0.719278 11 O -0.633576 -0.629357 12 O -0.607321 -0.580557 13 O -0.601202 -0.604260 14 O -0.586704 -0.497780 15 O -0.546542 -0.405668 16 O -0.539331 -0.464975 17 O -0.525064 -0.511762 18 O -0.518667 -0.434574 19 O -0.510342 -0.528878 20 O -0.490991 -0.485150 21 O -0.471882 -0.380358 22 O -0.454003 -0.435134 23 O -0.443488 -0.394758 24 O -0.433308 -0.382324 25 O -0.426184 -0.355265 26 O -0.402674 -0.386105 27 O -0.369115 -0.361201 28 O -0.350107 -0.281329 29 O -0.307683 -0.336514 30 V -0.030767 -0.282002 31 V -0.015047 -0.177736 32 V 0.022351 -0.140863 33 V 0.028398 -0.244962 34 V 0.044691 -0.247393 35 V 0.084178 -0.212016 36 V 0.101589 -0.068014 37 V 0.133937 -0.221184 38 V 0.138736 -0.224530 39 V 0.152075 -0.239698 40 V 0.166335 -0.180798 41 V 0.173052 -0.214222 42 V 0.188410 -0.249074 43 V 0.195937 -0.212916 44 V 0.208030 -0.210104 45 V 0.209867 -0.233981 46 V 0.211691 -0.217189 47 V 0.214690 -0.225425 48 V 0.219739 -0.241874 49 V 0.222780 -0.243511 50 V 0.227005 -0.244668 51 V 0.228416 -0.232246 52 V 0.238944 -0.253144 53 V 0.275047 -0.067951 54 V 0.285032 -0.126673 55 V 0.290431 -0.107164 56 V 0.297714 -0.108781 57 V 0.326594 -0.045363 Total kinetic energy from orbitals=-3.453931390112D+01 Exact polarizability: 93.852 -11.207 130.087 19.078 -6.225 92.202 Approx polarizability: 69.751 -17.915 123.304 17.781 -5.509 75.215 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -482.8210 -1.4674 -1.2414 -0.0449 0.0513 0.4497 Low frequencies --- 2.0302 53.3928 97.6096 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9086042 14.0308326 46.6182447 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -482.8210 53.3928 97.6096 Red. masses -- 9.3140 4.0849 6.4751 Frc consts -- 1.2793 0.0069 0.0363 IR Inten -- 36.8277 0.2384 1.9949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.15 0.08 0.21 0.32 -0.06 -0.14 2 6 0.01 -0.02 0.00 -0.01 0.01 0.07 0.11 0.02 -0.01 3 6 0.02 -0.04 -0.02 0.07 -0.04 -0.02 0.06 0.00 0.00 4 6 -0.02 0.02 0.01 0.25 -0.14 -0.19 0.07 -0.05 0.02 5 1 0.11 0.02 -0.13 0.08 -0.02 -0.03 -0.04 0.16 0.13 6 1 0.01 -0.01 0.00 -0.21 0.12 0.28 0.38 -0.05 -0.17 7 6 0.24 -0.05 -0.29 0.05 -0.01 0.01 -0.02 0.11 0.07 8 6 0.45 -0.19 -0.24 -0.02 0.00 0.06 0.02 0.01 -0.03 9 1 0.03 0.00 -0.03 0.32 -0.17 -0.25 0.04 -0.07 0.01 10 6 0.07 -0.02 0.07 -0.02 -0.01 0.07 -0.05 0.06 -0.03 11 6 -0.02 0.07 -0.05 0.04 -0.01 0.03 -0.07 0.11 0.02 12 1 0.31 -0.08 -0.14 -0.06 0.03 0.08 0.03 -0.03 -0.06 13 1 -0.28 -0.01 0.07 -0.07 -0.01 0.10 -0.07 0.07 -0.07 14 1 -0.22 -0.06 0.16 0.07 -0.02 0.01 -0.13 0.16 0.03 15 1 -0.05 0.01 0.06 -0.21 0.10 0.28 0.45 -0.16 -0.24 16 1 -0.11 0.06 0.09 0.35 -0.19 -0.28 0.10 -0.06 0.04 17 16 -0.07 0.02 0.13 -0.02 0.01 -0.04 -0.03 -0.06 0.05 18 8 -0.36 0.13 0.14 0.00 0.09 0.02 0.10 0.09 0.08 19 8 -0.04 0.01 -0.01 -0.13 0.00 -0.14 -0.41 -0.12 -0.07 4 5 6 A A A Frequencies -- 146.6779 181.2522 222.1779 Red. masses -- 6.8143 10.3147 5.5513 Frc consts -- 0.0864 0.1997 0.1615 IR Inten -- 5.2163 0.3192 14.9263 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.02 0.13 0.12 0.04 -0.03 -0.03 -0.10 -0.01 2 6 -0.04 -0.04 0.01 -0.02 0.10 0.08 -0.06 -0.05 0.12 3 6 -0.01 -0.07 -0.03 0.01 0.07 0.04 0.08 -0.05 0.04 4 6 -0.20 0.00 0.17 0.11 0.03 -0.06 0.06 0.00 0.04 5 1 -0.07 0.03 0.04 -0.18 0.20 0.24 -0.30 -0.02 0.34 6 1 -0.21 0.07 0.21 0.11 0.05 -0.02 -0.15 -0.11 0.04 7 6 -0.06 -0.01 0.00 -0.11 0.14 0.15 -0.22 -0.03 0.28 8 6 0.04 -0.09 -0.12 0.04 0.06 0.00 0.22 -0.10 -0.07 9 1 -0.24 -0.01 0.18 0.18 0.00 -0.12 0.17 -0.02 -0.03 10 6 -0.08 -0.05 -0.10 -0.03 0.12 0.01 0.22 -0.05 -0.09 11 6 -0.12 -0.01 -0.04 -0.12 0.16 0.09 -0.03 -0.02 0.09 12 1 0.12 -0.16 -0.19 0.07 0.04 -0.02 0.19 -0.12 -0.08 13 1 -0.10 -0.04 -0.13 -0.04 0.12 -0.03 0.38 -0.06 -0.21 14 1 -0.18 0.04 -0.03 -0.20 0.18 0.12 -0.07 0.00 0.10 15 1 -0.16 0.01 0.17 0.23 -0.02 -0.13 0.11 -0.12 -0.20 16 1 -0.32 0.06 0.32 0.13 0.02 -0.09 -0.07 0.06 0.13 17 16 0.14 0.01 0.08 -0.14 -0.21 0.03 -0.05 0.10 -0.05 18 8 0.25 0.14 0.13 -0.14 -0.14 0.12 -0.04 0.03 -0.16 19 8 0.00 0.03 -0.33 0.39 -0.03 -0.39 -0.05 0.11 -0.04 7 8 9 A A A Frequencies -- 252.8225 296.5694 327.8711 Red. masses -- 4.6263 11.4253 3.0715 Frc consts -- 0.1742 0.5921 0.1945 IR Inten -- 13.9074 40.5923 16.3058 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.10 0.04 0.03 0.06 0.16 -0.06 0.19 2 6 0.10 -0.01 -0.03 0.02 0.02 -0.01 -0.02 -0.06 -0.02 3 6 0.13 -0.01 -0.05 -0.03 0.01 0.02 -0.01 -0.05 -0.02 4 6 0.00 0.11 0.05 0.00 0.15 -0.10 -0.04 0.19 -0.12 5 1 0.10 0.04 -0.03 0.02 0.02 0.00 0.00 -0.03 -0.04 6 1 -0.07 0.11 0.20 0.10 0.06 0.04 0.32 0.15 0.26 7 6 0.02 0.02 0.03 0.03 0.02 -0.01 -0.01 -0.03 -0.04 8 6 0.13 0.00 -0.03 -0.01 0.00 0.05 -0.03 -0.03 0.01 9 1 -0.02 0.18 0.11 0.11 0.27 -0.07 0.10 0.40 -0.06 10 6 -0.18 -0.01 0.12 -0.07 0.00 0.07 0.02 -0.03 -0.03 11 6 -0.24 0.00 0.16 -0.13 0.01 0.11 0.02 -0.04 -0.03 12 1 0.21 0.01 -0.05 0.11 0.00 0.01 -0.04 -0.03 0.02 13 1 -0.38 -0.01 0.24 -0.13 0.00 0.10 0.06 -0.03 -0.04 14 1 -0.47 0.01 0.30 -0.29 0.01 0.22 0.05 -0.05 -0.04 15 1 0.01 0.02 0.12 0.01 0.01 0.12 0.20 -0.27 0.37 16 1 -0.11 0.16 0.08 -0.05 0.16 -0.27 -0.21 0.25 -0.31 17 16 0.01 -0.05 -0.17 0.27 0.12 0.13 -0.09 0.00 0.06 18 8 0.04 0.03 -0.08 -0.21 -0.50 -0.21 0.08 0.03 -0.07 19 8 0.02 -0.07 0.10 -0.20 0.04 -0.21 0.02 0.03 -0.01 10 11 12 A A A Frequencies -- 334.9932 401.4662 427.4603 Red. masses -- 7.2724 2.5835 3.0198 Frc consts -- 0.4808 0.2453 0.3251 IR Inten -- 72.0432 0.0324 2.6768 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 -0.06 0.10 0.07 0.07 0.01 -0.05 -0.04 2 6 0.16 0.00 -0.11 -0.06 0.07 -0.11 -0.17 0.04 0.16 3 6 0.15 0.04 -0.07 -0.11 0.08 -0.06 -0.14 0.07 0.18 4 6 0.03 -0.11 0.16 -0.06 -0.13 -0.02 0.06 -0.02 -0.01 5 1 0.15 -0.05 -0.07 -0.09 -0.11 -0.07 0.17 0.00 -0.19 6 1 -0.24 0.02 -0.02 0.32 0.24 0.07 0.36 -0.24 -0.39 7 6 0.15 -0.03 -0.06 -0.04 -0.03 -0.05 0.05 0.00 -0.10 8 6 -0.01 0.09 -0.01 0.02 0.06 0.00 0.05 -0.02 -0.01 9 1 -0.26 -0.23 0.25 -0.21 -0.30 -0.05 0.38 -0.19 -0.32 10 6 0.01 -0.02 0.03 0.16 -0.02 0.00 -0.05 0.01 0.03 11 6 -0.04 -0.05 0.06 -0.08 -0.06 0.12 -0.06 0.00 0.01 12 1 0.01 0.11 0.01 0.07 0.12 0.03 0.16 -0.08 -0.08 13 1 0.00 -0.02 0.12 0.40 -0.03 -0.05 -0.10 0.02 0.05 14 1 -0.19 -0.05 0.16 -0.27 -0.14 0.28 -0.11 -0.02 0.05 15 1 -0.17 0.21 -0.08 0.07 -0.10 0.30 -0.17 0.05 0.12 16 1 0.21 -0.19 0.31 0.15 -0.21 0.11 -0.09 0.05 0.14 17 16 -0.21 0.01 0.19 0.02 0.00 -0.02 0.00 -0.01 0.00 18 8 0.16 -0.08 -0.30 -0.01 0.01 0.02 0.12 0.02 -0.12 19 8 0.01 0.08 -0.07 0.00 -0.01 0.01 0.02 -0.01 0.00 13 14 15 A A A Frequencies -- 455.3201 490.9753 550.0945 Red. masses -- 2.7441 3.6163 3.3714 Frc consts -- 0.3352 0.5136 0.6011 IR Inten -- 7.1848 3.2482 3.2663 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.09 -0.01 0.01 -0.14 0.08 -0.05 -0.07 -0.02 2 6 -0.09 0.13 0.01 -0.12 -0.11 -0.04 -0.06 -0.06 -0.01 3 6 -0.02 0.00 -0.13 0.12 0.12 -0.01 -0.07 -0.10 -0.01 4 6 -0.08 -0.06 -0.03 0.10 -0.01 0.12 -0.07 -0.06 -0.04 5 1 -0.08 -0.10 0.02 -0.16 -0.03 -0.06 -0.02 0.13 -0.17 6 1 0.04 0.21 0.10 0.04 0.09 0.24 -0.34 0.04 0.24 7 6 -0.05 0.00 0.08 -0.16 -0.06 -0.09 -0.06 0.14 -0.14 8 6 0.08 -0.04 -0.03 0.07 0.17 -0.01 0.08 -0.10 0.17 9 1 0.01 -0.21 -0.20 -0.06 -0.19 0.08 -0.31 0.09 0.21 10 6 -0.11 -0.10 0.12 -0.06 0.17 0.05 0.06 0.12 0.10 11 6 0.17 -0.01 0.02 0.00 -0.05 -0.15 0.04 0.17 0.09 12 1 0.16 0.07 0.01 0.09 0.14 -0.03 0.10 -0.10 0.16 13 1 -0.42 -0.08 0.26 -0.19 0.16 0.26 0.00 0.13 -0.07 14 1 0.42 0.03 -0.17 0.21 -0.17 -0.21 0.08 0.03 0.13 15 1 0.26 -0.07 -0.12 0.18 -0.39 0.10 0.23 -0.20 -0.30 16 1 -0.22 0.02 0.24 0.23 -0.06 0.32 0.15 -0.18 -0.31 17 16 0.00 0.00 0.01 0.02 0.00 0.01 0.01 -0.01 0.00 18 8 0.02 -0.01 -0.05 -0.03 -0.03 -0.01 0.06 0.02 -0.08 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 16 17 18 A A A Frequencies -- 596.8175 603.7339 720.9584 Red. masses -- 1.1845 1.4057 3.5493 Frc consts -- 0.2486 0.3019 1.0869 IR Inten -- 5.4539 5.3318 5.5895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 0.02 0.00 -0.01 0.03 0.01 2 6 0.02 -0.02 -0.04 -0.04 0.05 0.06 0.22 -0.08 -0.20 3 6 0.00 -0.01 -0.01 -0.05 0.06 0.07 -0.24 0.09 0.20 4 6 -0.01 -0.01 -0.01 0.02 0.01 0.00 0.00 -0.03 -0.03 5 1 -0.15 0.03 0.12 0.08 -0.05 -0.02 -0.27 0.03 0.31 6 1 0.39 -0.18 -0.36 -0.12 0.09 0.13 -0.30 0.17 0.30 7 6 -0.06 0.02 0.04 0.03 -0.05 0.03 -0.02 -0.03 0.07 8 6 0.05 -0.02 0.00 0.02 0.00 -0.07 0.07 -0.03 0.02 9 1 -0.24 0.09 0.20 -0.37 0.21 0.38 0.30 -0.16 -0.31 10 6 -0.02 0.02 0.02 -0.04 -0.05 -0.02 -0.04 0.05 0.02 11 6 0.04 0.02 -0.01 -0.01 -0.05 -0.03 0.02 -0.02 -0.07 12 1 0.08 -0.02 -0.01 0.13 -0.04 -0.13 0.32 -0.15 -0.14 13 1 -0.13 0.02 0.04 -0.03 -0.05 0.02 -0.10 0.05 0.05 14 1 0.11 0.02 -0.05 0.01 0.00 -0.07 0.06 -0.02 -0.09 15 1 -0.43 0.19 0.42 0.21 -0.07 -0.19 0.03 0.02 -0.03 16 1 0.20 -0.12 -0.20 0.48 -0.21 -0.43 -0.06 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 8 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 0.02 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 779.3202 823.6099 840.7499 Red. masses -- 1.4030 5.1097 2.8436 Frc consts -- 0.5020 2.0422 1.1843 IR Inten -- 112.2687 0.7730 1.6242 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.06 0.12 0.00 0.00 0.15 -0.07 2 6 0.01 -0.02 -0.01 0.00 0.12 0.12 -0.04 0.10 -0.09 3 6 0.01 0.00 -0.02 0.02 -0.14 -0.10 0.09 -0.04 0.10 4 6 0.00 0.00 -0.01 -0.10 -0.08 -0.06 0.12 0.01 0.12 5 1 0.37 -0.03 -0.33 -0.05 -0.03 0.30 -0.28 -0.10 -0.06 6 1 0.00 -0.02 -0.01 0.03 -0.04 -0.11 0.21 0.39 0.01 7 6 0.00 0.02 0.00 0.09 -0.17 0.09 -0.12 -0.01 -0.11 8 6 0.03 0.00 0.01 0.08 -0.03 0.18 -0.01 -0.15 0.07 9 1 -0.01 -0.02 -0.01 -0.07 0.08 0.03 0.29 0.25 0.18 10 6 -0.06 0.01 0.02 0.00 0.30 0.04 -0.06 -0.05 0.02 11 6 -0.03 -0.01 0.04 -0.14 -0.15 -0.23 -0.04 -0.03 -0.01 12 1 0.49 -0.12 -0.21 0.19 -0.15 0.06 -0.17 -0.21 0.08 13 1 0.44 -0.01 -0.22 0.25 0.26 0.07 0.30 -0.07 -0.31 14 1 0.35 0.04 -0.23 -0.13 -0.26 -0.14 0.22 -0.12 -0.13 15 1 -0.05 0.02 0.03 0.07 0.26 -0.17 0.05 -0.04 0.09 16 1 -0.03 0.01 0.05 -0.27 0.00 -0.16 -0.01 0.07 -0.04 17 16 -0.03 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 18 8 0.02 -0.07 0.08 0.00 0.01 -0.03 -0.03 0.04 -0.03 19 8 -0.02 0.06 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 22 23 24 A A A Frequencies -- 856.1214 916.8086 947.1546 Red. masses -- 2.6354 1.4187 1.5577 Frc consts -- 1.1381 0.7026 0.8233 IR Inten -- 6.6265 2.7864 7.9015 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.03 0.01 0.02 -0.01 -0.02 0.00 -0.03 2 6 -0.03 0.04 -0.03 0.03 0.00 -0.03 0.00 0.00 -0.01 3 6 0.01 -0.03 0.05 -0.02 -0.01 0.02 0.00 0.04 0.00 4 6 0.03 -0.01 0.03 -0.01 -0.03 0.01 0.01 0.13 -0.06 5 1 -0.03 -0.06 -0.10 0.56 -0.07 -0.48 0.18 0.02 -0.04 6 1 0.06 0.15 0.02 0.01 0.07 0.02 0.08 0.14 0.03 7 6 -0.03 0.00 -0.05 -0.07 -0.01 0.06 0.03 -0.02 0.05 8 6 0.02 -0.06 0.04 0.03 0.00 -0.01 0.03 -0.12 0.07 9 1 0.09 0.11 0.08 0.09 0.07 0.01 -0.36 -0.39 -0.17 10 6 0.09 0.02 -0.07 0.08 0.04 -0.05 -0.02 0.01 -0.02 11 6 0.05 -0.02 -0.04 -0.07 -0.02 0.03 -0.02 0.00 -0.04 12 1 0.06 -0.17 -0.04 -0.26 0.04 0.10 -0.29 -0.09 0.18 13 1 -0.68 0.04 0.28 -0.35 0.05 0.21 -0.06 0.01 -0.19 14 1 -0.38 -0.10 0.27 0.28 -0.01 -0.21 -0.06 0.08 -0.06 15 1 0.05 -0.04 0.01 -0.05 0.03 0.06 0.01 -0.14 0.09 16 1 -0.02 0.01 -0.08 -0.09 0.00 -0.12 0.42 -0.06 0.45 17 16 -0.05 0.01 -0.05 0.01 0.00 0.02 0.00 0.00 0.00 18 8 0.10 -0.14 0.13 -0.02 0.03 -0.02 0.01 -0.01 0.00 19 8 -0.04 0.14 0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 949.9004 980.5287 989.3830 Red. masses -- 1.5537 1.5750 1.5625 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4820 2.6655 47.8380 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.03 0.10 -0.04 -0.01 -0.02 -0.01 0.01 0.00 2 6 0.03 0.02 0.02 -0.01 -0.01 0.01 -0.01 0.00 0.01 3 6 -0.01 0.01 0.01 -0.02 0.00 0.00 0.03 -0.01 -0.01 4 6 0.01 0.05 -0.01 -0.02 -0.02 0.00 0.02 0.04 -0.02 5 1 -0.19 -0.03 -0.02 -0.31 0.12 0.39 -0.16 0.01 0.14 6 1 -0.30 -0.45 -0.08 0.11 0.11 -0.01 0.07 0.02 -0.03 7 6 -0.08 0.01 -0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 8 6 0.01 -0.03 0.00 0.04 0.02 -0.03 -0.12 -0.01 0.06 9 1 -0.10 -0.12 -0.06 0.03 0.03 0.00 -0.11 -0.08 -0.01 10 6 0.02 -0.03 0.00 0.03 0.00 -0.01 0.10 -0.01 -0.05 11 6 -0.05 -0.03 0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 12 1 -0.16 0.02 0.09 -0.31 0.15 0.18 0.63 -0.27 -0.35 13 1 -0.06 -0.03 0.04 -0.05 0.00 0.08 -0.39 0.01 0.15 14 1 0.23 -0.15 -0.10 0.52 0.09 -0.39 0.24 0.01 -0.14 15 1 -0.05 0.56 -0.33 0.07 -0.21 0.04 0.03 -0.05 0.00 16 1 0.15 -0.02 0.13 -0.03 -0.02 -0.11 0.07 0.02 0.20 17 16 0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.01 0.01 18 8 0.01 -0.02 0.01 0.04 -0.04 0.03 -0.04 0.04 -0.02 19 8 0.00 0.02 0.00 -0.01 0.05 0.01 0.01 -0.05 0.00 28 29 30 A A A Frequencies -- 1028.5614 1039.6144 1138.6212 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0399 102.9288 7.8828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.05 0.11 -0.04 0.02 0.04 -0.01 0.01 -0.02 2 6 0.04 -0.02 -0.04 0.01 0.00 -0.01 0.03 0.00 0.04 3 6 -0.02 0.01 0.02 0.04 -0.02 -0.03 -0.01 0.02 -0.01 4 6 0.04 -0.02 -0.04 -0.11 0.06 0.11 0.00 0.00 0.00 5 1 0.06 -0.01 -0.06 0.03 -0.01 -0.03 0.27 0.59 0.16 6 1 0.44 -0.22 -0.43 0.16 -0.07 -0.15 0.06 0.09 0.01 7 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.05 -0.04 8 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 9 1 -0.14 0.08 0.14 0.44 -0.23 -0.43 0.02 0.03 0.01 10 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.12 0.02 11 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.11 12 1 -0.04 0.01 0.02 0.06 -0.01 -0.02 0.33 0.47 0.25 13 1 0.02 0.00 -0.01 -0.01 0.00 -0.01 0.08 -0.12 0.23 14 1 -0.03 -0.01 0.02 -0.02 0.00 0.01 -0.11 0.05 -0.10 15 1 0.45 -0.20 -0.43 0.15 -0.07 -0.15 0.00 -0.02 0.02 16 1 -0.16 0.08 0.14 0.45 -0.22 -0.42 0.00 0.00 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 19 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 31 32 33 A A A Frequencies -- 1146.1857 1168.0714 1182.6703 Red. masses -- 1.4809 9.6152 1.0942 Frc consts -- 1.1463 7.7294 0.9017 IR Inten -- 31.9757 180.9117 7.8250 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.04 0.00 0.01 -0.03 0.01 0.00 0.01 2 6 -0.06 0.00 -0.06 0.01 0.00 0.02 -0.04 0.00 -0.04 3 6 0.00 0.09 -0.04 -0.01 -0.04 0.03 0.00 -0.03 0.01 4 6 0.02 -0.04 0.04 -0.01 0.01 -0.02 0.00 0.01 0.00 5 1 -0.07 -0.23 -0.05 -0.02 0.24 0.15 -0.09 -0.17 -0.09 6 1 -0.12 -0.18 -0.02 0.00 0.10 0.06 -0.03 -0.05 -0.01 7 6 0.05 -0.04 0.03 -0.01 0.05 -0.04 0.01 0.02 0.00 8 6 0.02 -0.04 0.08 0.09 0.00 -0.02 0.02 0.00 0.03 9 1 0.15 0.16 0.08 -0.09 -0.07 -0.02 0.00 -0.01 0.00 10 6 0.00 -0.02 -0.03 -0.03 -0.02 0.00 0.01 -0.02 0.00 11 6 -0.02 0.01 -0.01 0.00 -0.03 -0.03 0.00 0.00 -0.02 12 1 0.20 0.34 0.24 -0.24 -0.10 0.03 -0.07 -0.20 -0.07 13 1 -0.28 0.01 -0.47 0.31 -0.05 0.52 0.28 -0.05 0.56 14 1 -0.14 0.44 -0.20 -0.02 -0.03 0.00 -0.21 0.62 -0.26 15 1 -0.01 0.08 -0.05 -0.03 0.00 0.03 -0.01 0.04 -0.03 16 1 -0.07 0.02 -0.07 0.01 -0.01 0.00 0.03 0.00 0.03 17 16 -0.01 0.03 0.00 -0.12 0.32 -0.03 0.01 -0.01 0.00 18 8 0.00 -0.01 0.01 0.12 -0.15 0.13 -0.01 0.01 -0.01 19 8 0.01 -0.04 -0.01 0.10 -0.49 -0.07 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1243.9590 1305.8681 1328.8576 Red. masses -- 1.3948 1.3362 1.2509 Frc consts -- 1.2717 1.3426 1.3014 IR Inten -- 0.6710 15.7649 19.1445 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.03 -0.01 0.00 -0.01 0.00 0.03 -0.02 2 6 -0.08 0.00 -0.08 0.03 -0.02 0.04 0.06 0.03 0.05 3 6 0.01 0.11 -0.06 0.02 -0.04 0.04 0.02 0.08 -0.02 4 6 0.01 -0.03 0.03 0.00 0.01 0.00 0.02 0.00 0.02 5 1 0.30 0.56 0.27 0.05 0.17 0.06 -0.09 -0.11 -0.08 6 1 -0.08 -0.13 -0.02 0.24 0.31 0.09 -0.25 -0.32 -0.11 7 6 0.03 -0.01 0.02 -0.05 -0.05 -0.05 -0.02 0.03 -0.02 8 6 0.01 -0.02 0.04 0.02 0.09 0.00 0.01 -0.01 0.04 9 1 0.11 0.11 0.05 -0.24 -0.30 -0.09 -0.25 -0.34 -0.09 10 6 0.00 -0.02 0.01 0.02 -0.01 0.05 0.01 -0.04 0.01 11 6 0.01 -0.02 0.01 0.02 -0.04 0.02 -0.02 -0.01 -0.03 12 1 -0.25 -0.55 -0.21 -0.07 -0.14 -0.10 -0.06 -0.16 -0.04 13 1 -0.02 -0.02 -0.02 -0.19 0.01 -0.40 -0.02 -0.03 -0.02 14 1 0.02 -0.04 0.02 -0.13 0.39 -0.15 -0.02 -0.01 -0.03 15 1 -0.01 0.08 -0.06 -0.06 0.26 -0.19 0.10 -0.41 0.31 16 1 -0.07 0.02 -0.08 -0.19 0.07 -0.23 -0.32 0.12 -0.40 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5237 1371.1446 1433.9791 Red. masses -- 1.3759 2.4257 4.2649 Frc consts -- 1.4655 2.6869 5.1671 IR Inten -- 4.7669 26.3420 10.1560 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.02 -0.04 -0.07 -0.01 -0.01 -0.03 0.01 2 6 0.05 0.03 0.04 0.15 -0.03 0.17 -0.09 0.00 -0.09 3 6 -0.03 -0.06 0.00 -0.02 0.19 -0.12 0.00 -0.12 0.05 4 6 -0.04 -0.01 -0.04 -0.05 -0.06 -0.02 -0.02 0.00 -0.02 5 1 0.05 0.13 0.04 -0.22 -0.33 -0.18 -0.17 -0.31 -0.20 6 1 -0.24 -0.27 -0.11 0.31 0.36 0.13 0.01 0.01 0.01 7 6 -0.05 -0.03 -0.04 -0.04 0.04 -0.04 0.11 0.25 0.11 8 6 0.02 0.08 -0.01 0.01 -0.03 0.06 0.12 0.23 0.12 9 1 0.23 0.33 0.07 0.26 0.36 0.07 0.00 0.01 0.00 10 6 0.02 0.00 0.05 0.01 -0.05 0.02 0.04 -0.21 0.04 11 6 0.01 -0.04 0.01 -0.02 0.00 -0.04 -0.11 -0.02 -0.19 12 1 -0.08 -0.13 -0.09 -0.17 -0.35 -0.10 -0.09 -0.31 -0.10 13 1 -0.13 0.02 -0.27 0.00 -0.04 0.03 -0.19 -0.15 -0.34 14 1 -0.09 0.26 -0.11 -0.03 0.00 -0.04 0.05 -0.47 0.03 15 1 0.10 -0.34 0.27 -0.07 0.15 -0.14 -0.04 0.07 -0.08 16 1 0.29 -0.12 0.36 0.08 -0.07 0.12 0.06 -0.04 0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.2157 1600.3765 1761.1528 Red. masses -- 9.7053 8.6316 9.9170 Frc consts -- 12.7157 13.0252 18.1228 IR Inten -- 233.3409 50.8392 3.2561 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.02 -0.06 0.01 -0.13 -0.49 0.11 2 6 -0.02 0.02 -0.07 -0.02 0.01 -0.03 0.15 0.63 -0.15 3 6 0.03 0.01 0.01 -0.01 0.03 -0.02 0.17 0.01 0.17 4 6 0.02 0.02 0.02 0.04 0.02 0.03 -0.12 -0.05 -0.10 5 1 0.07 -0.28 -0.12 -0.13 0.02 -0.12 0.06 0.12 0.03 6 1 -0.01 -0.05 -0.01 0.03 0.00 0.03 0.11 -0.15 0.19 7 6 0.00 -0.22 0.10 0.05 0.43 0.05 -0.04 -0.05 -0.03 8 6 -0.21 -0.11 -0.22 -0.16 -0.22 -0.26 0.01 -0.01 0.01 9 1 0.00 -0.02 -0.01 0.00 -0.02 0.02 -0.06 0.02 -0.07 10 6 0.26 -0.06 0.51 0.13 0.21 0.28 -0.01 0.00 -0.02 11 6 -0.18 0.41 -0.25 0.02 -0.46 -0.01 0.00 -0.02 0.01 12 1 -0.09 -0.15 -0.24 0.01 0.16 -0.07 0.04 0.02 0.04 13 1 0.07 0.00 -0.07 -0.13 0.15 -0.28 0.01 -0.01 0.00 14 1 0.06 0.01 -0.09 -0.18 0.20 -0.21 0.00 0.00 -0.03 15 1 -0.01 0.07 -0.01 -0.05 0.00 -0.04 -0.19 -0.14 -0.14 16 1 -0.02 0.03 -0.03 0.01 0.04 -0.03 -0.03 -0.08 0.01 17 16 -0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.09 -0.07 0.02 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6236 2723.0416 2728.1399 Red. masses -- 9.8020 1.0945 1.0950 Frc consts -- 18.0445 4.7818 4.8015 IR Inten -- 3.6708 37.0345 40.8667 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.17 -0.03 0.01 0.00 0.01 -0.06 0.00 -0.06 2 6 -0.10 -0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.48 0.24 0.38 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.39 -0.18 -0.31 0.00 -0.08 0.04 0.00 -0.01 0.00 5 1 -0.04 -0.01 -0.03 0.01 -0.01 0.01 -0.06 0.07 -0.08 6 1 -0.07 0.02 -0.08 -0.03 0.04 -0.05 0.26 -0.40 0.47 7 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 8 6 -0.03 -0.06 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 9 1 -0.11 0.17 -0.20 -0.30 0.32 -0.48 -0.03 0.04 -0.05 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.07 0.09 0.03 0.04 -0.08 0.13 0.00 0.00 0.00 13 1 0.01 -0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 0.03 15 1 0.07 0.05 0.05 -0.05 -0.04 -0.04 0.50 0.40 0.33 16 1 -0.09 -0.27 0.03 0.31 0.65 -0.02 0.03 0.07 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1252 2743.3477 2753.0281 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1963 23.7534 127.2250 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.05 -0.06 0.07 -0.28 0.30 -0.36 0.41 -0.45 0.53 6 1 0.01 -0.01 0.02 -0.02 0.04 -0.04 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.02 -0.03 0.02 -0.03 0.03 -0.04 8 6 -0.02 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.04 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 11 6 0.00 0.00 0.00 -0.03 -0.03 -0.04 -0.02 -0.01 -0.03 12 1 0.26 -0.49 0.80 0.03 -0.05 0.09 -0.01 0.02 -0.03 13 1 0.01 0.14 0.00 -0.01 -0.10 0.00 -0.01 -0.23 -0.01 14 1 -0.02 -0.02 -0.02 0.39 0.37 0.61 0.25 0.25 0.40 15 1 0.01 0.01 0.01 -0.05 -0.04 -0.03 0.07 0.05 0.05 16 1 -0.06 -0.12 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0383 2779.5121 2788.2652 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3732 220.5341 122.7432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.05 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 -0.01 -0.04 -0.02 -0.04 0.02 0.01 0.02 5 1 0.05 -0.06 0.07 0.00 0.00 0.00 0.03 -0.04 0.05 6 1 -0.01 0.01 -0.01 0.15 -0.18 0.24 0.28 -0.35 0.47 7 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.05 -0.07 0.09 0.28 -0.35 0.47 -0.14 0.18 -0.24 10 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 11 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 0.07 -0.11 0.01 -0.02 0.04 -0.01 0.02 -0.03 13 1 0.05 0.94 0.03 -0.01 -0.13 0.00 0.00 0.08 0.00 14 1 0.10 0.10 0.16 -0.01 -0.01 -0.01 0.02 0.02 0.04 15 1 0.02 0.02 0.01 -0.22 -0.16 -0.16 -0.43 -0.30 -0.30 16 1 0.04 0.11 -0.01 0.23 0.54 -0.04 -0.12 -0.28 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.106591638.168501927.18556 X 0.99026 0.11585 0.07725 Y -0.11434 0.99316 -0.02379 Z -0.07948 0.01473 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04494 Rotational constants (GHZ): 1.29548 1.10168 0.93646 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.3 (Joules/Mol) 82.37006 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.82 140.44 211.04 260.78 319.66 (Kelvin) 363.75 426.70 471.73 481.98 577.62 615.02 655.10 706.40 791.46 858.69 868.64 1037.30 1121.27 1184.99 1209.65 1231.77 1319.08 1362.74 1366.69 1410.76 1423.50 1479.87 1495.77 1638.22 1649.10 1680.59 1701.60 1789.78 1878.85 1911.93 1934.47 1972.77 2063.17 2145.52 2302.58 2533.90 2543.21 3917.84 3925.18 3936.67 3947.06 3960.99 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.801 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.671 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115937D-43 -43.935777 -101.165866 Total V=0 0.276580D+17 16.441821 37.858692 Vib (Bot) 0.180397D-57 -57.743771 -132.959947 Vib (Bot) 1 0.387042D+01 0.587758 1.353364 Vib (Bot) 2 0.210350D+01 0.322942 0.743602 Vib (Bot) 3 0.138372D+01 0.141049 0.324777 Vib (Bot) 4 0.110765D+01 0.044402 0.102240 Vib (Bot) 5 0.889478D+00 -0.050865 -0.117120 Vib (Bot) 6 0.770934D+00 -0.112983 -0.260152 Vib (Bot) 7 0.642488D+00 -0.192135 -0.442407 Vib (Bot) 8 0.570622D+00 -0.243652 -0.561029 Vib (Bot) 9 0.556040D+00 -0.254894 -0.586916 Vib (Bot) 10 0.443487D+00 -0.353119 -0.813088 Vib (Bot) 11 0.408420D+00 -0.388893 -0.895459 Vib (Bot) 12 0.374999D+00 -0.425969 -0.980831 Vib (Bot) 13 0.337420D+00 -0.471829 -1.086427 Vib (Bot) 14 0.285257D+00 -0.544764 -1.254365 Vib (Bot) 15 0.251012D+00 -0.600306 -1.382255 Vib (Bot) 16 0.246377D+00 -0.608400 -1.400893 Vib (V=0) 0.430356D+03 2.633827 6.064612 Vib (V=0) 1 0.440258D+01 0.643708 1.482192 Vib (V=0) 2 0.266211D+01 0.425225 0.979118 Vib (V=0) 3 0.197129D+01 0.294750 0.678687 Vib (V=0) 4 0.171527D+01 0.234333 0.539572 Vib (V=0) 5 0.152038D+01 0.181952 0.418959 Vib (V=0) 6 0.141888D+01 0.151946 0.349868 Vib (V=0) 7 0.131412D+01 0.118635 0.273167 Vib (V=0) 8 0.125869D+01 0.099918 0.230071 Vib (V=0) 9 0.124778D+01 0.096139 0.221369 Vib (V=0) 10 0.116834D+01 0.067570 0.155585 Vib (V=0) 11 0.114561D+01 0.059035 0.135934 Vib (V=0) 12 0.112500D+01 0.051152 0.117783 Vib (V=0) 13 0.110320D+01 0.042655 0.098216 Vib (V=0) 14 0.107565D+01 0.031670 0.072924 Vib (V=0) 15 0.105947D+01 0.025089 0.057769 Vib (V=0) 16 0.105741D+01 0.024242 0.055819 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750723D+06 5.875480 13.528792 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000805 -0.000002465 -0.000001107 2 6 -0.000000471 0.000005093 0.000002693 3 6 0.000007029 -0.000000147 -0.000002932 4 6 -0.000003186 0.000000824 0.000000958 5 1 0.000000002 -0.000000589 -0.000001163 6 1 0.000000043 -0.000000122 -0.000000095 7 6 -0.000001867 -0.000002771 0.000000245 8 6 0.000001207 -0.000002287 -0.000002017 9 1 -0.000000158 -0.000000124 -0.000000049 10 6 -0.000003229 0.000000492 0.000003058 11 6 0.000001241 -0.000001457 -0.000000679 12 1 0.000000452 -0.000001775 0.000000671 13 1 0.000000433 0.000000558 0.000000147 14 1 0.000001502 0.000000404 0.000000605 15 1 -0.000000343 -0.000000374 -0.000000200 16 1 -0.000000022 -0.000000165 0.000000709 17 16 -0.000006036 0.000002430 0.000006077 18 8 0.000004230 0.000001229 -0.000004390 19 8 -0.000001633 0.000001246 -0.000002532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007029 RMS 0.000002277 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012318 RMS 0.000002100 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 --- -0.07495 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04213 0.04429 0.04712 Eigenvalues --- 0.05447 0.07219 0.07904 0.08495 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15126 0.16088 Eigenvalues --- 0.18492 0.22374 0.25907 0.26451 0.26828 Eigenvalues --- 0.26897 0.27044 0.27600 0.27924 0.28068 Eigenvalues --- 0.28527 0.36633 0.37091 0.39172 0.44803 Eigenvalues --- 0.50192 0.53859 0.62496 0.75609 0.76644 Eigenvalues --- 0.81668 Eigenvectors required to have negative eigenvalues: R14 R18 D12 D23 R15 1 0.76461 -0.23250 -0.18915 0.18350 0.16937 D24 R12 R11 D27 D10 1 0.16461 -0.16225 -0.15557 -0.15019 -0.14114 Angle between quadratic step and forces= 69.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53484 0.00000 0.00000 -0.00001 -0.00001 2.53484 R2 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R3 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R4 2.80996 0.00000 0.00000 0.00001 0.00001 2.80997 R5 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R6 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53220 R7 2.81132 0.00000 0.00000 0.00000 0.00000 2.81132 R8 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R9 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R10 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R11 2.62152 0.00000 0.00000 0.00000 0.00000 2.62153 R12 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R13 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R14 3.62421 0.00000 0.00000 0.00004 0.00004 3.62425 R15 2.66454 0.00000 0.00000 -0.00001 -0.00001 2.66454 R16 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R17 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R18 2.78077 0.00001 0.00000 0.00002 0.00002 2.78079 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 A1 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A2 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A3 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A4 2.15278 0.00000 0.00000 -0.00001 -0.00001 2.15277 A5 2.11886 0.00000 0.00000 0.00001 0.00001 2.11887 A6 2.01143 0.00000 0.00000 0.00000 0.00000 2.01144 A7 2.16631 0.00000 0.00000 -0.00001 -0.00001 2.16630 A8 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A9 2.10673 0.00000 0.00000 0.00002 0.00002 2.10675 A10 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A11 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A12 1.97356 0.00000 0.00000 0.00000 0.00000 1.97357 A13 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A14 2.08799 0.00000 0.00000 -0.00001 -0.00001 2.08798 A15 2.10212 0.00000 0.00000 0.00000 0.00000 2.10212 A16 2.08647 0.00000 0.00000 0.00000 0.00000 2.08647 A17 2.04578 0.00000 0.00000 0.00002 0.00002 2.04579 A18 1.63240 0.00000 0.00000 -0.00005 -0.00005 1.63235 A19 2.11136 0.00000 0.00000 -0.00001 -0.00001 2.11134 A20 1.67337 0.00000 0.00000 0.00003 0.00003 1.67340 A21 1.66839 0.00000 0.00000 0.00002 0.00002 1.66841 A22 2.05871 0.00000 0.00000 0.00001 0.00001 2.05872 A23 2.11118 0.00000 0.00000 -0.00001 -0.00001 2.11117 A24 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A25 2.08930 0.00000 0.00000 -0.00001 -0.00001 2.08930 A26 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A27 2.08355 0.00000 0.00000 0.00001 0.00001 2.08356 A28 2.28111 0.00000 0.00000 -0.00003 -0.00003 2.28108 A29 2.09580 0.00001 0.00000 0.00003 0.00003 2.09583 D1 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D2 -0.01985 0.00000 0.00000 0.00000 0.00000 -0.01985 D3 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D4 3.13208 0.00000 0.00000 0.00000 0.00000 3.13208 D5 0.00958 0.00000 0.00000 -0.00006 -0.00006 0.00952 D6 3.13849 0.00000 0.00000 -0.00001 -0.00001 3.13848 D7 -3.11597 0.00000 0.00000 -0.00005 -0.00005 -3.11602 D8 0.01295 0.00000 0.00000 -0.00001 -0.00001 0.01294 D9 0.11695 0.00000 0.00000 0.00000 0.00000 0.11695 D10 -2.64967 0.00000 0.00000 0.00004 0.00004 -2.64963 D11 -3.04035 0.00000 0.00000 0.00000 0.00000 -3.04035 D12 0.47622 0.00000 0.00000 0.00003 0.00003 0.47625 D13 -3.13339 0.00000 0.00000 0.00003 0.00003 -3.13336 D14 0.00608 0.00000 0.00000 0.00004 0.00004 0.00612 D15 0.02155 0.00000 0.00000 -0.00002 -0.00002 0.02153 D16 -3.12217 0.00000 0.00000 -0.00001 -0.00001 -3.12218 D17 -0.51195 0.00000 0.00000 0.00000 0.00000 -0.51195 D18 2.92510 0.00000 0.00000 0.00000 0.00000 2.92510 D19 1.21233 0.00000 0.00000 0.00000 0.00000 1.21234 D20 2.61743 0.00000 0.00000 0.00005 0.00005 2.61748 D21 -0.22870 0.00000 0.00000 0.00005 0.00005 -0.22865 D22 -1.94147 0.00000 0.00000 0.00005 0.00005 -1.94142 D23 -0.49151 0.00000 0.00000 -0.00005 -0.00005 -0.49156 D24 2.77952 0.00000 0.00000 -0.00007 -0.00007 2.77944 D25 3.04097 0.00000 0.00000 -0.00002 -0.00002 3.04095 D26 0.02880 0.00000 0.00000 -0.00004 -0.00004 0.02877 D27 0.53183 0.00000 0.00000 -0.00002 -0.00002 0.53181 D28 -2.77178 0.00000 0.00000 0.00001 0.00001 -2.77177 D29 -2.91656 0.00000 0.00000 -0.00001 -0.00001 -2.91657 D30 0.06301 0.00000 0.00000 0.00002 0.00002 0.06303 D31 -1.16882 0.00000 0.00000 0.00002 0.00002 -1.16880 D32 1.81075 0.00000 0.00000 0.00005 0.00005 1.81080 D33 -0.97738 0.00000 0.00000 -0.00012 -0.00012 -0.97750 D34 1.12050 0.00000 0.00000 -0.00013 -0.00013 1.12037 D35 -3.03342 0.00000 0.00000 -0.00013 -0.00013 -3.03355 D36 -0.02238 0.00000 0.00000 0.00005 0.00005 -0.02233 D37 2.99124 0.00000 0.00000 0.00007 0.00007 2.99131 D38 -3.00286 0.00000 0.00000 0.00002 0.00002 -3.00284 D39 0.01077 0.00000 0.00000 0.00004 0.00004 0.01080 D40 1.84477 0.00000 0.00000 0.00018 0.00018 1.84495 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000250 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-1.257655D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 -DE/DX = 0.0 ! ! R2 R(1,6) 1.08 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0796 -DE/DX = 0.0 ! ! R4 R(2,3) 1.487 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4794 -DE/DX = 0.0 ! ! R6 R(3,4) 1.34 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4877 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0806 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0816 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R11 R(7,11) 1.3872 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3929 -DE/DX = 0.0 ! ! R13 R(8,12) 1.0917 -DE/DX = 0.0 ! ! R14 R(8,18) 1.9178 -DE/DX = 0.0 ! ! R15 R(10,11) 1.41 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0844 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0904 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.2967 -DE/DX = 0.0 ! ! A2 A(2,1,15) 123.6919 -DE/DX = 0.0 ! ! A3 A(6,1,15) 113.0091 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.3452 -DE/DX = 0.0 ! ! A5 A(1,2,7) 121.4017 -DE/DX = 0.0 ! ! A6 A(3,2,7) 115.2466 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.1203 -DE/DX = 0.0 ! ! A8 A(2,3,8) 115.1691 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.7066 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.5075 -DE/DX = 0.0 ! ! A11 A(3,4,16) 123.4155 -DE/DX = 0.0 ! ! A12 A(9,4,16) 113.0769 -DE/DX = 0.0 ! ! A13 A(2,7,5) 116.2526 -DE/DX = 0.0 ! ! A14 A(2,7,11) 119.6331 -DE/DX = 0.0 ! ! A15 A(5,7,11) 120.4429 -DE/DX = 0.0 ! ! A16 A(3,8,10) 119.5458 -DE/DX = 0.0 ! ! A17 A(3,8,12) 117.2145 -DE/DX = 0.0 ! ! A18 A(3,8,18) 93.5298 -DE/DX = 0.0 ! ! A19 A(10,8,12) 120.9719 -DE/DX = 0.0 ! ! A20 A(10,8,18) 95.877 -DE/DX = 0.0 ! ! A21 A(12,8,18) 95.5917 -DE/DX = 0.0 ! ! A22 A(8,10,11) 117.9554 -DE/DX = 0.0 ! ! A23 A(8,10,13) 120.9614 -DE/DX = 0.0 ! ! A24 A(11,10,13) 120.4217 -DE/DX = 0.0 ! ! A25 A(7,11,10) 119.7083 -DE/DX = 0.0 ! ! A26 A(7,11,14) 120.5004 -DE/DX = 0.0 ! ! A27 A(10,11,14) 119.3788 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6982 -DE/DX = 0.0 ! ! A29 A(8,18,17) 120.0806 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.8371 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -1.1372 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 0.4294 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 179.4551 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 0.5489 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 179.8224 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) -178.5317 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 0.7418 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) 6.7006 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) -151.8147 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) -174.1993 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) 27.2854 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -179.5301 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) 0.3482 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) 1.2347 -DE/DX = 0.0 ! ! D16 D(8,3,4,16) -178.8871 -DE/DX = 0.0 ! ! D17 D(2,3,8,10) -29.3328 -DE/DX = 0.0 ! ! D18 D(2,3,8,12) 167.5961 -DE/DX = 0.0 ! ! D19 D(2,3,8,18) 69.4616 -DE/DX = 0.0 ! ! D20 D(4,3,8,10) 149.9677 -DE/DX = 0.0 ! ! D21 D(4,3,8,12) -13.1034 -DE/DX = 0.0 ! ! D22 D(4,3,8,18) -111.238 -DE/DX = 0.0 ! ! D23 D(2,7,11,10) -28.1612 -DE/DX = 0.0 ! ! D24 D(2,7,11,14) 159.2545 -DE/DX = 0.0 ! ! D25 D(5,7,11,10) 174.2345 -DE/DX = 0.0 ! ! D26 D(5,7,11,14) 1.6502 -DE/DX = 0.0 ! ! D27 D(3,8,10,11) 30.4719 -DE/DX = 0.0 ! ! D28 D(3,8,10,13) -158.8115 -DE/DX = 0.0 ! ! D29 D(12,8,10,11) -167.1066 -DE/DX = 0.0 ! ! D30 D(12,8,10,13) 3.61 -DE/DX = 0.0 ! ! D31 D(18,8,10,11) -66.9684 -DE/DX = 0.0 ! ! D32 D(18,8,10,13) 103.7482 -DE/DX = 0.0 ! ! D33 D(3,8,18,17) -55.9998 -DE/DX = 0.0 ! ! D34 D(10,8,18,17) 64.2 -DE/DX = 0.0 ! ! D35 D(12,8,18,17) -173.8021 -DE/DX = 0.0 ! ! D36 D(8,10,11,7) -1.2822 -DE/DX = 0.0 ! ! D37 D(8,10,11,14) 171.3856 -DE/DX = 0.0 ! ! D38 D(13,10,11,7) -172.0511 -DE/DX = 0.0 ! ! D39 D(13,10,11,14) 0.6168 -DE/DX = 0.0 ! ! D40 D(19,17,18,8) 105.6976 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RPM6|ZDO|C8H8O2S1|AS6115|22-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||a lt-da exo ts opt||0,1|C,1.0018816947,2.1166595706,0.9719583331|C,0.733 548956,0.8341807275,0.6846480894|C,1.4123248478,0.0809193353,-0.402977 673|C,2.3617760704,0.596863626,-1.1953832941|H,-0.8391827242,0.6225073 236,2.1967874973|H,0.5065567282,2.6637871885,1.7604895177|C,-0.2615581 907,0.0622631542,1.4608897496|C,0.9772426482,-1.3330038671,-0.56026962 58|H,2.8435273108,0.0423790461,-1.9879789232|C,0.5192074356,-2.0382658 138,0.5500864951|C,-0.1263101826,-1.3138082866,1.5731278433|H,1.291941 4121,-1.8543547214,-1.4663585197|H,0.5192821086,-3.1226485865,0.561203 8774|H,-0.6178891818,-1.8540188231,2.3827860571|H,1.7259926151,2.71160 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YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 18:05:20 2018.