Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13608. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\funky_endo _ts_calc.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; ------------------ funky_endo_ts_calc ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.79567 -1.28483 0. C -0.97789 -1.20286 -1.09641 C -0.15954 0.01059 -1.34647 C -0.67018 1.27375 -0.74835 C -1.86863 1.14076 0.10323 C -2.25444 -0.07229 0.60821 H -2.21343 -2.23159 0.32964 H -0.75992 -2.07801 -1.71083 H -2.28997 2.06683 0.49834 H -3.00022 -0.1398 1.40262 C -0.08787 2.46725 -0.94283 H -0.44819 3.3838 -0.50111 H 0.79533 2.61053 -1.54684 C 0.97836 -0.07015 -2.0512 H 1.62722 0.77348 -2.2386 H 1.34219 -0.98868 -2.48914 O -2.409 -0.44947 -2.3435 S -3.13523 0.7327 -1.93169 O -4.48441 0.90357 -1.51289 Add virtual bond connecting atoms O17 and C2 Dist= 3.86D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3703 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.432 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0861 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4848 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0913 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.0423 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.3409 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4762 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3421 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3694 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0914 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0917 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0794 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4473 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.423 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.7107 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6397 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.0773 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8352 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4485 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 95.3054 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 116.7741 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 88.9627 calculate D2E/DX2 analytically ! ! A9 A(8,2,17) 95.2787 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.9078 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 120.4651 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 123.6147 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.7227 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.2132 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.06 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.4159 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 116.4743 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 120.6202 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.2103 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 118.3949 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 121.0356 calculate D2E/DX2 analytically ! ! A22 A(4,11,12) 123.4341 calculate D2E/DX2 analytically ! ! A23 A(4,11,13) 123.6456 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.9166 calculate D2E/DX2 analytically ! ! A25 A(3,14,15) 123.6187 calculate D2E/DX2 analytically ! ! A26 A(3,14,16) 123.3576 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 113.0236 calculate D2E/DX2 analytically ! ! A28 A(2,17,18) 118.6338 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 131.1174 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 23.5944 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -167.8717 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -68.3689 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -165.1635 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 3.3705 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,17) 102.8733 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.5415 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 172.6499 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -172.0118 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 1.1796 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -25.0647 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,14) 153.7042 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) 165.8853 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,14) -15.3458 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) 70.4957 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,14) -110.7354 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) 53.2744 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,18) -67.6014 calculate D2E/DX2 analytically ! ! D19 D(8,2,17,18) 175.6039 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 4.5074 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -176.2293 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,5) -174.2184 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,11) 5.045 calculate D2E/DX2 analytically ! ! D24 D(2,3,14,15) -178.1312 calculate D2E/DX2 analytically ! ! D25 D(2,3,14,16) 1.7308 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,15) 0.539 calculate D2E/DX2 analytically ! ! D27 D(4,3,14,16) -179.5989 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 17.4908 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,9) -176.3553 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) -161.7897 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,9) 4.3642 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,12) -179.2318 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,13) 0.0238 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,12) -0.0066 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,13) 179.249 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) -20.4325 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,10) 166.5585 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,1) 173.9816 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,10) 0.9726 calculate D2E/DX2 analytically ! ! D40 D(2,17,18,19) -108.8692 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 -1.795666 -1.284830 0.000000 2 6 0 -0.977893 -1.202857 -1.096412 3 6 0 -0.159543 0.010593 -1.346473 4 6 0 -0.670183 1.273750 -0.748354 5 6 0 -1.868634 1.140758 0.103233 6 6 0 -2.254438 -0.072286 0.608209 7 1 0 -2.213432 -2.231595 0.329642 8 1 0 -0.759919 -2.078015 -1.710833 9 1 0 -2.289973 2.066830 0.498341 10 1 0 -3.000220 -0.139805 1.402617 11 6 0 -0.087872 2.467254 -0.942831 12 1 0 -0.448195 3.383799 -0.501109 13 1 0 0.795328 2.610533 -1.546838 14 6 0 0.978359 -0.070147 -2.051204 15 1 0 1.627223 0.773482 -2.238598 16 1 0 1.342186 -0.988680 -2.489139 17 8 0 -2.408999 -0.449470 -2.343496 18 16 0 -3.135233 0.732704 -1.931687 19 8 0 -4.484411 0.903568 -1.512888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370252 0.000000 3 C 2.483548 1.484819 0.000000 4 C 2.893627 2.519804 1.487974 0.000000 5 C 2.428880 2.779406 2.509963 1.476202 0.000000 6 C 1.432010 2.411118 2.866398 2.482326 1.369424 7 H 1.086074 2.149067 3.472064 3.978836 3.397486 8 H 2.151479 1.091296 2.203518 3.488373 3.857536 9 H 3.424370 3.867253 3.488579 2.192474 1.091442 10 H 2.174711 3.386005 3.955953 3.471871 2.146795 11 C 4.228904 3.779608 2.490632 1.342147 2.454578 12 H 4.884965 4.655360 3.489481 2.136051 2.722886 13 H 4.927455 4.229555 2.776979 2.138291 3.461165 14 C 3.657610 2.453891 1.340890 2.494227 3.770048 15 H 4.578661 3.463688 2.137854 2.783733 4.223752 16 H 4.016171 2.714466 2.135280 3.492642 4.643734 17 O 2.562416 2.042272 2.503151 2.921891 2.967710 18 S 3.097789 3.016322 3.117475 2.787379 2.431395 19 O 3.782495 4.111709 4.419229 3.907670 3.083893 6 7 8 9 10 6 C 0.000000 7 H 2.177590 0.000000 8 H 3.410937 2.509945 0.000000 9 H 2.142230 4.302415 4.939763 0.000000 10 H 1.091711 2.479092 4.297578 2.488253 0.000000 11 C 3.680896 5.311909 4.658427 2.662060 4.558471 12 H 4.054334 5.944650 5.602858 2.474965 4.748978 13 H 4.598132 6.001668 4.942486 3.741317 5.538035 14 C 4.186103 4.530763 2.677498 4.663566 5.269044 15 H 4.887425 5.511531 3.756064 4.950556 5.958672 16 H 4.834154 4.704549 2.492239 5.608365 5.892609 17 O 2.979718 3.218677 2.402475 3.797627 3.805101 18 S 2.806222 3.840624 3.686602 2.898171 3.449215 19 O 3.228641 4.287366 4.775025 3.195900 3.433893 11 12 13 14 15 11 C 0.000000 12 H 1.079354 0.000000 13 H 1.079535 1.799400 0.000000 14 C 2.967110 4.045688 2.733849 0.000000 15 H 2.736682 3.760317 2.131980 1.080672 0.000000 16 H 4.047174 5.126041 3.760495 1.080676 1.802563 17 O 3.982056 4.683278 4.501777 3.421040 4.218732 18 S 3.643200 4.036710 4.373061 4.192910 4.772509 19 O 4.701025 4.844201 5.548921 5.574923 6.155944 16 17 18 19 16 H 0.000000 17 O 3.792538 0.000000 18 S 4.829202 1.447252 0.000000 19 O 6.203459 2.613036 1.422979 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 -0.076652 -1.652171 1.146102 2 6 0 0.741121 -1.570198 0.049690 3 6 0 1.559471 -0.356748 -0.200371 4 6 0 1.048831 0.906409 0.397748 5 6 0 -0.149620 0.773417 1.249335 6 6 0 -0.535424 -0.439627 1.754311 7 1 0 -0.494418 -2.598936 1.475744 8 1 0 0.959095 -2.445356 -0.564731 9 1 0 -0.570959 1.699489 1.644443 10 1 0 -1.281206 -0.507146 2.548719 11 6 0 1.631142 2.099913 0.203271 12 1 0 1.270820 3.016458 0.644993 13 1 0 2.514342 2.243192 -0.400736 14 6 0 2.697373 -0.437488 -0.905102 15 1 0 3.346237 0.406140 -1.092496 16 1 0 3.061200 -1.356022 -1.343037 17 8 0 -0.689985 -0.816811 -1.197394 18 16 0 -1.416219 0.365363 -0.785585 19 8 0 -2.765397 0.536228 -0.366786 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5142827 0.9325848 0.8588470 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.144851895565 -3.122150667005 2.165818835930 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 1.400515141340 -2.967244426410 0.093900427121 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 2.946972937213 -0.674156530354 -0.378646379395 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.982003616744 1.712864437134 0.751634725481 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.282740602425 1.461546389166 2.360900933806 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -1.011804918285 -0.830774426021 3.315167277486 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -0.934315547011 -4.911277086321 2.788751937827 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 1.812426006106 -4.621053443966 -1.067186993173 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.078955604792 3.211568992606 3.107546846718 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -2.421128676213 -0.958366589713 4.816380835260 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 C11 Shell 11 SP 6 bf 29 - 32 3.082412339116 3.968259936474 0.384126456335 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 33 - 33 2.401500863215 5.700279098178 1.218860063206 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 34 - 34 4.751418508685 4.239017704994 -0.757281356011 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 C14 Shell 14 SP 6 bf 35 - 38 5.097296055661 -0.826733407511 -1.710394966750 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 6.323471601690 0.767494138323 -2.064518305696 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 5.784829131252 -2.562509345966 -2.537972180755 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 O17 Shell 17 SP 6 bf 41 - 44 -1.303883008115 -1.543548834864 -2.262746797583 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 S18 Shell 18 SPD 6 bf 45 - 53 -2.676265972175 0.690436514942 -1.484540568525 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 O19 Shell 19 SP 6 bf 54 - 57 -5.225842838250 1.013323142360 -0.693125153799 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 346.5941327995 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) = 0.460391681270E-02 A.U. after 20 cycles NFock= 19 Conv=0.50D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.12D-05 Max=9.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.34D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.34D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.43D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.66D-08 Max=7.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.85D-08 Max=2.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.92D-09 Max=3.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17608 -1.10979 -1.08081 -1.01721 -0.99401 Alpha occ. eigenvalues -- -0.90350 -0.84595 -0.77242 -0.74401 -0.72013 Alpha occ. eigenvalues -- -0.63407 -0.60969 -0.60007 -0.58136 -0.54581 Alpha occ. eigenvalues -- -0.54286 -0.52836 -0.52443 -0.51289 -0.49261 Alpha occ. eigenvalues -- -0.47652 -0.45496 -0.44234 -0.43608 -0.42879 Alpha occ. eigenvalues -- -0.40376 -0.37893 -0.34860 -0.31704 Alpha virt. eigenvalues -- -0.03159 -0.01464 0.01543 0.02764 0.04558 Alpha virt. eigenvalues -- 0.08362 0.10144 0.13466 0.13581 0.14979 Alpha virt. eigenvalues -- 0.16365 0.17642 0.18888 0.19524 0.20451 Alpha virt. eigenvalues -- 0.21011 0.21200 0.21370 0.21769 0.22156 Alpha virt. eigenvalues -- 0.22269 0.22724 0.23444 0.28195 0.29168 Alpha virt. eigenvalues -- 0.29655 0.30308 0.33373 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17608 -1.10979 -1.08081 -1.01721 -0.99401 1 1 C 1S 0.07551 -0.24734 -0.19429 0.34906 0.17359 2 1PX -0.00238 -0.03315 -0.02829 -0.02179 0.07984 3 1PY 0.03689 -0.08542 -0.06504 0.08237 -0.04492 4 1PZ -0.01725 0.05034 0.01875 0.00812 -0.10221 5 2 C 1S 0.06459 -0.27718 -0.19751 0.11417 0.37783 6 1PX -0.02247 0.02090 -0.01469 -0.12439 0.04492 7 1PY 0.02954 -0.08278 -0.04667 -0.04657 0.01550 8 1PZ 0.01317 -0.04125 -0.05247 0.11691 -0.00356 9 3 C 1S 0.05667 -0.29687 -0.24542 -0.31464 0.29871 10 1PX -0.02885 0.05566 0.01209 -0.13157 0.06991 11 1PY 0.00367 -0.00421 -0.01098 -0.09895 -0.18410 12 1PZ 0.01155 -0.03220 -0.03066 0.07006 -0.07821 13 4 C 1S 0.07260 -0.28712 -0.25394 -0.29911 -0.32106 14 1PX -0.02843 0.02268 0.00383 -0.13726 0.06349 15 1PY -0.02072 0.06006 0.03088 -0.07349 -0.17647 16 1PZ 0.00211 0.00013 -0.01161 0.09182 -0.07662 17 5 C 1S 0.10747 -0.24845 -0.23059 0.14533 -0.35382 18 1PX -0.01276 -0.05009 -0.03508 -0.09542 -0.04624 19 1PY -0.03519 0.07863 0.05547 -0.14275 -0.03181 20 1PZ -0.02977 0.03130 0.01156 0.08150 0.01546 21 6 C 1S 0.09866 -0.24367 -0.21937 0.38360 -0.14079 22 1PX 0.00735 -0.06023 -0.04665 0.02508 -0.00266 23 1PY 0.01363 -0.00845 -0.01842 -0.03383 -0.13678 24 1PZ -0.04364 0.07709 0.05299 -0.05389 0.00080 25 7 H 1S 0.01979 -0.06892 -0.05653 0.13000 0.06879 26 8 H 1S 0.01511 -0.08625 -0.06126 0.02362 0.17299 27 9 H 1S 0.03501 -0.07023 -0.07889 0.03711 -0.16486 28 10 H 1S 0.02927 -0.06751 -0.06829 0.14725 -0.05873 29 11 C 1S 0.02009 -0.12502 -0.13358 -0.32459 -0.32619 30 1PX -0.01050 0.03166 0.02776 0.01930 0.08007 31 1PY -0.01410 0.07018 0.06509 0.10625 0.07117 32 1PZ 0.00218 -0.00804 -0.01113 0.00752 -0.04298 33 12 H 1S 0.00720 -0.03998 -0.04544 -0.10921 -0.14500 34 13 H 1S 0.00522 -0.04399 -0.04843 -0.14471 -0.09963 35 14 C 1S 0.01228 -0.13150 -0.13214 -0.34278 0.30802 36 1PX -0.01102 0.06797 0.05608 0.08565 -0.08897 37 1PY 0.00129 -0.00615 -0.00771 -0.04040 -0.04764 38 1PZ 0.00575 -0.04172 -0.04017 -0.05796 0.04456 39 15 H 1S 0.00376 -0.04533 -0.04878 -0.15055 0.09076 40 16 H 1S 0.00341 -0.04346 -0.04404 -0.11737 0.14034 41 17 O 1S 0.40836 -0.31862 0.54132 -0.04946 0.02585 42 1PX -0.13432 -0.00982 -0.10274 0.01423 0.03256 43 1PY 0.17691 -0.07073 0.15319 -0.02857 -0.02736 44 1PZ 0.08688 -0.05995 0.02386 0.02192 0.01898 45 18 S 1S 0.62056 0.06473 0.08080 -0.03252 -0.01659 46 1PX -0.12717 -0.29981 0.23711 0.00431 -0.04216 47 1PY -0.17130 0.13069 -0.22181 0.00624 -0.01537 48 1PZ 0.03594 0.05530 -0.15051 0.03811 -0.02118 49 1D 0 -0.04765 -0.00889 -0.00962 0.00601 -0.00559 50 1D+1 -0.04742 -0.02206 -0.00021 0.00616 -0.00504 51 1D-1 0.02843 -0.00585 0.02391 -0.00565 -0.00335 52 1D+2 0.03468 0.04886 -0.05190 -0.00190 0.00594 53 1D-2 -0.06032 0.01065 -0.03554 0.00536 -0.00305 54 19 O 1S 0.45951 0.44428 -0.35594 -0.02560 0.06166 55 1PX 0.24608 0.14335 -0.09421 -0.00805 0.00625 56 1PY -0.06030 -0.00897 -0.01269 0.00111 -0.00606 57 1PZ -0.07483 -0.05287 0.01528 0.01295 -0.01155 6 7 8 9 10 O O O O O Eigenvalues -- -0.90350 -0.84595 -0.77242 -0.74401 -0.72013 1 1 C 1S -0.27571 0.30360 -0.10111 0.10993 -0.23530 2 1PX -0.09952 -0.14089 0.10239 0.02716 0.01220 3 1PY 0.11205 0.01173 -0.09927 -0.08036 0.14872 4 1PZ 0.14875 0.15979 -0.15959 -0.03835 0.01498 5 2 C 1S -0.32171 -0.19249 0.26521 0.00218 0.13206 6 1PX 0.10917 -0.09709 0.01973 -0.03247 0.18433 7 1PY 0.08281 -0.09186 -0.17916 -0.07472 0.12310 8 1PZ -0.09953 0.09019 -0.09613 0.10403 -0.14579 9 3 C 1S 0.12627 -0.15806 -0.22679 -0.09314 0.18983 10 1PX 0.17871 0.21300 0.07247 0.04783 -0.08680 11 1PY 0.01599 0.05698 -0.27579 0.00479 -0.16716 12 1PZ -0.10765 -0.10819 -0.11729 -0.01608 -0.00139 13 4 C 1S -0.13822 -0.14704 -0.22314 -0.00138 -0.20108 14 1PX -0.07967 0.17499 -0.12821 -0.08397 0.14455 15 1PY -0.15260 0.19378 0.24574 0.03570 -0.00940 16 1PZ 0.03775 -0.07165 0.13636 0.02272 -0.11773 17 5 C 1S 0.27709 -0.23161 0.27719 0.03604 -0.13523 18 1PX -0.11161 -0.09190 -0.11142 0.00297 -0.18411 19 1PY -0.10548 -0.07209 0.14664 0.07777 -0.15346 20 1PZ 0.10414 0.09443 0.10589 -0.10429 0.12869 21 6 C 1S 0.28457 0.28426 -0.07208 -0.13707 0.20287 22 1PX -0.03542 -0.06314 -0.02096 0.02069 -0.10547 23 1PY 0.19104 -0.21848 0.22880 -0.03205 0.08736 24 1PZ 0.03119 0.05966 0.01085 -0.07300 0.08958 25 7 H 1S -0.13179 0.18915 -0.04668 0.07772 -0.18596 26 8 H 1S -0.13722 -0.08147 0.24246 -0.00525 0.07048 27 9 H 1S 0.11806 -0.09702 0.24790 0.03369 -0.06880 28 10 H 1S 0.14530 0.18502 -0.02794 -0.10187 0.17244 29 11 C 1S -0.32561 0.31712 0.18162 -0.04349 0.24046 30 1PX 0.02424 0.07435 -0.01689 -0.03564 0.13294 31 1PY 0.02510 0.05554 0.17967 0.00149 0.16973 32 1PZ -0.00961 -0.03738 0.04546 0.01013 -0.06935 33 12 H 1S -0.14465 0.15095 0.18916 -0.01106 0.16015 34 13 H 1S -0.12852 0.20370 0.08350 -0.03669 0.20638 35 14 C 1S 0.36402 0.27195 0.17099 0.10870 -0.22822 36 1PX -0.02387 0.08290 0.10465 0.07608 -0.19079 37 1PY -0.00180 0.04295 -0.12117 -0.00671 -0.04559 38 1PZ 0.01401 -0.03803 -0.09484 -0.04274 0.09745 39 15 H 1S 0.15220 0.18389 0.07848 0.07797 -0.19828 40 16 H 1S 0.16021 0.12945 0.18387 0.08046 -0.15021 41 17 O 1S -0.02685 0.03516 0.09491 -0.47735 -0.16839 42 1PX -0.02781 -0.06250 0.04775 -0.14877 -0.01094 43 1PY 0.03579 0.00250 -0.07461 0.23830 0.08820 44 1PZ -0.02488 -0.02933 0.00866 0.07705 0.03527 45 18 S 1S 0.02479 -0.02438 -0.04981 0.48645 0.17702 46 1PX 0.02510 -0.03219 -0.00362 0.06143 0.00538 47 1PY 0.00360 -0.03935 0.01040 0.04873 0.01017 48 1PZ 0.01892 -0.03926 0.03436 0.00688 -0.00188 49 1D 0 0.00642 -0.00127 0.00252 0.00804 0.00252 50 1D+1 0.00224 -0.00488 0.00189 0.00837 -0.00095 51 1D-1 0.00335 0.00383 -0.00125 -0.00105 -0.00422 52 1D+2 -0.00486 -0.00792 -0.00055 -0.00952 0.00192 53 1D-2 0.00098 -0.00259 0.00238 0.00591 -0.00042 54 19 O 1S -0.05544 -0.00035 0.03687 -0.47407 -0.18045 55 1PX 0.00355 -0.00971 -0.01399 0.24167 0.10627 56 1PY 0.00173 -0.01066 0.00751 -0.01842 -0.01444 57 1PZ 0.00999 -0.00898 0.01938 -0.06523 -0.03031 11 12 13 14 15 O O O O O Eigenvalues -- -0.63407 -0.60969 -0.60007 -0.58136 -0.54581 1 1 C 1S -0.04645 -0.04212 0.18781 0.02460 0.02180 2 1PX 0.13454 0.09414 0.02586 -0.25186 -0.02695 3 1PY 0.30300 -0.17620 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0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.04557 52 1D+2 0.00000 0.10814 53 1D-2 0.00000 0.00000 0.17417 54 19 O 1S 0.00000 0.00000 0.00000 1.87402 55 1PX 0.00000 0.00000 0.00000 0.00000 1.46720 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.65710 57 1PZ 0.00000 1.61411 Gross orbital populations: 1 1 1 C 1S 1.10452 2 1PX 1.09906 3 1PY 1.05976 4 1PZ 1.04838 5 2 C 1S 1.12355 6 1PX 0.88809 7 1PY 1.00477 8 1PZ 0.92499 9 3 C 1S 1.09744 10 1PX 0.96244 11 1PY 0.96290 12 1PZ 0.96607 13 4 C 1S 1.08691 14 1PX 0.93735 15 1PY 0.94776 16 1PZ 0.94115 17 5 C 1S 1.11922 18 1PX 1.04947 19 1PY 1.06504 20 1PZ 1.07123 21 6 C 1S 1.11115 22 1PX 0.98533 23 1PY 0.95955 24 1PZ 0.97446 25 7 H 1S 0.83269 26 8 H 1S 0.85252 27 9 H 1S 0.83244 28 10 H 1S 0.85255 29 11 C 1S 1.12162 30 1PX 1.10948 31 1PY 1.06174 32 1PZ 1.10090 33 12 H 1S 0.83968 34 13 H 1S 0.83836 35 14 C 1S 1.12363 36 1PX 1.03917 37 1PY 1.14846 38 1PZ 1.02533 39 15 H 1S 0.84104 40 16 H 1S 0.84151 41 17 O 1S 1.88388 42 1PX 1.56002 43 1PY 1.58222 44 1PZ 1.58612 45 18 S 1S 1.88533 46 1PX 0.79413 47 1PY 0.86574 48 1PZ 0.79317 49 1D 0 0.06075 50 1D+1 0.09662 51 1D-1 0.04557 52 1D+2 0.10814 53 1D-2 0.17417 54 19 O 1S 1.87402 55 1PX 1.46720 56 1PY 1.65710 57 1PZ 1.61411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.311718 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.941396 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.988854 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.913164 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.304961 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.030485 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.832692 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852521 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832440 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852552 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.393747 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839678 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 0.838363 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.336578 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841041 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841514 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.612245 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.823626 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.612423 Mulliken charges: 1 1 C -0.311718 2 C 0.058604 3 C 0.011146 4 C 0.086836 5 C -0.304961 6 C -0.030485 7 H 0.167308 8 H 0.147479 9 H 0.167560 10 H 0.147448 11 C -0.393747 12 H 0.160322 13 H 0.161637 14 C -0.336578 15 H 0.158959 16 H 0.158486 17 O -0.612245 18 S 1.176374 19 O -0.612423 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.144409 2 C 0.206083 3 C 0.011146 4 C 0.086836 5 C -0.137401 6 C 0.116963 11 C -0.071788 14 C -0.019134 17 O -0.612245 18 S 1.176374 19 O -0.612423 APT charges: 1 1 C -0.311718 2 C 0.058604 3 C 0.011146 4 C 0.086836 5 C -0.304961 6 C -0.030485 7 H 0.167308 8 H 0.147479 9 H 0.167560 10 H 0.147448 11 C -0.393747 12 H 0.160322 13 H 0.161637 14 C -0.336578 15 H 0.158959 16 H 0.158486 17 O -0.612245 18 S 1.176374 19 O -0.612423 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.144409 2 C 0.206083 3 C 0.011146 4 C 0.086836 5 C -0.137401 6 C 0.116963 11 C -0.071788 14 C -0.019134 17 O -0.612245 18 S 1.176374 19 O -0.612423 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0669 Y= 0.4539 Z= 0.0354 Tot= 2.1164 N-N= 3.465941327995D+02 E-N=-6.214363467266D+02 KE=-3.449654287324D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.176083 -0.918929 2 O -1.109790 -1.014913 3 O -1.080807 -0.952673 4 O -1.017213 -1.024301 5 O -0.994010 -1.005347 6 O -0.903502 -0.911927 7 O -0.845951 -0.860648 8 O -0.772416 -0.775635 9 O -0.744010 -0.630260 10 O -0.720133 -0.716244 11 O -0.634070 -0.628348 12 O -0.609693 -0.580657 13 O -0.600066 -0.611001 14 O -0.581364 -0.480468 15 O -0.545811 -0.388923 16 O -0.542861 -0.445403 17 O -0.528362 -0.524536 18 O -0.524430 -0.450177 19 O -0.512888 -0.527523 20 O -0.492605 -0.481222 21 O -0.476518 -0.398104 22 O -0.454960 -0.441664 23 O -0.442338 -0.357488 24 O -0.436079 -0.373448 25 O -0.428795 -0.368095 26 O -0.403762 -0.398230 27 O -0.378928 -0.365851 28 O -0.348598 -0.267018 29 O -0.317043 -0.349238 30 V -0.031591 -0.304728 31 V -0.014642 -0.146951 32 V 0.015431 -0.141192 33 V 0.027636 -0.277448 34 V 0.045579 -0.215924 35 V 0.083620 -0.220763 36 V 0.101440 -0.056291 37 V 0.134655 -0.220847 38 V 0.135811 -0.222441 39 V 0.149790 -0.240076 40 V 0.163654 -0.191174 41 V 0.176415 -0.210391 42 V 0.188875 -0.231658 43 V 0.195238 -0.214921 44 V 0.204510 -0.191348 45 V 0.210110 -0.235156 46 V 0.212001 -0.245358 47 V 0.213698 -0.231809 48 V 0.217691 -0.230626 49 V 0.221561 -0.235907 50 V 0.222692 -0.240246 51 V 0.227242 -0.243774 52 V 0.234438 -0.246282 53 V 0.281951 -0.065713 54 V 0.291683 -0.126346 55 V 0.296552 -0.101774 56 V 0.303084 -0.108368 57 V 0.333731 -0.044349 Total kinetic energy from orbitals=-3.449654287324D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.172 -12.283 96.873 -29.500 3.983 62.531 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 0.000003671 -0.000018115 -0.000003429 2 6 0.007514922 -0.003957012 0.006544901 3 6 -0.000003323 0.000003652 0.000004046 4 6 0.000012024 -0.000005137 -0.000003389 5 6 0.002182238 0.000697645 0.003506739 6 6 -0.000002230 0.000024614 0.000005502 7 1 0.000000679 0.000009739 0.000001780 8 1 0.000002051 0.000007110 0.000002801 9 1 0.000001772 -0.000007543 0.000000047 10 1 0.000001177 -0.000002831 -0.000004223 11 6 -0.000004648 -0.000002525 0.000013965 12 1 -0.000000287 -0.000001081 -0.000003498 13 1 0.000000615 0.000001443 -0.000005020 14 6 -0.000002331 0.000000410 0.000007233 15 1 -0.000001763 -0.000000546 -0.000004023 16 1 0.000000545 -0.000000022 -0.000000407 17 8 -0.007519089 0.003948648 -0.006558294 18 16 -0.002227257 -0.000692971 -0.003490771 19 8 0.000041233 -0.000005479 -0.000013959 ------------------------------------------------------------------- Cartesian Forces: Max 0.007519089 RMS 0.002157336 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014144609 RMS 0.002267209 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 --- -0.01521 0.00180 0.00676 0.01048 0.01157 Eigenvalues --- 0.01702 0.01821 0.01937 0.01987 0.02089 Eigenvalues --- 0.02325 0.02837 0.03779 0.04189 0.04426 Eigenvalues --- 0.04527 0.06429 0.07815 0.08454 0.08530 Eigenvalues --- 0.08614 0.10192 0.10527 0.10701 0.10811 Eigenvalues --- 0.10988 0.13545 0.13709 0.14895 0.15407 Eigenvalues --- 0.17859 0.18278 0.26015 0.26308 0.26855 Eigenvalues --- 0.26932 0.27252 0.27935 0.27946 0.28088 Eigenvalues --- 0.30580 0.37024 0.37868 0.39084 0.45819 Eigenvalues --- 0.49499 0.57312 0.59935 0.70895 0.75520 Eigenvalues --- 0.76971 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 D11 1 0.75346 0.22544 -0.22293 -0.21596 0.20214 D30 D37 D12 D4 R18 1 -0.18905 0.18102 0.16873 -0.16822 -0.12031 RFO step: Lambda0=6.257753209D-03 Lambda=-1.66582769D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.872 Iteration 1 RMS(Cart)= 0.06487348 RMS(Int)= 0.00769468 Iteration 2 RMS(Cart)= 0.01165470 RMS(Int)= 0.00105119 Iteration 3 RMS(Cart)= 0.00001506 RMS(Int)= 0.00105115 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58940 0.00058 0.00000 0.03428 0.03415 2.62356 R2 2.70611 0.00068 0.00000 -0.03740 -0.03733 2.66878 R3 2.05238 -0.00001 0.00000 -0.00173 -0.00173 2.05065 R4 2.80590 0.00045 0.00000 0.00982 0.00955 2.81546 R5 2.06225 -0.00001 0.00000 -0.00004 -0.00004 2.06221 R6 3.85933 0.01414 0.00000 -0.26725 -0.26725 3.59208 R7 2.81186 0.00064 0.00000 0.00022 0.00015 2.81202 R8 2.53391 0.00000 0.00000 -0.00242 -0.00242 2.53149 R9 2.78962 0.00025 0.00000 0.00240 0.00260 2.79222 R10 2.53629 0.00000 0.00000 -0.00168 -0.00168 2.53461 R11 2.58784 0.00008 0.00000 0.03218 0.03238 2.62022 R12 2.06253 -0.00001 0.00000 -0.00021 -0.00021 2.06231 R13 2.06304 0.00000 0.00000 0.00089 0.00089 2.06393 R14 2.03968 0.00000 0.00000 -0.00027 -0.00027 2.03941 R15 2.04003 0.00000 0.00000 -0.00060 -0.00060 2.03942 R16 2.04217 0.00000 0.00000 0.00100 0.00100 2.04318 R17 2.04218 0.00000 0.00000 0.00021 0.00021 2.04239 R18 2.73491 -0.00047 0.00000 0.04346 0.04346 2.77837 R19 2.68904 -0.00004 0.00000 0.01231 0.01231 2.70135 A1 2.07189 0.00085 0.00000 -0.01363 -0.01643 2.05546 A2 2.12301 -0.00056 0.00000 -0.00945 -0.00820 2.11481 A3 2.07829 -0.00014 0.00000 0.01969 0.02091 2.09920 A4 2.10897 -0.00149 0.00000 -0.02854 -0.03305 2.07592 A5 2.11968 0.00065 0.00000 -0.00116 -0.00195 2.11773 A6 1.66339 0.00282 0.00000 0.05841 0.05935 1.72275 A7 2.03809 0.00056 0.00000 0.01012 0.00937 2.04746 A8 1.55269 0.00259 0.00000 0.04325 0.04439 1.59709 A9 1.66293 -0.00409 0.00000 -0.00214 -0.00260 1.66033 A10 2.02297 0.00076 0.00000 -0.01179 -0.01442 2.00855 A11 2.10251 -0.00035 0.00000 0.00309 0.00440 2.10691 A12 2.15748 -0.00043 0.00000 0.00874 0.01005 2.16754 A13 2.01974 0.00025 0.00000 -0.01123 -0.01348 2.00627 A14 2.15048 -0.00012 0.00000 0.00275 0.00386 2.15434 A15 2.11290 -0.00014 0.00000 0.00853 0.00965 2.12255 A16 2.11911 -0.00054 0.00000 -0.02160 -0.02627 2.09284 A17 2.03286 0.00030 0.00000 0.00207 -0.00004 2.03282 A18 2.10522 0.00033 0.00000 -0.00959 -0.01130 2.09392 A19 2.09807 0.00028 0.00000 -0.00740 -0.00987 2.08820 A20 2.06638 -0.00013 0.00000 0.01575 0.01678 2.08316 A21 2.11247 -0.00005 0.00000 -0.01121 -0.01013 2.10234 A22 2.15433 0.00000 0.00000 -0.00046 -0.00046 2.15387 A23 2.15802 0.00000 0.00000 0.00038 0.00038 2.15840 A24 1.97077 0.00000 0.00000 0.00007 0.00007 1.97084 A25 2.15755 0.00000 0.00000 -0.00217 -0.00217 2.15538 A26 2.15300 0.00000 0.00000 0.00189 0.00189 2.15488 A27 1.97263 0.00000 0.00000 0.00028 0.00028 1.97291 A28 2.07055 0.01134 0.00000 0.02797 0.02797 2.09852 A29 2.28843 0.00000 0.00000 -0.04517 -0.04517 2.24326 D1 0.41180 0.00011 0.00000 0.14548 0.14450 0.55630 D2 -2.92991 -0.00149 0.00000 0.02868 0.02881 -2.90110 D3 -1.19326 -0.00443 0.00000 0.06303 0.06344 -1.12982 D4 -2.88265 0.00127 0.00000 0.12143 0.12060 -2.76205 D5 0.05883 -0.00034 0.00000 0.00463 0.00491 0.06374 D6 1.79548 -0.00328 0.00000 0.03898 0.03954 1.83502 D7 -0.00945 -0.00058 0.00000 -0.00407 -0.00411 -0.01356 D8 3.01331 0.00027 0.00000 -0.03179 -0.03214 2.98117 D9 -3.00217 -0.00166 0.00000 0.02187 0.02212 -2.98005 D10 0.02059 -0.00081 0.00000 -0.00586 -0.00590 0.01469 D11 -0.43746 -0.00019 0.00000 -0.14100 -0.14008 -0.57754 D12 2.68264 -0.00096 0.00000 -0.13883 -0.13818 2.54446 D13 2.89525 0.00132 0.00000 -0.02846 -0.02801 2.86724 D14 -0.26783 0.00055 0.00000 -0.02629 -0.02612 -0.29395 D15 1.23038 0.00458 0.00000 -0.04820 -0.04844 1.18195 D16 -1.93270 0.00381 0.00000 -0.04603 -0.04654 -1.97924 D17 0.92981 -0.00082 0.00000 -0.05638 -0.05648 0.87333 D18 -1.17987 0.00033 0.00000 -0.03392 -0.03400 -1.21387 D19 3.06487 -0.00037 0.00000 -0.04811 -0.04793 3.01694 D20 0.07867 0.00078 0.00000 0.00197 0.00179 0.08046 D21 -3.07578 0.00004 0.00000 0.00623 0.00583 -3.06995 D22 -3.04068 0.00157 0.00000 -0.00019 -0.00008 -3.04077 D23 0.08805 0.00084 0.00000 0.00408 0.00396 0.09201 D24 -3.10898 0.00041 0.00000 0.00132 0.00148 -3.10750 D25 0.03021 0.00041 0.00000 -0.00095 -0.00079 0.02942 D26 0.00941 -0.00041 0.00000 0.00339 0.00323 0.01264 D27 -3.13459 -0.00041 0.00000 0.00112 0.00096 -3.13363 D28 0.30527 -0.00093 0.00000 0.13550 0.13475 0.44003 D29 -3.07798 -0.00046 0.00000 0.00134 0.00093 -3.07705 D30 -2.82376 -0.00020 0.00000 0.13138 0.13083 -2.69293 D31 0.07617 0.00026 0.00000 -0.00278 -0.00299 0.07318 D32 -3.12819 0.00039 0.00000 0.00086 0.00096 -3.12722 D33 0.00041 0.00039 0.00000 -0.00031 -0.00020 0.00021 D34 -0.00011 -0.00039 0.00000 0.00520 0.00510 0.00498 D35 3.12849 -0.00038 0.00000 0.00404 0.00393 3.13242 D36 -0.35661 0.00084 0.00000 -0.14132 -0.14079 -0.49740 D37 2.90699 -0.00003 0.00000 -0.11472 -0.11430 2.79269 D38 3.03655 0.00037 0.00000 -0.00315 -0.00370 3.03285 D39 0.01697 -0.00050 0.00000 0.02345 0.02278 0.03976 D40 -1.90013 0.00000 0.00000 0.06094 0.06094 -1.83918 Item Value Threshold Converged? Maximum Force 0.014145 0.000450 NO RMS Force 0.002267 0.000300 NO Maximum Displacement 0.210903 0.001800 NO RMS Displacement 0.067546 0.001200 NO Predicted change in Energy= 2.922941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.785535 -1.265734 -0.003566 2 6 0 -1.042439 -1.167985 -1.172199 3 6 0 -0.167954 0.021389 -1.373175 4 6 0 -0.678864 1.287289 -0.780911 5 6 0 -1.921426 1.149959 0.006756 6 6 0 -2.239580 -0.067234 0.589652 7 1 0 -2.148915 -2.224271 0.352431 8 1 0 -0.851527 -2.041312 -1.798083 9 1 0 -2.352350 2.072140 0.400311 10 1 0 -2.948926 -0.115411 1.418730 11 6 0 -0.067932 2.472056 -0.929451 12 1 0 -0.431881 3.387633 -0.489049 13 1 0 0.844141 2.608782 -1.489926 14 6 0 0.997274 -0.088312 -2.024908 15 1 0 1.680067 0.737442 -2.169554 16 1 0 1.353828 -1.012638 -2.456867 17 8 0 -2.382412 -0.436762 -2.304899 18 16 0 -3.156544 0.736596 -1.874093 19 8 0 -4.510534 0.791963 -1.419018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388326 0.000000 3 C 2.479735 1.489875 0.000000 4 C 2.889102 2.512700 1.488055 0.000000 5 C 2.419534 2.745072 2.500509 1.477578 0.000000 6 C 1.412256 2.397690 2.855203 2.479720 1.386561 7 H 1.085160 2.159751 3.456142 3.971972 3.399510 8 H 2.166606 1.091273 2.214171 3.484829 3.819206 9 H 3.409663 3.832371 3.481726 2.193589 1.091329 10 H 2.167867 3.384600 3.943001 3.458203 2.156523 11 C 4.216455 3.776041 2.492521 1.341259 2.461678 12 H 4.870514 4.646842 3.490406 2.134861 2.733451 13 H 4.912875 4.233687 2.780749 2.137427 3.466494 14 C 3.635406 2.460333 1.339607 2.499849 3.765605 15 H 4.551331 3.469498 2.135915 2.791992 4.228149 16 H 3.992285 2.723344 2.135280 3.497188 4.633956 17 O 2.517855 1.900849 2.445780 2.863034 2.841468 18 S 3.063962 2.930789 3.113537 2.763550 2.287789 19 O 3.696383 3.991241 4.410657 3.915894 2.977327 6 7 8 9 10 6 C 0.000000 7 H 2.171935 0.000000 8 H 3.394842 2.518214 0.000000 9 H 2.150695 4.301491 4.899581 0.000000 10 H 1.092182 2.494855 4.296052 2.485651 0.000000 11 C 3.670385 5.294260 4.662513 2.673343 4.528693 12 H 4.045675 5.928724 5.600278 2.491924 4.716615 13 H 4.582036 5.975874 4.959196 3.752138 5.501715 14 C 4.160961 4.484704 2.698837 4.665750 5.237545 15 H 4.860490 5.458320 3.777358 4.964475 5.918675 16 H 4.804961 4.650744 2.521062 5.604915 5.859945 17 O 2.921537 3.211092 2.274875 3.689669 3.780161 18 S 2.749001 3.839200 3.610492 2.757412 3.407595 19 O 3.151224 4.220538 4.643218 3.099447 3.363743 11 12 13 14 15 11 C 0.000000 12 H 1.079210 0.000000 13 H 1.079215 1.799054 0.000000 14 C 2.981640 4.059993 2.753901 0.000000 15 H 2.757216 3.782583 2.159300 1.081202 0.000000 16 H 4.061710 5.140374 3.782781 1.080785 1.803264 17 O 3.963571 4.661318 4.511116 3.409119 4.230936 18 S 3.666564 4.046003 4.433751 4.237621 4.845628 19 O 4.774840 4.923186 5.654945 5.610521 6.236171 16 17 18 19 16 H 0.000000 17 O 3.783414 0.000000 18 S 4.872669 1.470252 0.000000 19 O 6.222898 2.612174 1.429492 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 -0.118169 -1.575441 1.205125 2 6 0 0.653232 -1.545599 0.051220 3 6 0 1.556265 -0.383859 -0.182495 4 6 0 1.058031 0.917445 0.339688 5 6 0 -0.204724 0.840390 1.103069 6 6 0 -0.560967 -0.342515 1.732655 7 1 0 -0.509141 -2.509485 1.595349 8 1 0 0.840431 -2.450129 -0.529865 9 1 0 -0.625522 1.787775 1.444229 10 1 0 -1.289874 -0.339001 2.546009 11 6 0 1.696343 2.082099 0.152300 12 1 0 1.341286 3.023725 0.542132 13 1 0 2.623572 2.175346 -0.391994 14 6 0 2.733560 -0.545823 -0.800792 15 1 0 3.436253 0.259041 -0.966366 16 1 0 3.080854 -1.495657 -1.181972 17 8 0 -0.645294 -0.840933 -1.144817 18 16 0 -1.404840 0.365690 -0.785942 19 8 0 -2.767437 0.468079 -0.366068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5735002 0.9422907 0.8582414 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 348.1674963021 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999716 0.021987 0.006169 0.006869 Ang= 2.73 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) = 0.643571210054E-02 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005571796 0.002245982 0.005576901 2 6 0.001523068 0.001289797 -0.005751670 3 6 0.001511687 0.000609002 -0.000483377 4 6 0.000947769 0.000240373 -0.000170749 5 6 -0.000941614 0.004903211 -0.003417706 6 6 -0.000788555 -0.007981302 0.000879235 7 1 0.000288262 0.000021117 0.000418773 8 1 0.000560035 -0.000595099 0.000045639 9 1 0.000302157 0.000394432 0.000741089 10 1 0.000416855 -0.000071503 0.000247766 11 6 -0.000115556 -0.000262583 -0.000082001 12 1 -0.000012864 0.000001825 0.000009827 13 1 -0.000030219 0.000006348 -0.000079474 14 6 -0.000187462 0.000147064 0.000143194 15 1 -0.000042643 0.000013544 -0.000071150 16 1 -0.000000459 0.000000917 0.000028225 17 8 0.003875753 -0.006141757 -0.001195455 18 16 -0.001111986 0.005035351 0.002521234 19 8 -0.000622433 0.000143281 0.000639698 ------------------------------------------------------------------- Cartesian Forces: Max 0.007981302 RMS 0.002293850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006141261 RMS 0.001467127 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 --- -0.03920 0.00188 0.00713 0.01058 0.01310 Eigenvalues --- 0.01708 0.01821 0.01937 0.01991 0.02089 Eigenvalues --- 0.02327 0.02835 0.03941 0.04189 0.04426 Eigenvalues --- 0.04539 0.06443 0.07779 0.08462 0.08530 Eigenvalues --- 0.08614 0.10169 0.10494 0.10695 0.10807 Eigenvalues --- 0.10940 0.13534 0.13656 0.14893 0.15382 Eigenvalues --- 0.17851 0.18243 0.26015 0.26302 0.26855 Eigenvalues --- 0.26931 0.27247 0.27924 0.27945 0.28087 Eigenvalues --- 0.30276 0.36976 0.37812 0.39080 0.45810 Eigenvalues --- 0.49496 0.57261 0.59847 0.70826 0.75520 Eigenvalues --- 0.76967 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 D37 1 0.76202 0.21341 -0.20666 -0.18767 0.17996 D11 D30 D4 R18 D12 1 0.17782 -0.17272 -0.15855 -0.15723 0.14860 RFO step: Lambda0=7.457625214D-04 Lambda=-6.61040747D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02132689 RMS(Int)= 0.00025982 Iteration 2 RMS(Cart)= 0.00037300 RMS(Int)= 0.00008774 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00008774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62356 0.00613 0.00000 -0.00151 -0.00152 2.62204 R2 2.66878 -0.00346 0.00000 0.00172 0.00172 2.67050 R3 2.05065 0.00002 0.00000 0.00051 0.00051 2.05116 R4 2.81546 0.00111 0.00000 -0.00265 -0.00267 2.81278 R5 2.06221 0.00055 0.00000 0.00066 0.00066 2.06286 R6 3.59208 -0.00305 0.00000 0.09956 0.09956 3.69165 R7 2.81202 0.00042 0.00000 0.00013 0.00013 2.81214 R8 2.53149 -0.00026 0.00000 0.00041 0.00041 2.53190 R9 2.79222 0.00145 0.00000 0.00046 0.00047 2.79269 R10 2.53461 -0.00028 0.00000 0.00032 0.00032 2.53493 R11 2.62022 0.00588 0.00000 0.00028 0.00030 2.62052 R12 2.06231 0.00048 0.00000 0.00059 0.00059 2.06290 R13 2.06393 -0.00008 0.00000 -0.00045 -0.00045 2.06348 R14 2.03941 0.00001 0.00000 0.00016 0.00016 2.03957 R15 2.03942 0.00002 0.00000 0.00019 0.00019 2.03961 R16 2.04318 -0.00001 0.00000 -0.00011 -0.00011 2.04306 R17 2.04239 -0.00001 0.00000 0.00007 0.00007 2.04246 R18 2.77837 0.00597 0.00000 -0.00099 -0.00099 2.77739 R19 2.70135 0.00080 0.00000 -0.00049 -0.00049 2.70086 A1 2.05546 -0.00015 0.00000 0.00624 0.00592 2.06138 A2 2.11481 0.00037 0.00000 0.00036 0.00040 2.11521 A3 2.09920 -0.00020 0.00000 -0.00308 -0.00303 2.09617 A4 2.07592 0.00053 0.00000 0.01179 0.01141 2.08733 A5 2.11773 -0.00039 0.00000 -0.00166 -0.00169 2.11604 A6 1.72275 -0.00123 0.00000 -0.02495 -0.02486 1.69789 A7 2.04746 -0.00002 0.00000 -0.00185 -0.00186 2.04560 A8 1.59709 -0.00072 0.00000 -0.00824 -0.00809 1.58899 A9 1.66033 0.00159 0.00000 0.00675 0.00669 1.66702 A10 2.00855 -0.00051 0.00000 0.00439 0.00413 2.01268 A11 2.10691 0.00040 0.00000 -0.00128 -0.00115 2.10576 A12 2.16754 0.00010 0.00000 -0.00315 -0.00302 2.16452 A13 2.00627 0.00055 0.00000 0.00569 0.00546 2.01172 A14 2.15434 -0.00038 0.00000 -0.00242 -0.00230 2.15204 A15 2.12255 -0.00017 0.00000 -0.00327 -0.00315 2.11939 A16 2.09284 -0.00015 0.00000 0.00650 0.00622 2.09906 A17 2.03282 0.00000 0.00000 0.00037 0.00041 2.03323 A18 2.09392 -0.00001 0.00000 -0.00006 -0.00003 2.09389 A19 2.08820 -0.00016 0.00000 0.00408 0.00382 2.09202 A20 2.08316 0.00003 0.00000 -0.00139 -0.00131 2.08184 A21 2.10234 0.00014 0.00000 -0.00072 -0.00065 2.10169 A22 2.15387 -0.00001 0.00000 0.00005 0.00005 2.15392 A23 2.15840 0.00000 0.00000 0.00007 0.00007 2.15847 A24 1.97084 0.00002 0.00000 -0.00010 -0.00010 1.97073 A25 2.15538 0.00001 0.00000 0.00051 0.00051 2.15589 A26 2.15488 -0.00001 0.00000 -0.00047 -0.00047 2.15442 A27 1.97291 0.00001 0.00000 -0.00003 -0.00003 1.97288 A28 2.09852 -0.00614 0.00000 -0.02148 -0.02148 2.07704 A29 2.24326 0.00046 0.00000 0.00405 0.00405 2.24731 D1 0.55630 -0.00027 0.00000 -0.04742 -0.04753 0.50877 D2 -2.90110 0.00016 0.00000 -0.01747 -0.01750 -2.91860 D3 -1.12982 0.00116 0.00000 -0.02608 -0.02602 -1.15583 D4 -2.76205 -0.00015 0.00000 -0.02524 -0.02533 -2.78738 D5 0.06374 0.00028 0.00000 0.00471 0.00470 0.06844 D6 1.83502 0.00129 0.00000 -0.00390 -0.00381 1.83121 D7 -0.01356 0.00042 0.00000 0.00995 0.00992 -0.00364 D8 2.98117 0.00054 0.00000 0.02501 0.02500 3.00617 D9 -2.98005 0.00024 0.00000 -0.01237 -0.01238 -2.99243 D10 0.01469 0.00036 0.00000 0.00269 0.00270 0.01738 D11 -0.57754 0.00028 0.00000 0.04183 0.04191 -0.53562 D12 2.54446 0.00046 0.00000 0.03979 0.03986 2.58432 D13 2.86724 -0.00006 0.00000 0.01316 0.01317 2.88041 D14 -0.29395 0.00011 0.00000 0.01112 0.01112 -0.28283 D15 1.18195 -0.00148 0.00000 0.01001 0.00999 1.19194 D16 -1.97924 -0.00130 0.00000 0.00797 0.00794 -1.97130 D17 0.87333 0.00089 0.00000 0.03118 0.03119 0.90453 D18 -1.21387 0.00063 0.00000 0.02367 0.02365 -1.19021 D19 3.01694 0.00061 0.00000 0.02597 0.02598 3.04292 D20 0.08046 -0.00025 0.00000 -0.00009 -0.00008 0.08038 D21 -3.06995 -0.00005 0.00000 0.00082 0.00082 -3.06913 D22 -3.04077 -0.00044 0.00000 0.00201 0.00202 -3.03875 D23 0.09201 -0.00024 0.00000 0.00291 0.00292 0.09493 D24 -3.10750 -0.00017 0.00000 -0.00097 -0.00096 -3.10846 D25 0.02942 -0.00011 0.00000 0.00084 0.00084 0.03026 D26 0.01264 0.00002 0.00000 -0.00311 -0.00312 0.00953 D27 -3.13363 0.00007 0.00000 -0.00131 -0.00131 -3.13494 D28 0.44003 0.00016 0.00000 -0.03746 -0.03749 0.40254 D29 -3.07705 -0.00029 0.00000 -0.01828 -0.01829 -3.09533 D30 -2.69293 -0.00003 0.00000 -0.03835 -0.03837 -2.73130 D31 0.07318 -0.00048 0.00000 -0.01917 -0.01917 0.05401 D32 -3.12722 -0.00011 0.00000 -0.00041 -0.00040 -3.12763 D33 0.00021 -0.00004 0.00000 0.00097 0.00098 0.00119 D34 0.00498 0.00011 0.00000 0.00060 0.00059 0.00558 D35 3.13242 0.00018 0.00000 0.00198 0.00197 3.13439 D36 -0.49740 -0.00010 0.00000 0.03454 0.03457 -0.46283 D37 2.79269 -0.00021 0.00000 0.01936 0.01937 2.81206 D38 3.03285 0.00037 0.00000 0.01453 0.01455 3.04740 D39 0.03976 0.00026 0.00000 -0.00065 -0.00065 0.03911 D40 -1.83918 0.00082 0.00000 -0.01548 -0.01548 -1.85466 Item Value Threshold Converged? Maximum Force 0.006141 0.000450 NO RMS Force 0.001467 0.000300 NO Maximum Displacement 0.082016 0.001800 NO RMS Displacement 0.021364 0.001200 NO Predicted change in Energy= 4.629142D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796501 -1.272568 -0.006364 2 6 0 -1.021972 -1.179719 -1.153839 3 6 0 -0.163896 0.017751 -1.366649 4 6 0 -0.678640 1.282692 -0.775489 5 6 0 -1.912014 1.147589 0.027328 6 6 0 -2.249463 -0.074120 0.589948 7 1 0 -2.168688 -2.229840 0.344720 8 1 0 -0.817297 -2.056421 -1.771204 9 1 0 -2.332252 2.069656 0.433373 10 1 0 -2.962660 -0.124585 1.415265 11 6 0 -0.076910 2.470398 -0.938897 12 1 0 -0.441772 3.386754 -0.500668 13 1 0 0.827387 2.609326 -1.511494 14 6 0 0.997292 -0.082718 -2.027467 15 1 0 1.669903 0.749372 -2.182674 16 1 0 1.359445 -1.005400 -2.458373 17 8 0 -2.401484 -0.443479 -2.324822 18 16 0 -3.146855 0.745541 -1.888060 19 8 0 -4.495132 0.835364 -1.422454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387521 0.000000 3 C 2.486101 1.488462 0.000000 4 C 2.893185 2.514854 1.488121 0.000000 5 C 2.423147 2.757480 2.505119 1.477829 0.000000 6 C 1.413167 2.402057 2.861171 2.484520 1.386718 7 H 1.085427 2.159489 3.464050 3.976555 3.402006 8 H 2.165161 1.091621 2.211965 3.487169 3.833902 9 H 3.413335 3.846364 3.485995 2.194332 1.091641 10 H 2.167677 3.388197 3.948720 3.463609 2.156074 11 C 4.223316 3.776598 2.491187 1.341427 2.459881 12 H 4.877388 4.649295 3.489602 2.135114 2.730247 13 H 4.921311 4.231419 2.778467 2.137704 3.465395 14 C 3.647722 2.458468 1.339825 2.498107 3.768275 15 H 4.565142 3.467864 2.136348 2.789310 4.227625 16 H 4.005461 2.720908 2.135244 3.495890 4.638589 17 O 2.535476 1.953536 2.477424 2.889340 2.881612 18 S 3.071970 2.959871 3.114417 2.760151 2.314128 19 O 3.705577 4.024371 4.408085 3.896701 2.978566 6 7 8 9 10 6 C 0.000000 7 H 2.171127 0.000000 8 H 3.399361 2.516637 0.000000 9 H 2.151080 4.303519 4.917292 0.000000 10 H 1.091946 2.491698 4.299786 2.485200 0.000000 11 C 3.678576 5.302399 4.661866 2.670259 4.539115 12 H 4.053990 5.936585 5.602092 2.486181 4.728127 13 H 4.591725 5.986612 4.953951 3.749276 5.514041 14 C 4.170414 4.501203 2.693308 4.666295 5.247417 15 H 4.871037 5.477061 3.771995 4.960251 5.930397 16 H 4.814951 4.669508 2.512977 5.607744 5.870392 17 O 2.942009 3.220517 2.327600 3.732061 3.795374 18 S 2.760015 3.846428 3.645749 2.793906 3.420966 19 O 3.149596 4.234469 4.691537 3.105740 3.364911 11 12 13 14 15 11 C 0.000000 12 H 1.079295 0.000000 13 H 1.079316 1.799147 0.000000 14 C 2.976121 4.054536 2.746306 0.000000 15 H 2.749594 3.774136 2.149359 1.081142 0.000000 16 H 4.056242 5.134979 3.774375 1.080822 1.803225 17 O 3.976821 4.673189 4.517381 3.430779 4.244914 18 S 3.646999 4.027200 4.405689 4.228404 4.825761 19 O 4.735805 4.877398 5.611068 5.601396 6.212326 16 17 18 19 16 H 0.000000 17 O 3.805020 0.000000 18 S 4.868038 1.469730 0.000000 19 O 6.223955 2.614014 1.429233 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 -0.114121 -1.605120 1.178982 2 6 0 0.685866 -1.554032 0.046452 3 6 0 1.561626 -0.372400 -0.182256 4 6 0 1.048452 0.914639 0.360597 5 6 0 -0.203313 0.816069 1.139921 6 6 0 -0.566384 -0.385041 1.730260 7 1 0 -0.504425 -2.547742 1.549495 8 1 0 0.893957 -2.450522 -0.540610 9 1 0 -0.621859 1.753991 1.509788 10 1 0 -1.297664 -0.403834 2.540952 11 6 0 1.666771 2.090656 0.175955 12 1 0 1.302831 3.023228 0.579358 13 1 0 2.584654 2.203247 -0.380585 14 6 0 2.735547 -0.504375 -0.814414 15 1 0 3.420582 0.315691 -0.978998 16 1 0 3.096552 -1.443027 -1.210373 17 8 0 -0.659872 -0.837869 -1.175188 18 16 0 -1.401136 0.371199 -0.789456 19 8 0 -2.758017 0.488795 -0.356151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5562792 0.9415275 0.8582630 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6459073417 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.008622 0.000196 -0.002975 Ang= -1.05 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) = 0.643421155269E-02 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000557238 -0.000310351 -0.000747140 2 6 0.000753645 -0.000517859 0.001306786 3 6 -0.000567682 -0.000013294 0.000002414 4 6 -0.000012778 -0.000062020 0.000032511 5 6 0.000673398 -0.000274378 0.000412405 6 6 -0.000082938 0.000712339 0.000089414 7 1 -0.000147863 -0.000009400 -0.000117640 8 1 -0.000159527 0.000171531 -0.000059846 9 1 -0.000094772 -0.000027944 -0.000111522 10 1 -0.000119376 -0.000027218 -0.000059102 11 6 -0.000014623 0.000045256 -0.000063469 12 1 0.000002879 0.000000427 -0.000003090 13 1 -0.000004831 0.000006927 0.000001286 14 6 -0.000018901 -0.000024036 -0.000125947 15 1 0.000011397 0.000005111 0.000011423 16 1 0.000003183 -0.000004683 -0.000013059 17 8 -0.000474688 0.000772463 -0.000214923 18 16 -0.000128142 -0.000466001 -0.000103420 19 8 -0.000175617 0.000023129 -0.000237079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001306786 RMS 0.000335507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001744008 RMS 0.000282764 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 --- -0.05061 0.00187 0.00753 0.01058 0.01353 Eigenvalues --- 0.01706 0.01820 0.01936 0.01992 0.02104 Eigenvalues --- 0.02427 0.02838 0.03970 0.04262 0.04430 Eigenvalues --- 0.04538 0.06470 0.07839 0.08466 0.08530 Eigenvalues --- 0.08613 0.10188 0.10507 0.10699 0.10811 Eigenvalues --- 0.10952 0.13538 0.13685 0.14894 0.15404 Eigenvalues --- 0.17858 0.18257 0.26015 0.26316 0.26855 Eigenvalues --- 0.26932 0.27250 0.27931 0.27946 0.28089 Eigenvalues --- 0.30810 0.37004 0.37837 0.39082 0.45814 Eigenvalues --- 0.49494 0.57285 0.59903 0.70803 0.75520 Eigenvalues --- 0.76967 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 D11 1 0.75827 0.21017 -0.20538 -0.19615 0.18348 D30 D37 D4 R18 D12 1 -0.17871 0.17498 -0.16044 -0.15910 0.15745 RFO step: Lambda0=3.854903716D-05 Lambda=-2.35382056D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00600717 RMS(Int)= 0.00002596 Iteration 2 RMS(Cart)= 0.00003924 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62204 -0.00070 0.00000 0.00200 0.00200 2.62404 R2 2.67050 0.00052 0.00000 -0.00217 -0.00217 2.66833 R3 2.05116 0.00002 0.00000 -0.00005 -0.00005 2.05111 R4 2.81278 -0.00022 0.00000 0.00034 0.00034 2.81312 R5 2.06286 -0.00013 0.00000 -0.00012 -0.00012 2.06275 R6 3.69165 0.00101 0.00000 -0.02143 -0.02143 3.67021 R7 2.81214 -0.00020 0.00000 -0.00021 -0.00021 2.81193 R8 2.53190 0.00006 0.00000 0.00001 0.00001 2.53192 R9 2.79269 -0.00028 0.00000 -0.00001 -0.00001 2.79268 R10 2.53493 0.00005 0.00000 -0.00008 -0.00008 2.53485 R11 2.62052 -0.00025 0.00000 0.00233 0.00233 2.62285 R12 2.06290 -0.00003 0.00000 0.00010 0.00010 2.06300 R13 2.06348 0.00003 0.00000 0.00005 0.00005 2.06353 R14 2.03957 0.00000 0.00000 -0.00003 -0.00003 2.03954 R15 2.03961 0.00000 0.00000 -0.00003 -0.00003 2.03958 R16 2.04306 0.00001 0.00000 0.00006 0.00006 2.04312 R17 2.04246 0.00001 0.00000 0.00001 0.00001 2.04247 R18 2.77739 -0.00031 0.00000 0.00314 0.00314 2.78053 R19 2.70086 0.00009 0.00000 0.00084 0.00084 2.70170 A1 2.06138 -0.00008 0.00000 -0.00104 -0.00105 2.06033 A2 2.11521 -0.00001 0.00000 -0.00065 -0.00065 2.11456 A3 2.09617 0.00009 0.00000 0.00124 0.00124 2.09741 A4 2.08733 0.00005 0.00000 -0.00027 -0.00027 2.08707 A5 2.11604 0.00011 0.00000 -0.00044 -0.00044 2.11560 A6 1.69789 0.00015 0.00000 0.00333 0.00333 1.70121 A7 2.04560 -0.00014 0.00000 0.00025 0.00026 2.04586 A8 1.58899 0.00011 0.00000 -0.00212 -0.00212 1.58687 A9 1.66702 -0.00039 0.00000 0.00028 0.00028 1.66731 A10 2.01268 0.00026 0.00000 -0.00061 -0.00062 2.01206 A11 2.10576 -0.00017 0.00000 0.00010 0.00010 2.10587 A12 2.16452 -0.00009 0.00000 0.00057 0.00057 2.16510 A13 2.01172 -0.00019 0.00000 -0.00105 -0.00106 2.01066 A14 2.15204 0.00010 0.00000 0.00047 0.00048 2.15252 A15 2.11939 0.00009 0.00000 0.00059 0.00060 2.11999 A16 2.09906 0.00015 0.00000 -0.00090 -0.00092 2.09814 A17 2.03323 -0.00002 0.00000 -0.00019 -0.00019 2.03304 A18 2.09389 -0.00005 0.00000 -0.00115 -0.00115 2.09274 A19 2.09202 -0.00005 0.00000 -0.00103 -0.00104 2.09099 A20 2.08184 0.00000 0.00000 0.00101 0.00101 2.08286 A21 2.10169 0.00005 0.00000 -0.00030 -0.00029 2.10140 A22 2.15392 0.00000 0.00000 0.00002 0.00002 2.15394 A23 2.15847 0.00001 0.00000 0.00002 0.00002 2.15849 A24 1.97073 -0.00001 0.00000 -0.00004 -0.00004 1.97069 A25 2.15589 -0.00001 0.00000 -0.00014 -0.00014 2.15575 A26 2.15442 0.00001 0.00000 0.00014 0.00014 2.15455 A27 1.97288 0.00000 0.00000 0.00000 0.00000 1.97288 A28 2.07704 0.00174 0.00000 0.00455 0.00455 2.08159 A29 2.24731 -0.00007 0.00000 -0.00249 -0.00249 2.24481 D1 0.50877 -0.00015 0.00000 0.00513 0.00513 0.51390 D2 -2.91860 -0.00005 0.00000 0.00334 0.00334 -2.91527 D3 -1.15583 -0.00039 0.00000 0.00570 0.00570 -1.15013 D4 -2.78738 -0.00013 0.00000 0.00191 0.00191 -2.78547 D5 0.06844 -0.00003 0.00000 0.00012 0.00012 0.06856 D6 1.83121 -0.00036 0.00000 0.00249 0.00249 1.83369 D7 -0.00364 -0.00008 0.00000 -0.00045 -0.00045 -0.00409 D8 3.00617 -0.00006 0.00000 -0.00320 -0.00320 3.00297 D9 -2.99243 -0.00010 0.00000 0.00290 0.00290 -2.98953 D10 0.01738 -0.00008 0.00000 0.00015 0.00016 0.01754 D11 -0.53562 0.00010 0.00000 -0.00190 -0.00190 -0.53752 D12 2.58432 0.00007 0.00000 0.00128 0.00128 2.58560 D13 2.88041 -0.00003 0.00000 -0.00008 -0.00007 2.88033 D14 -0.28283 -0.00006 0.00000 0.00311 0.00311 -0.27972 D15 1.19194 0.00035 0.00000 0.00069 0.00069 1.19263 D16 -1.97130 0.00032 0.00000 0.00387 0.00387 -1.96743 D17 0.90453 -0.00033 0.00000 -0.01063 -0.01063 0.89389 D18 -1.19021 -0.00041 0.00000 -0.01034 -0.01034 -1.20055 D19 3.04292 -0.00026 0.00000 -0.01036 -0.01036 3.03256 D20 0.08038 -0.00001 0.00000 -0.00557 -0.00557 0.07481 D21 -3.06913 0.00001 0.00000 -0.00317 -0.00317 -3.07230 D22 -3.03875 0.00002 0.00000 -0.00887 -0.00886 -3.04761 D23 0.09493 0.00004 0.00000 -0.00646 -0.00646 0.08847 D24 -3.10846 0.00003 0.00000 -0.00210 -0.00210 -3.11055 D25 0.03026 0.00002 0.00000 -0.00224 -0.00224 0.02802 D26 0.00953 0.00000 0.00000 0.00136 0.00136 0.01089 D27 -3.13494 -0.00001 0.00000 0.00122 0.00122 -3.13372 D28 0.40254 -0.00015 0.00000 0.01033 0.01033 0.41287 D29 -3.09533 0.00008 0.00000 0.00337 0.00337 -3.09197 D30 -2.73130 -0.00016 0.00000 0.00798 0.00798 -2.72332 D31 0.05401 0.00006 0.00000 0.00102 0.00102 0.05503 D32 -3.12763 -0.00001 0.00000 -0.00095 -0.00095 -3.12858 D33 0.00119 -0.00001 0.00000 -0.00137 -0.00137 -0.00018 D34 0.00558 0.00001 0.00000 0.00159 0.00159 0.00716 D35 3.13439 0.00001 0.00000 0.00117 0.00117 3.13556 D36 -0.46283 0.00018 0.00000 -0.00750 -0.00750 -0.47033 D37 2.81206 0.00017 0.00000 -0.00482 -0.00482 2.80724 D38 3.04740 -0.00006 0.00000 -0.00049 -0.00049 3.04691 D39 0.03911 -0.00007 0.00000 0.00219 0.00219 0.04129 D40 -1.85466 -0.00059 0.00000 -0.00028 -0.00028 -1.85494 Item Value Threshold Converged? Maximum Force 0.001744 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.027654 0.001800 NO RMS Displacement 0.006010 0.001200 NO Predicted change in Energy= 7.512330D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796514 -1.270796 -0.004196 2 6 0 -1.023643 -1.177949 -1.154070 3 6 0 -0.163765 0.018445 -1.366914 4 6 0 -0.677037 1.283422 -0.774837 5 6 0 -1.914372 1.148682 0.021913 6 6 0 -2.250181 -0.072624 0.589413 7 1 0 -2.167987 -2.228303 0.346925 8 1 0 -0.820834 -2.054821 -1.771700 9 1 0 -2.335993 2.070982 0.426129 10 1 0 -2.964186 -0.121055 1.414186 11 6 0 -0.072750 2.470298 -0.934424 12 1 0 -0.437443 3.386602 -0.495985 13 1 0 0.833847 2.608505 -1.503519 14 6 0 0.995252 -0.082728 -2.031437 15 1 0 1.667986 0.748980 -2.188371 16 1 0 1.355457 -1.005502 -2.463787 17 8 0 -2.391680 -0.440814 -2.319069 18 16 0 -3.147281 0.743536 -1.881596 19 8 0 -4.500385 0.820730 -1.426482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388582 0.000000 3 C 2.486968 1.488640 0.000000 4 C 2.893293 2.514418 1.488008 0.000000 5 C 2.422487 2.754912 2.504176 1.477824 0.000000 6 C 1.412020 2.401222 2.861579 2.484918 1.387952 7 H 1.085402 2.160035 3.464394 3.976618 3.402055 8 H 2.165806 1.091560 2.212244 3.486872 3.830835 9 H 3.412287 3.843806 3.485181 2.194244 1.091693 10 H 2.167296 3.388019 3.949219 3.463442 2.157027 11 C 4.222851 3.776526 2.491368 1.341382 2.460248 12 H 4.876503 4.648852 3.489684 2.135071 2.730902 13 H 4.920950 4.231975 2.778903 2.137661 3.465651 14 C 3.648996 2.458703 1.339832 2.498391 3.768093 15 H 4.566495 3.468097 2.136302 2.789774 4.228286 16 H 4.006856 2.721253 2.135330 3.496106 4.637994 17 O 2.530164 1.942194 2.465993 2.880563 2.869585 18 S 3.067040 2.954866 3.113201 2.760163 2.303813 19 O 3.702471 4.019534 4.410609 3.905984 2.982090 6 7 8 9 10 6 C 0.000000 7 H 2.170831 0.000000 8 H 3.398086 2.516642 0.000000 9 H 2.151528 4.303296 4.914103 0.000000 10 H 1.091971 2.492684 4.299219 2.485138 0.000000 11 C 3.678279 5.301767 4.662334 2.670736 4.537784 12 H 4.053437 5.935692 5.602099 2.487096 4.726187 13 H 4.591301 5.985805 4.955451 3.749715 5.512582 14 C 4.171545 4.501798 2.693470 4.666401 5.248899 15 H 4.872694 5.477831 3.772153 4.961366 5.932318 16 H 4.815902 4.670118 2.513224 5.607422 5.871988 17 O 2.935107 3.217558 2.317799 3.721335 3.790410 18 S 2.752597 3.841503 3.640774 2.783145 3.412217 19 O 3.150449 4.228670 4.682634 3.111251 3.363965 11 12 13 14 15 11 C 0.000000 12 H 1.079278 0.000000 13 H 1.079300 1.799094 0.000000 14 C 2.976912 4.055425 2.747268 0.000000 15 H 2.750542 3.775454 2.150033 1.081174 0.000000 16 H 4.057082 5.135884 3.775611 1.080827 1.803256 17 O 3.971052 4.668168 4.513036 3.417933 4.232444 18 S 3.651245 4.030997 4.412531 4.226789 4.825032 19 O 4.750489 4.894590 5.626376 5.602163 6.215659 16 17 18 19 16 H 0.000000 17 O 3.792209 0.000000 18 S 4.865463 1.471394 0.000000 19 O 6.221094 2.614353 1.429677 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 -0.121412 -1.597660 1.185774 2 6 0 0.678629 -1.553566 0.051689 3 6 0 1.560523 -0.376897 -0.180184 4 6 0 1.052505 0.913940 0.358171 5 6 0 -0.204430 0.822762 1.130028 6 6 0 -0.570858 -0.374362 1.729225 7 1 0 -0.514723 -2.537805 1.559315 8 1 0 0.882555 -2.453084 -0.532078 9 1 0 -0.621580 1.763668 1.493999 10 1 0 -1.304028 -0.385620 2.538382 11 6 0 1.677554 2.086401 0.173903 12 1 0 1.316447 3.021654 0.573584 13 1 0 2.598757 2.193149 -0.378256 14 6 0 2.732719 -0.516029 -0.814021 15 1 0 3.420934 0.300630 -0.982441 16 1 0 3.089106 -1.457485 -1.207512 17 8 0 -0.651690 -0.836395 -1.168161 18 16 0 -1.399619 0.372123 -0.787262 19 8 0 -2.761428 0.483069 -0.366377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5607119 0.9417428 0.8584363 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7699784948 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001991 0.000593 0.001200 Ang= 0.27 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) = 0.644134492910E-02 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137167 0.000073858 0.000184995 2 6 0.000058381 0.000080561 -0.000226995 3 6 0.000001148 -0.000002407 0.000065228 4 6 0.000064733 -0.000001908 -0.000031100 5 6 -0.000087280 0.000213232 -0.000142304 6 6 -0.000028688 -0.000349144 0.000125458 7 1 -0.000018229 -0.000005735 -0.000004378 8 1 0.000003121 0.000014359 -0.000001766 9 1 0.000011952 0.000023304 0.000031477 10 1 -0.000001817 -0.000009172 0.000003540 11 6 -0.000011215 -0.000002959 -0.000011713 12 1 -0.000000290 0.000001834 0.000000457 13 1 0.000000511 0.000001559 -0.000003382 14 6 -0.000012709 0.000011924 -0.000028550 15 1 -0.000000872 0.000000254 -0.000005065 16 1 0.000001280 -0.000000034 0.000001273 17 8 0.000164913 -0.000334603 0.000001760 18 16 -0.000036701 0.000279004 -0.000050263 19 8 0.000028929 0.000006073 0.000091328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349144 RMS 0.000100442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266225 RMS 0.000073335 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 --- -0.05750 0.00140 0.00849 0.01058 0.01361 Eigenvalues --- 0.01698 0.01796 0.01930 0.01987 0.02090 Eigenvalues --- 0.02440 0.02841 0.03952 0.04411 0.04515 Eigenvalues --- 0.04646 0.06540 0.07888 0.08470 0.08530 Eigenvalues --- 0.08615 0.10195 0.10506 0.10698 0.10812 Eigenvalues --- 0.10948 0.13553 0.13699 0.14893 0.15407 Eigenvalues --- 0.17865 0.18300 0.26015 0.26331 0.26855 Eigenvalues --- 0.26932 0.27250 0.27932 0.27947 0.28090 Eigenvalues --- 0.31541 0.36993 0.37849 0.39082 0.45813 Eigenvalues --- 0.49483 0.57293 0.59977 0.70721 0.75519 Eigenvalues --- 0.76964 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D30 1 0.76483 -0.21399 0.20894 -0.18841 -0.18211 R18 D37 D11 D4 R2 1 -0.16719 0.16648 0.16626 -0.14301 0.13233 RFO step: Lambda0=1.120767297D-06 Lambda=-3.20623989D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00503367 RMS(Int)= 0.00000771 Iteration 2 RMS(Cart)= 0.00001389 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62404 0.00022 0.00000 -0.00020 -0.00020 2.62384 R2 2.66833 -0.00013 0.00000 0.00024 0.00024 2.66857 R3 2.05111 0.00001 0.00000 0.00009 0.00009 2.05121 R4 2.81312 -0.00002 0.00000 -0.00023 -0.00023 2.81289 R5 2.06275 -0.00001 0.00000 -0.00005 -0.00005 2.06269 R6 3.67021 -0.00016 0.00000 0.00336 0.00336 3.67358 R7 2.81193 0.00003 0.00000 -0.00005 -0.00005 2.81188 R8 2.53192 0.00000 0.00000 0.00010 0.00010 2.53202 R9 2.79268 0.00011 0.00000 -0.00002 -0.00002 2.79266 R10 2.53485 0.00000 0.00000 0.00003 0.00003 2.53487 R11 2.62285 0.00026 0.00000 0.00000 0.00000 2.62285 R12 2.06300 0.00003 0.00000 0.00003 0.00003 2.06303 R13 2.06353 0.00000 0.00000 -0.00002 -0.00002 2.06350 R14 2.03954 0.00000 0.00000 0.00002 0.00002 2.03956 R15 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04247 0.00000 0.00000 0.00001 0.00001 2.04248 R18 2.78053 0.00025 0.00000 -0.00002 -0.00002 2.78051 R19 2.70170 0.00000 0.00000 -0.00003 -0.00003 2.70167 A1 2.06033 0.00005 0.00000 0.00031 0.00031 2.06064 A2 2.11456 -0.00001 0.00000 -0.00016 -0.00016 2.11440 A3 2.09741 -0.00003 0.00000 -0.00025 -0.00025 2.09717 A4 2.08707 0.00002 0.00000 0.00093 0.00093 2.08799 A5 2.11560 -0.00006 0.00000 -0.00020 -0.00020 2.11541 A6 1.70121 0.00005 0.00000 -0.00064 -0.00064 1.70058 A7 2.04586 0.00004 0.00000 -0.00008 -0.00008 2.04578 A8 1.58687 -0.00011 0.00000 -0.00096 -0.00096 1.58591 A9 1.66731 0.00004 0.00000 -0.00072 -0.00072 1.66659 A10 2.01206 -0.00003 0.00000 0.00033 0.00032 2.01238 A11 2.10587 0.00002 0.00000 -0.00010 -0.00010 2.10576 A12 2.16510 0.00001 0.00000 -0.00018 -0.00018 2.16491 A13 2.01066 0.00003 0.00000 0.00016 0.00016 2.01082 A14 2.15252 -0.00002 0.00000 0.00005 0.00006 2.15257 A15 2.11999 -0.00002 0.00000 -0.00022 -0.00022 2.11977 A16 2.09814 -0.00002 0.00000 -0.00011 -0.00011 2.09803 A17 2.03304 0.00000 0.00000 0.00014 0.00014 2.03318 A18 2.09274 0.00001 0.00000 0.00011 0.00011 2.09285 A19 2.09099 -0.00005 0.00000 -0.00014 -0.00014 2.09084 A20 2.08286 0.00002 0.00000 -0.00005 -0.00005 2.08281 A21 2.10140 0.00003 0.00000 0.00014 0.00015 2.10154 A22 2.15394 0.00000 0.00000 -0.00005 -0.00005 2.15389 A23 2.15849 0.00000 0.00000 0.00006 0.00006 2.15855 A24 1.97069 0.00000 0.00000 -0.00001 -0.00001 1.97067 A25 2.15575 0.00000 0.00000 0.00005 0.00005 2.15580 A26 2.15455 0.00000 0.00000 -0.00004 -0.00004 2.15451 A27 1.97288 0.00000 0.00000 -0.00001 -0.00001 1.97288 A28 2.08159 -0.00027 0.00000 -0.00069 -0.00069 2.08090 A29 2.24481 0.00006 0.00000 0.00022 0.00022 2.24503 D1 0.51390 -0.00001 0.00000 -0.00206 -0.00206 0.51183 D2 -2.91527 0.00002 0.00000 0.00058 0.00058 -2.91469 D3 -1.15013 0.00008 0.00000 -0.00074 -0.00074 -1.15087 D4 -2.78547 -0.00003 0.00000 -0.00279 -0.00279 -2.78826 D5 0.06856 0.00001 0.00000 -0.00015 -0.00015 0.06840 D6 1.83369 0.00007 0.00000 -0.00147 -0.00147 1.83222 D7 -0.00409 0.00004 0.00000 -0.00093 -0.00093 -0.00503 D8 3.00297 0.00002 0.00000 -0.00134 -0.00134 3.00163 D9 -2.98953 0.00005 0.00000 -0.00022 -0.00022 -2.98974 D10 0.01754 0.00003 0.00000 -0.00062 -0.00062 0.01692 D11 -0.53752 0.00000 0.00000 0.00572 0.00572 -0.53181 D12 2.58560 0.00002 0.00000 0.00778 0.00778 2.59339 D13 2.88033 -0.00002 0.00000 0.00321 0.00321 2.88354 D14 -0.27972 0.00000 0.00000 0.00527 0.00527 -0.27445 D15 1.19263 0.00000 0.00000 0.00452 0.00452 1.19715 D16 -1.96743 0.00002 0.00000 0.00659 0.00659 -1.96084 D17 0.89389 0.00017 0.00000 0.00572 0.00572 0.89962 D18 -1.20055 0.00016 0.00000 0.00500 0.00500 -1.19555 D19 3.03256 0.00013 0.00000 0.00524 0.00524 3.03779 D20 0.07481 0.00001 0.00000 -0.00604 -0.00604 0.06877 D21 -3.07230 0.00002 0.00000 -0.00620 -0.00620 -3.07850 D22 -3.04761 -0.00001 0.00000 -0.00819 -0.00819 -3.05580 D23 0.08847 0.00000 0.00000 -0.00835 -0.00835 0.08012 D24 -3.11055 -0.00002 0.00000 -0.00158 -0.00158 -3.11213 D25 0.02802 -0.00001 0.00000 -0.00168 -0.00168 0.02634 D26 0.01089 0.00001 0.00000 0.00069 0.00068 0.01157 D27 -3.13372 0.00001 0.00000 0.00058 0.00058 -3.13314 D28 0.41287 0.00000 0.00000 0.00336 0.00336 0.41623 D29 -3.09197 -0.00001 0.00000 0.00378 0.00378 -3.08819 D30 -2.72332 0.00000 0.00000 0.00352 0.00352 -2.71980 D31 0.05503 -0.00002 0.00000 0.00394 0.00394 0.05897 D32 -3.12858 0.00000 0.00000 -0.00019 -0.00019 -3.12877 D33 -0.00018 0.00000 0.00000 -0.00036 -0.00036 -0.00054 D34 0.00716 0.00000 0.00000 -0.00037 -0.00037 0.00680 D35 3.13556 0.00001 0.00000 -0.00054 -0.00054 3.13503 D36 -0.47033 -0.00002 0.00000 0.00039 0.00039 -0.46993 D37 2.80724 0.00001 0.00000 0.00082 0.00082 2.80806 D38 3.04691 0.00000 0.00000 -0.00005 -0.00005 3.04686 D39 0.04129 0.00003 0.00000 0.00038 0.00038 0.04167 D40 -1.85494 0.00020 0.00000 -0.00028 -0.00028 -1.85522 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.018155 0.001800 NO RMS Displacement 0.005036 0.001200 NO Predicted change in Energy=-1.042732D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.795711 -1.270616 -0.001204 2 6 0 -1.021358 -1.179103 -1.150061 3 6 0 -0.164121 0.018408 -1.366375 4 6 0 -0.676885 1.283070 -0.773250 5 6 0 -1.915647 1.148802 0.021341 6 6 0 -2.251758 -0.071944 0.589862 7 1 0 -2.167153 -2.227905 0.350699 8 1 0 -0.817285 -2.056913 -1.765889 9 1 0 -2.338862 2.071426 0.423187 10 1 0 -2.967825 -0.119938 1.412857 11 6 0 -0.070926 2.469502 -0.929899 12 1 0 -0.435461 3.385552 -0.490776 13 1 0 0.837009 2.607555 -1.496896 14 6 0 0.991629 -0.080976 -2.036944 15 1 0 1.661958 0.751886 -2.197979 16 1 0 1.351342 -1.003387 -2.470488 17 8 0 -2.390981 -0.446313 -2.318899 18 16 0 -3.143619 0.741908 -1.886894 19 8 0 -4.495854 0.824577 -1.430211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388478 0.000000 3 C 2.487441 1.488516 0.000000 4 C 2.892946 2.514547 1.487983 0.000000 5 C 2.422493 2.755191 2.504274 1.477814 0.000000 6 C 1.412145 2.401462 2.862387 2.484826 1.387950 7 H 1.085453 2.159887 3.465026 3.976318 3.402040 8 H 2.165570 1.091531 2.212057 3.487196 3.831083 9 H 3.412384 3.844069 3.485242 2.194341 1.091708 10 H 2.167367 3.388084 3.950194 3.463510 2.157104 11 C 4.222065 3.776785 2.491396 1.341397 2.460102 12 H 4.875434 4.649086 3.489693 2.135066 2.730616 13 H 4.920215 4.232328 2.779024 2.137709 3.465562 14 C 3.650855 2.458568 1.339886 2.498296 3.768440 15 H 4.568566 3.468001 2.136379 2.789658 4.228732 16 H 4.009079 2.721049 2.135359 3.496028 4.638356 17 O 2.530915 1.943973 2.466207 2.884081 2.871769 18 S 3.069681 2.955876 3.109953 2.760043 2.305394 19 O 3.704412 4.020614 4.406574 3.902094 2.978186 6 7 8 9 10 6 C 0.000000 7 H 2.170835 0.000000 8 H 3.398143 2.516212 0.000000 9 H 2.151605 4.303369 4.914309 0.000000 10 H 1.091960 2.492545 4.298967 2.485382 0.000000 11 C 3.677587 5.300918 4.663085 2.670737 4.537150 12 H 4.052282 5.934453 5.602868 2.487003 4.724949 13 H 4.590725 5.985003 4.956441 3.749707 5.512045 14 C 4.173697 4.504225 2.692576 4.666609 5.251658 15 H 4.875235 5.480602 3.771299 4.961678 5.935747 16 H 4.818263 4.673152 2.511836 5.607623 5.875037 17 O 2.936056 3.217285 2.318701 3.723004 3.790155 18 S 2.755376 3.844490 3.641411 2.784193 3.414974 19 O 3.149669 4.232273 4.684820 3.105210 3.363037 11 12 13 14 15 11 C 0.000000 12 H 1.079288 0.000000 13 H 1.079301 1.799094 0.000000 14 C 2.976492 4.055125 2.746590 0.000000 15 H 2.749749 3.774905 2.148387 1.081171 0.000000 16 H 4.056749 5.135631 3.775092 1.080831 1.803254 17 O 3.976676 4.674321 4.519040 3.413945 4.228075 18 S 3.652652 4.033871 4.413404 4.218996 4.815646 19 O 4.747218 4.891617 5.623423 5.594695 6.205916 16 17 18 19 16 H 0.000000 17 O 3.786594 0.000000 18 S 4.857089 1.471381 0.000000 19 O 6.213963 2.614463 1.429661 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 -0.121657 -1.595615 1.191285 2 6 0 0.679152 -1.554456 0.057759 3 6 0 1.558917 -0.377424 -0.179498 4 6 0 1.052319 0.913954 0.358830 5 6 0 -0.205560 0.824632 1.129346 6 6 0 -0.572507 -0.371064 1.731065 7 1 0 -0.515169 -2.534921 1.566864 8 1 0 0.883503 -2.455601 -0.523291 9 1 0 -0.623576 1.766398 1.490132 10 1 0 -1.307203 -0.380689 2.538843 11 6 0 1.679412 2.085549 0.175892 12 1 0 1.319132 3.021176 0.575471 13 1 0 2.601617 2.191156 -0.374811 14 6 0 2.727552 -0.516175 -0.820072 15 1 0 3.413756 0.301021 -0.993991 16 1 0 3.082793 -1.457899 -1.213970 17 8 0 -0.653137 -0.842432 -1.165784 18 16 0 -1.397120 0.370496 -0.791275 19 8 0 -2.757702 0.488059 -0.368278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5576055 0.9423269 0.8595140 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7656198225 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000792 0.000081 0.000289 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644114079637E-02 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033477 -0.000001914 -0.000025761 2 6 0.000025989 -0.000001918 0.000049420 3 6 -0.000005058 -0.000001928 -0.000002161 4 6 0.000025940 0.000013290 -0.000018539 5 6 0.000046867 0.000047479 0.000006640 6 6 -0.000020356 -0.000029527 -0.000053135 7 1 -0.000000633 0.000002989 0.000002754 8 1 0.000022172 -0.000005023 0.000001203 9 1 0.000007107 0.000000381 0.000014459 10 1 0.000008146 -0.000000213 0.000006421 11 6 -0.000004154 -0.000002251 -0.000014505 12 1 -0.000000037 -0.000000876 0.000000595 13 1 -0.000002163 0.000000363 -0.000001662 14 6 0.000006860 -0.000001550 0.000020324 15 1 0.000000272 0.000000512 0.000000661 16 1 -0.000000387 -0.000000326 -0.000001159 17 8 -0.000030161 0.000001437 -0.000066554 18 16 0.000009636 -0.000023697 0.000131242 19 8 -0.000056562 0.000002771 -0.000050244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131242 RMS 0.000028192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137349 RMS 0.000032410 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 --- -0.04993 0.00043 0.00862 0.01056 0.01325 Eigenvalues --- 0.01684 0.01781 0.01927 0.01982 0.02075 Eigenvalues --- 0.02487 0.02855 0.03886 0.04414 0.04517 Eigenvalues --- 0.04858 0.06580 0.07912 0.08478 0.08530 Eigenvalues --- 0.08619 0.10198 0.10507 0.10698 0.10812 Eigenvalues --- 0.10949 0.13622 0.13734 0.14892 0.15416 Eigenvalues --- 0.17868 0.18453 0.26015 0.26340 0.26855 Eigenvalues --- 0.26932 0.27250 0.27932 0.27947 0.28091 Eigenvalues --- 0.32084 0.36991 0.37866 0.39083 0.45810 Eigenvalues --- 0.49475 0.57303 0.60024 0.70612 0.75518 Eigenvalues --- 0.76963 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D30 1 0.76892 -0.21063 0.20655 -0.19011 -0.17783 D11 D37 R18 D4 D12 1 0.16930 0.16570 -0.15848 -0.14404 0.13392 RFO step: Lambda0=2.629714762D-08 Lambda=-1.04503642D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00496400 RMS(Int)= 0.00000539 Iteration 2 RMS(Cart)= 0.00000954 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62384 -0.00003 0.00000 0.00007 0.00007 2.62391 R2 2.66857 0.00001 0.00000 -0.00008 -0.00008 2.66849 R3 2.05121 0.00000 0.00000 -0.00003 -0.00003 2.05118 R4 2.81289 0.00002 0.00000 0.00005 0.00005 2.81294 R5 2.06269 0.00001 0.00000 -0.00001 -0.00001 2.06268 R6 3.67358 0.00004 0.00000 -0.00130 -0.00130 3.67227 R7 2.81188 -0.00003 0.00000 0.00000 0.00000 2.81188 R8 2.53202 0.00000 0.00000 -0.00006 -0.00006 2.53196 R9 2.79266 -0.00001 0.00000 0.00003 0.00003 2.79270 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62285 0.00005 0.00000 0.00005 0.00005 2.62289 R12 2.06303 0.00000 0.00000 -0.00001 -0.00001 2.06302 R13 2.06350 0.00000 0.00000 0.00001 0.00001 2.06352 R14 2.03956 0.00000 0.00000 -0.00001 -0.00001 2.03955 R15 2.03958 0.00000 0.00000 -0.00001 -0.00001 2.03958 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04247 R18 2.78051 0.00003 0.00000 0.00007 0.00007 2.78058 R19 2.70167 0.00004 0.00000 -0.00002 -0.00002 2.70165 A1 2.06064 -0.00004 0.00000 -0.00013 -0.00013 2.06051 A2 2.11440 0.00002 0.00000 0.00009 0.00009 2.11448 A3 2.09717 0.00002 0.00000 0.00008 0.00008 2.09725 A4 2.08799 0.00001 0.00000 -0.00063 -0.00064 2.08736 A5 2.11541 0.00004 0.00000 0.00024 0.00024 2.11564 A6 1.70058 -0.00009 0.00000 0.00015 0.00015 1.70073 A7 2.04578 -0.00005 0.00000 0.00012 0.00012 2.04590 A8 1.58591 0.00008 0.00000 0.00104 0.00104 1.58695 A9 1.66659 0.00001 0.00000 -0.00020 -0.00020 1.66639 A10 2.01238 0.00005 0.00000 -0.00011 -0.00011 2.01227 A11 2.10576 -0.00002 0.00000 0.00003 0.00003 2.10580 A12 2.16491 -0.00003 0.00000 0.00005 0.00006 2.16497 A13 2.01082 -0.00003 0.00000 -0.00011 -0.00011 2.01071 A14 2.15257 0.00001 0.00000 -0.00008 -0.00008 2.15249 A15 2.11977 0.00002 0.00000 0.00020 0.00020 2.11997 A16 2.09803 0.00000 0.00000 0.00045 0.00044 2.09847 A17 2.03318 0.00000 0.00000 -0.00009 -0.00009 2.03309 A18 2.09285 0.00000 0.00000 -0.00011 -0.00011 2.09273 A19 2.09084 0.00003 0.00000 0.00017 0.00017 2.09101 A20 2.08281 -0.00002 0.00000 -0.00004 -0.00004 2.08277 A21 2.10154 -0.00001 0.00000 -0.00011 -0.00011 2.10144 A22 2.15389 0.00000 0.00000 0.00002 0.00002 2.15392 A23 2.15855 0.00000 0.00000 -0.00003 -0.00003 2.15852 A24 1.97067 0.00000 0.00000 0.00001 0.00001 1.97068 A25 2.15580 0.00000 0.00000 -0.00003 -0.00003 2.15577 A26 2.15451 0.00000 0.00000 0.00003 0.00003 2.15454 A27 1.97288 0.00000 0.00000 0.00000 0.00000 1.97288 A28 2.08090 -0.00001 0.00000 0.00029 0.00029 2.08119 A29 2.24503 -0.00002 0.00000 -0.00001 -0.00001 2.24503 D1 0.51183 -0.00001 0.00000 0.00070 0.00070 0.51254 D2 -2.91469 -0.00002 0.00000 -0.00040 -0.00040 -2.91509 D3 -1.15087 -0.00006 0.00000 -0.00048 -0.00048 -1.15135 D4 -2.78826 0.00000 0.00000 0.00096 0.00096 -2.78730 D5 0.06840 -0.00001 0.00000 -0.00014 -0.00014 0.06827 D6 1.83222 -0.00004 0.00000 -0.00022 -0.00022 1.83200 D7 -0.00503 -0.00002 0.00000 0.00123 0.00123 -0.00380 D8 3.00163 0.00001 0.00000 0.00143 0.00143 3.00307 D9 -2.98974 -0.00004 0.00000 0.00097 0.00097 -2.98877 D10 0.01692 -0.00001 0.00000 0.00117 0.00117 0.01809 D11 -0.53181 0.00001 0.00000 -0.00484 -0.00484 -0.53664 D12 2.59339 0.00000 0.00000 -0.00623 -0.00623 2.58716 D13 2.88354 0.00000 0.00000 -0.00380 -0.00380 2.87974 D14 -0.27445 0.00000 0.00000 -0.00519 -0.00519 -0.27964 D15 1.19715 -0.00005 0.00000 -0.00413 -0.00413 1.19303 D16 -1.96084 -0.00005 0.00000 -0.00552 -0.00552 -1.96636 D17 0.89962 -0.00009 0.00000 -0.00228 -0.00229 0.89733 D18 -1.19555 -0.00010 0.00000 -0.00182 -0.00182 -1.19737 D19 3.03779 -0.00006 0.00000 -0.00205 -0.00205 3.03574 D20 0.06877 -0.00001 0.00000 0.00657 0.00657 0.07534 D21 -3.07850 -0.00001 0.00000 0.00734 0.00734 -3.07117 D22 -3.05580 -0.00001 0.00000 0.00802 0.00802 -3.04778 D23 0.08012 0.00000 0.00000 0.00878 0.00878 0.08890 D24 -3.11213 0.00000 0.00000 0.00122 0.00122 -3.11091 D25 0.02634 0.00000 0.00000 0.00120 0.00120 0.02754 D26 0.01157 0.00000 0.00000 -0.00030 -0.00030 0.01127 D27 -3.13314 0.00000 0.00000 -0.00031 -0.00031 -3.13346 D28 0.41623 -0.00002 0.00000 -0.00492 -0.00492 0.41131 D29 -3.08819 -0.00001 0.00000 -0.00424 -0.00424 -3.09243 D30 -2.71980 -0.00002 0.00000 -0.00566 -0.00566 -2.72547 D31 0.05897 -0.00002 0.00000 -0.00499 -0.00499 0.05398 D32 -3.12877 0.00000 0.00000 0.00001 0.00001 -3.12876 D33 -0.00054 0.00000 0.00000 0.00008 0.00008 -0.00046 D34 0.00680 0.00000 0.00000 0.00082 0.00082 0.00762 D35 3.13503 0.00000 0.00000 0.00089 0.00089 3.13592 D36 -0.46993 0.00002 0.00000 0.00080 0.00080 -0.46913 D37 2.80806 0.00000 0.00000 0.00059 0.00059 2.80866 D38 3.04686 0.00002 0.00000 0.00010 0.00010 3.04696 D39 0.04167 -0.00001 0.00000 -0.00012 -0.00012 0.04156 D40 -1.85522 -0.00014 0.00000 0.00107 0.00107 -1.85416 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.017256 0.001800 NO RMS Displacement 0.004963 0.001200 NO Predicted change in Energy=-5.093671D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796599 -1.271400 -0.003877 2 6 0 -1.022934 -1.178477 -1.153130 3 6 0 -0.163645 0.018189 -1.366143 4 6 0 -0.677175 1.283138 -0.774290 5 6 0 -1.914008 1.148199 0.023219 6 6 0 -2.250302 -0.073306 0.590060 7 1 0 -2.169062 -2.228887 0.346354 8 1 0 -0.820195 -2.055128 -1.771032 9 1 0 -2.335597 2.070417 0.427687 10 1 0 -2.964814 -0.122014 1.414371 11 6 0 -0.073870 2.470344 -0.935253 12 1 0 -0.438838 3.386685 -0.497112 13 1 0 0.832157 2.608815 -1.505188 14 6 0 0.995012 -0.082498 -2.031420 15 1 0 1.667281 0.749492 -2.188847 16 1 0 1.355399 -1.005166 -2.463850 17 8 0 -2.391889 -0.442124 -2.319359 18 16 0 -3.145163 0.744414 -1.883725 19 8 0 -4.497264 0.824898 -1.426284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388515 0.000000 3 C 2.487036 1.488544 0.000000 4 C 2.893495 2.514481 1.487985 0.000000 5 C 2.422598 2.755219 2.504201 1.477832 0.000000 6 C 1.412104 2.401363 2.861684 2.485179 1.387975 7 H 1.085436 2.159959 3.464635 3.976919 3.402084 8 H 2.165740 1.091524 2.212157 3.486828 3.831066 9 H 3.412406 3.844136 3.485233 2.194293 1.091704 10 H 2.167312 3.388078 3.949363 3.463810 2.157067 11 C 4.223258 3.776517 2.491342 1.341396 2.460253 12 H 4.876941 4.648895 3.489658 2.135074 2.730877 13 H 4.921418 4.231889 2.778902 2.137688 3.465667 14 C 3.649316 2.458591 1.339857 2.498308 3.768097 15 H 4.566899 3.468001 2.136337 2.789663 4.228219 16 H 4.007174 2.721120 2.135348 3.496042 4.638051 17 O 2.530519 1.943282 2.466897 2.881669 2.871440 18 S 3.068544 2.955526 3.112032 2.758992 2.305476 19 O 3.702878 4.019838 4.408475 3.902329 2.979731 6 7 8 9 10 6 C 0.000000 7 H 2.170834 0.000000 8 H 3.398173 2.516537 0.000000 9 H 2.151555 4.303297 4.914360 0.000000 10 H 1.091966 2.492548 4.299199 2.485198 0.000000 11 C 3.678802 5.302368 4.662126 2.670760 4.538569 12 H 4.053995 5.936308 5.601931 2.487068 4.727080 13 H 4.591882 5.986558 4.955129 3.749739 5.513459 14 C 4.171846 4.502461 2.693334 4.666391 5.249310 15 H 4.873066 5.478641 3.772002 4.961263 5.932875 16 H 4.816202 4.670820 2.513091 5.607464 5.872376 17 O 2.936119 3.216862 2.317902 3.723211 3.790970 18 S 2.754824 3.842726 3.640826 2.785015 3.414770 19 O 3.149802 4.229465 4.683401 3.108269 3.363683 11 12 13 14 15 11 C 0.000000 12 H 1.079283 0.000000 13 H 1.079298 1.799091 0.000000 14 C 2.976758 4.055275 2.747109 0.000000 15 H 2.750351 3.775247 2.149861 1.081174 0.000000 16 H 4.056918 5.135728 3.775404 1.080829 1.803253 17 O 3.971326 4.668487 4.512823 3.418089 4.232475 18 S 3.648462 4.028460 4.408895 4.224529 4.822110 19 O 4.745000 4.888449 5.620615 5.599523 6.211989 16 17 18 19 16 H 0.000000 17 O 3.792105 0.000000 18 S 4.863398 1.471418 0.000000 19 O 6.219272 2.614485 1.429653 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 -0.120692 -1.600709 1.183385 2 6 0 0.680077 -1.553799 0.050008 3 6 0 1.560374 -0.375681 -0.179947 4 6 0 1.050999 0.913715 0.360509 5 6 0 -0.205366 0.819884 1.132991 6 6 0 -0.571228 -0.378845 1.729372 7 1 0 -0.514157 -2.541857 1.554324 8 1 0 0.884708 -2.451875 -0.535661 9 1 0 -0.623295 1.759699 1.498917 10 1 0 -1.304878 -0.392477 2.538051 11 6 0 1.674090 2.087343 0.176938 12 1 0 1.311915 3.021595 0.578002 13 1 0 2.594645 2.196124 -0.375899 14 6 0 2.732343 -0.512195 -0.814824 15 1 0 3.419403 0.305631 -0.982293 16 1 0 3.089721 -1.452533 -1.210092 17 8 0 -0.651775 -0.836385 -1.169759 18 16 0 -1.398342 0.372900 -0.788527 19 8 0 -2.759246 0.485262 -0.365180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5591032 0.9423186 0.8589584 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7692073977 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001689 0.000044 -0.000569 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644076035258E-02 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048537 0.000011943 0.000025272 2 6 0.000012953 0.000013601 -0.000024766 3 6 0.000011005 0.000006119 0.000008265 4 6 0.000010564 0.000000370 0.000008126 5 6 0.000019542 0.000046529 -0.000041980 6 6 -0.000009381 -0.000055418 -0.000009615 7 1 0.000000186 0.000000742 0.000004201 8 1 0.000024517 -0.000006045 0.000005101 9 1 0.000001042 -0.000001103 0.000002738 10 1 0.000001084 0.000000238 0.000001468 11 6 0.000003978 -0.000001763 0.000003226 12 1 -0.000000167 -0.000000216 -0.000000131 13 1 -0.000000649 0.000000434 -0.000000610 14 6 -0.000007594 0.000004226 -0.000009149 15 1 -0.000000324 0.000000570 -0.000001031 16 1 0.000000278 -0.000000289 0.000000428 17 8 0.000004204 -0.000064954 -0.000035754 18 16 0.000003528 0.000043518 0.000083241 19 8 -0.000026229 0.000001497 -0.000019030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083241 RMS 0.000022305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076605 RMS 0.000019081 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 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04990 0.00215 0.00652 0.01031 0.01168 Eigenvalues --- 0.01677 0.01766 0.01927 0.01979 0.02073 Eigenvalues --- 0.02547 0.02880 0.03844 0.04416 0.04518 Eigenvalues --- 0.05119 0.06614 0.07907 0.08527 0.08530 Eigenvalues --- 0.08644 0.10187 0.10508 0.10700 0.10812 Eigenvalues --- 0.10949 0.13670 0.13905 0.14891 0.15419 Eigenvalues --- 0.17869 0.18830 0.26015 0.26343 0.26855 Eigenvalues --- 0.26932 0.27244 0.27933 0.27947 0.28092 Eigenvalues --- 0.32055 0.37005 0.37906 0.39086 0.45806 Eigenvalues --- 0.49469 0.57311 0.60127 0.70544 0.75518 Eigenvalues --- 0.76959 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 D11 1 0.78015 0.20536 -0.20012 -0.18631 0.17470 D30 D37 R18 D12 D4 1 -0.15631 0.15516 -0.15116 0.13030 -0.12839 RFO step: Lambda0=1.270005177D-08 Lambda=-4.26901222D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00168260 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62391 0.00003 0.00000 0.00009 0.00009 2.62400 R2 2.66849 -0.00002 0.00000 -0.00013 -0.00013 2.66836 R3 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R4 2.81294 0.00002 0.00000 0.00000 0.00000 2.81293 R5 2.06268 0.00001 0.00000 0.00004 0.00004 2.06272 R6 3.67227 -0.00001 0.00000 -0.00002 -0.00002 3.67225 R7 2.81188 -0.00001 0.00000 -0.00006 -0.00006 2.81182 R8 2.53196 0.00000 0.00000 0.00003 0.00003 2.53199 R9 2.79270 -0.00001 0.00000 -0.00001 -0.00001 2.79269 R10 2.53487 0.00000 0.00000 -0.00001 -0.00001 2.53487 R11 2.62289 0.00005 0.00000 0.00018 0.00018 2.62307 R12 2.06302 0.00000 0.00000 0.00002 0.00002 2.06304 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.03955 0.00000 0.00000 0.00001 0.00001 2.03956 R15 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R16 2.04312 0.00000 0.00000 0.00001 0.00001 2.04313 R17 2.04247 0.00000 0.00000 0.00001 0.00001 2.04248 R18 2.78058 0.00007 0.00000 0.00027 0.00027 2.78084 R19 2.70165 0.00002 0.00000 0.00010 0.00010 2.70175 A1 2.06051 -0.00002 0.00000 -0.00008 -0.00008 2.06043 A2 2.11448 0.00001 0.00000 -0.00001 -0.00001 2.11447 A3 2.09725 0.00001 0.00000 0.00006 0.00006 2.09730 A4 2.08736 0.00001 0.00000 0.00030 0.00030 2.08765 A5 2.11564 0.00001 0.00000 0.00001 0.00001 2.11565 A6 1.70073 -0.00006 0.00000 -0.00071 -0.00071 1.70001 A7 2.04590 -0.00002 0.00000 -0.00029 -0.00029 2.04561 A8 1.58695 0.00003 0.00000 0.00028 0.00028 1.58724 A9 1.66639 0.00003 0.00000 0.00040 0.00040 1.66679 A10 2.01227 0.00001 0.00000 0.00011 0.00011 2.01238 A11 2.10580 0.00000 0.00000 -0.00004 -0.00004 2.10575 A12 2.16497 -0.00001 0.00000 -0.00005 -0.00005 2.16492 A13 2.01071 -0.00001 0.00000 -0.00006 -0.00006 2.01065 A14 2.15249 0.00000 0.00000 0.00007 0.00007 2.15257 A15 2.11997 0.00001 0.00000 -0.00001 -0.00001 2.11996 A16 2.09847 0.00000 0.00000 -0.00011 -0.00011 2.09836 A17 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 A18 2.09273 0.00000 0.00000 -0.00010 -0.00010 2.09263 A19 2.09101 0.00001 0.00000 0.00001 0.00001 2.09102 A20 2.08277 -0.00001 0.00000 0.00006 0.00006 2.08282 A21 2.10144 0.00000 0.00000 -0.00006 -0.00006 2.10138 A22 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15390 A23 2.15852 0.00000 0.00000 0.00002 0.00002 2.15854 A24 1.97068 0.00000 0.00000 -0.00001 -0.00001 1.97067 A25 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A26 2.15454 0.00000 0.00000 0.00001 0.00001 2.15454 A27 1.97288 0.00000 0.00000 -0.00001 -0.00001 1.97287 A28 2.08119 -0.00008 0.00000 -0.00049 -0.00049 2.08070 A29 2.24503 -0.00001 0.00000 -0.00031 -0.00031 2.24472 D1 0.51254 0.00000 0.00000 -0.00037 -0.00037 0.51217 D2 -2.91509 0.00000 0.00000 -0.00036 -0.00036 -2.91544 D3 -1.15135 -0.00001 0.00000 -0.00033 -0.00033 -1.15169 D4 -2.78730 0.00000 0.00000 -0.00059 -0.00059 -2.78788 D5 0.06827 0.00000 0.00000 -0.00058 -0.00058 0.06769 D6 1.83200 -0.00001 0.00000 -0.00055 -0.00055 1.83144 D7 -0.00380 -0.00001 0.00000 -0.00029 -0.00029 -0.00408 D8 3.00307 0.00000 0.00000 -0.00023 -0.00023 3.00283 D9 -2.98877 -0.00001 0.00000 -0.00006 -0.00006 -2.98883 D10 0.01809 0.00000 0.00000 -0.00001 -0.00001 0.01808 D11 -0.53664 0.00001 0.00000 0.00163 0.00163 -0.53501 D12 2.58716 0.00001 0.00000 0.00244 0.00244 2.58960 D13 2.87974 0.00000 0.00000 0.00158 0.00158 2.88132 D14 -0.27964 0.00001 0.00000 0.00239 0.00239 -0.27726 D15 1.19303 -0.00004 0.00000 0.00100 0.00100 1.19403 D16 -1.96636 -0.00003 0.00000 0.00181 0.00181 -1.96455 D17 0.89733 -0.00002 0.00000 0.00159 0.00159 0.89892 D18 -1.19737 -0.00003 0.00000 0.00131 0.00131 -1.19606 D19 3.03574 -0.00001 0.00000 0.00154 0.00154 3.03728 D20 0.07534 -0.00002 0.00000 -0.00217 -0.00217 0.07317 D21 -3.07117 -0.00001 0.00000 -0.00208 -0.00208 -3.07325 D22 -3.04778 -0.00002 0.00000 -0.00301 -0.00301 -3.05079 D23 0.08890 -0.00001 0.00000 -0.00292 -0.00292 0.08597 D24 -3.11091 0.00000 0.00000 -0.00057 -0.00057 -3.11148 D25 0.02754 0.00000 0.00000 -0.00063 -0.00063 0.02691 D26 0.01127 0.00000 0.00000 0.00031 0.00031 0.01158 D27 -3.13346 0.00000 0.00000 0.00025 0.00025 -3.13321 D28 0.41131 0.00001 0.00000 0.00160 0.00160 0.41291 D29 -3.09243 0.00000 0.00000 0.00094 0.00094 -3.09149 D30 -2.72547 0.00000 0.00000 0.00151 0.00151 -2.72395 D31 0.05398 0.00000 0.00000 0.00086 0.00086 0.05483 D32 -3.12876 0.00000 0.00000 -0.00013 -0.00013 -3.12889 D33 -0.00046 0.00000 0.00000 -0.00017 -0.00017 -0.00063 D34 0.00762 0.00000 0.00000 -0.00004 -0.00004 0.00758 D35 3.13592 0.00001 0.00000 -0.00008 -0.00008 3.13584 D36 -0.46913 0.00001 0.00000 -0.00032 -0.00032 -0.46945 D37 2.80866 0.00000 0.00000 -0.00039 -0.00039 2.80827 D38 3.04696 0.00001 0.00000 0.00033 0.00033 3.04729 D39 0.04156 0.00000 0.00000 0.00027 0.00027 0.04183 D40 -1.85416 -0.00006 0.00000 -0.00343 -0.00343 -1.85758 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.005797 0.001800 NO RMS Displacement 0.001683 0.001200 NO Predicted change in Energy=-2.070988D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796485 -1.271197 -0.003128 2 6 0 -1.022317 -1.178626 -1.152127 3 6 0 -0.163625 0.018303 -1.366052 4 6 0 -0.676842 1.283173 -0.773844 5 6 0 -1.914433 1.148424 0.022510 6 6 0 -2.250852 -0.072940 0.589811 7 1 0 -2.168892 -2.228610 0.347366 8 1 0 -0.818676 -2.055626 -1.769270 9 1 0 -2.336336 2.070732 0.426473 10 1 0 -2.965887 -0.121303 1.413693 11 6 0 -0.072773 2.470155 -0.933568 12 1 0 -0.437668 3.386425 -0.495209 13 1 0 0.833860 2.608499 -1.502570 14 6 0 0.993971 -0.081931 -2.033267 15 1 0 1.665601 0.750349 -2.191915 16 1 0 1.354084 -1.004496 -2.466158 17 8 0 -2.392118 -0.444108 -2.318501 18 16 0 -3.144632 0.743360 -1.883611 19 8 0 -4.497490 0.825010 -1.428453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388562 0.000000 3 C 2.487289 1.488541 0.000000 4 C 2.893512 2.514539 1.487952 0.000000 5 C 2.422630 2.755142 2.504118 1.477825 0.000000 6 C 1.412037 2.401289 2.861860 2.485177 1.388070 7 H 1.085437 2.159996 3.464898 3.976927 3.402153 8 H 2.165802 1.091542 2.211981 3.486915 3.831070 9 H 3.412402 3.844080 3.485152 2.194295 1.091714 10 H 2.167289 3.388042 3.949575 3.463755 2.157117 11 C 4.223105 3.776639 2.491360 1.341393 2.460237 12 H 4.876677 4.648983 3.489658 2.135067 2.730845 13 H 4.921289 4.232082 2.778980 2.137697 3.465660 14 C 3.649995 2.458570 1.339870 2.498254 3.768131 15 H 4.567655 3.467997 2.136354 2.789599 4.228331 16 H 4.007958 2.721081 2.135367 3.496001 4.638075 17 O 2.529784 1.943270 2.467217 2.882991 2.871354 18 S 3.067924 2.955219 3.111266 2.759161 2.304510 19 O 3.704196 4.020913 4.408748 3.903304 2.980281 6 7 8 9 10 6 C 0.000000 7 H 2.170809 0.000000 8 H 3.398152 2.516576 0.000000 9 H 2.151584 4.303329 4.914409 0.000000 10 H 1.091968 2.492588 4.299229 2.485147 0.000000 11 C 3.678592 5.302160 4.662345 2.670762 4.538215 12 H 4.053654 5.935966 5.602171 2.487064 4.726516 13 H 4.591690 5.986352 4.955408 3.749739 5.513119 14 C 4.172469 4.503260 2.692742 4.666393 5.250101 15 H 4.873849 5.479552 3.771440 4.961337 5.933874 16 H 4.816877 4.671802 2.512253 5.607454 5.873280 17 O 2.935303 3.215762 2.318268 3.723226 3.789813 18 S 2.753726 3.842126 3.641081 2.784196 3.413474 19 O 3.150728 4.230898 4.684858 3.108562 3.364388 11 12 13 14 15 11 C 0.000000 12 H 1.079286 0.000000 13 H 1.079299 1.799091 0.000000 14 C 2.976646 4.055208 2.746942 0.000000 15 H 2.750111 3.775108 2.149351 1.081178 0.000000 16 H 4.056840 5.135680 3.775297 1.080834 1.803257 17 O 3.973704 4.670894 4.515649 3.417328 4.231765 18 S 3.649756 4.030026 4.410480 4.222741 4.820108 19 O 4.746529 4.890189 5.622244 5.598615 6.210647 16 17 18 19 16 H 0.000000 17 O 3.790761 0.000000 18 S 4.861359 1.471559 0.000000 19 O 6.218107 2.614467 1.429707 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 -0.121344 -1.598831 1.185945 2 6 0 0.679749 -1.553983 0.052657 3 6 0 1.560092 -0.376375 -0.179697 4 6 0 1.051834 0.913838 0.359770 5 6 0 -0.205179 0.821734 1.131393 6 6 0 -0.571743 -0.375966 1.729627 7 1 0 -0.515221 -2.539263 1.558263 8 1 0 0.884657 -2.453164 -0.531254 9 1 0 -0.622823 1.762268 1.495826 10 1 0 -1.305770 -0.387947 2.537994 11 6 0 1.676281 2.086717 0.176045 12 1 0 1.314765 3.021555 0.576350 13 1 0 2.597386 2.194261 -0.376119 14 6 0 2.730866 -0.513848 -0.816597 15 1 0 3.417747 0.303666 -0.986338 16 1 0 3.087389 -1.454734 -1.211345 17 8 0 -0.652779 -0.839015 -1.167789 18 16 0 -1.397816 0.372007 -0.788536 19 8 0 -2.759273 0.486705 -0.367419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589301 0.9423072 0.8589718 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7661737543 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000653 -0.000026 0.000245 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) = 0.644066087028E-02 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034284 0.000021831 0.000036813 2 6 -0.000021465 0.000008208 -0.000055038 3 6 0.000002068 0.000001172 -0.000023451 4 6 0.000003782 0.000002088 -0.000008461 5 6 -0.000023879 0.000017071 -0.000016342 6 6 -0.000001380 -0.000055515 0.000020964 7 1 0.000011373 -0.000001257 0.000010304 8 1 0.000000262 -0.000009262 0.000008730 9 1 0.000001728 0.000004898 0.000004357 10 1 0.000004414 -0.000000093 0.000003153 11 6 0.000002273 -0.000002466 0.000007272 12 1 -0.000000488 0.000000622 -0.000000591 13 1 0.000000581 -0.000000154 -0.000000322 14 6 0.000003731 -0.000000542 0.000008607 15 1 -0.000000204 -0.000000103 -0.000000454 16 1 -0.000000490 0.000000160 -0.000000513 17 8 0.000072855 -0.000024151 0.000011642 18 16 -0.000039899 0.000038554 -0.000033185 19 8 0.000019023 -0.000001060 0.000026517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072855 RMS 0.000020418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065282 RMS 0.000015216 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 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05298 0.00116 0.00995 0.01067 0.01146 Eigenvalues --- 0.01688 0.01814 0.01931 0.01974 0.02062 Eigenvalues --- 0.02533 0.02868 0.03798 0.04416 0.04518 Eigenvalues --- 0.05280 0.06622 0.07918 0.08530 0.08555 Eigenvalues --- 0.08680 0.10184 0.10508 0.10700 0.10813 Eigenvalues --- 0.10948 0.13684 0.14097 0.14891 0.15423 Eigenvalues --- 0.17868 0.19433 0.26017 0.26349 0.26855 Eigenvalues --- 0.26932 0.27242 0.27939 0.27948 0.28092 Eigenvalues --- 0.32239 0.37012 0.37964 0.39100 0.45821 Eigenvalues --- 0.49478 0.57316 0.60201 0.70506 0.75518 Eigenvalues --- 0.76959 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 R18 1 0.78477 0.20336 -0.20222 -0.17853 -0.16974 D11 D37 D30 R2 R11 1 0.16413 0.15568 -0.14515 0.13059 -0.11816 RFO step: Lambda0=5.140170391D-08 Lambda=-1.84171492D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00096721 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62400 0.00005 0.00000 -0.00005 -0.00005 2.62395 R2 2.66836 -0.00003 0.00000 0.00004 0.00004 2.66840 R3 2.05118 0.00000 0.00000 0.00001 0.00001 2.05119 R4 2.81293 0.00000 0.00000 -0.00003 -0.00003 2.81290 R5 2.06272 0.00000 0.00000 0.00000 0.00000 2.06272 R6 3.67225 -0.00003 0.00000 0.00078 0.00078 3.67303 R7 2.81182 0.00001 0.00000 0.00003 0.00003 2.81185 R8 2.53199 0.00000 0.00000 0.00001 0.00001 2.53200 R9 2.79269 0.00002 0.00000 0.00003 0.00003 2.79272 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62307 0.00003 0.00000 -0.00006 -0.00006 2.62302 R12 2.06304 0.00001 0.00000 0.00000 0.00000 2.06304 R13 2.06352 0.00000 0.00000 -0.00001 -0.00001 2.06351 R14 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R15 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R16 2.04313 0.00000 0.00000 -0.00001 -0.00001 2.04312 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.78084 0.00004 0.00000 -0.00008 -0.00008 2.78076 R19 2.70175 -0.00001 0.00000 -0.00004 -0.00004 2.70171 A1 2.06043 0.00001 0.00000 0.00014 0.00014 2.06057 A2 2.11447 0.00000 0.00000 -0.00001 -0.00001 2.11446 A3 2.09730 -0.00001 0.00000 -0.00007 -0.00007 2.09724 A4 2.08765 0.00000 0.00000 0.00020 0.00020 2.08785 A5 2.11565 -0.00002 0.00000 -0.00019 -0.00019 2.11546 A6 1.70001 0.00003 0.00000 0.00028 0.00028 1.70029 A7 2.04561 0.00001 0.00000 0.00005 0.00005 2.04566 A8 1.58724 -0.00004 0.00000 -0.00087 -0.00087 1.58637 A9 1.66679 0.00001 0.00000 0.00036 0.00036 1.66715 A10 2.01238 -0.00002 0.00000 0.00002 0.00002 2.01240 A11 2.10575 0.00001 0.00000 0.00001 0.00001 2.10576 A12 2.16492 0.00001 0.00000 -0.00003 -0.00003 2.16489 A13 2.01065 0.00001 0.00000 0.00011 0.00011 2.01076 A14 2.15257 -0.00001 0.00000 -0.00002 -0.00002 2.15255 A15 2.11996 -0.00001 0.00000 -0.00009 -0.00009 2.11987 A16 2.09836 0.00000 0.00000 -0.00004 -0.00004 2.09832 A17 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 A18 2.09263 0.00000 0.00000 0.00006 0.00006 2.09269 A19 2.09102 -0.00001 0.00000 -0.00003 -0.00003 2.09099 A20 2.08282 0.00001 0.00000 0.00000 0.00000 2.08283 A21 2.10138 0.00001 0.00000 0.00005 0.00005 2.10143 A22 2.15390 0.00000 0.00000 0.00000 0.00000 2.15391 A23 2.15854 0.00000 0.00000 0.00000 0.00000 2.15854 A24 1.97067 0.00000 0.00000 0.00000 0.00000 1.97067 A25 2.15577 0.00000 0.00000 0.00001 0.00001 2.15578 A26 2.15454 0.00000 0.00000 -0.00002 -0.00002 2.15453 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.08070 -0.00001 0.00000 0.00009 0.00009 2.08079 A29 2.24472 0.00001 0.00000 0.00015 0.00015 2.24487 D1 0.51217 0.00000 0.00000 -0.00056 -0.00056 0.51161 D2 -2.91544 0.00000 0.00000 -0.00031 -0.00031 -2.91575 D3 -1.15169 0.00003 0.00000 0.00026 0.00026 -1.15143 D4 -2.78788 0.00001 0.00000 -0.00013 -0.00013 -2.78802 D5 0.06769 0.00000 0.00000 0.00011 0.00011 0.06780 D6 1.83144 0.00003 0.00000 0.00068 0.00068 1.83212 D7 -0.00408 0.00001 0.00000 -0.00012 -0.00012 -0.00420 D8 3.00283 0.00001 0.00000 0.00004 0.00004 3.00288 D9 -2.98883 0.00001 0.00000 -0.00054 -0.00054 -2.98937 D10 0.01808 0.00000 0.00000 -0.00038 -0.00038 0.01770 D11 -0.53501 0.00000 0.00000 0.00126 0.00126 -0.53375 D12 2.58960 -0.00001 0.00000 0.00131 0.00131 2.59091 D13 2.88132 0.00001 0.00000 0.00107 0.00107 2.88238 D14 -0.27726 0.00000 0.00000 0.00111 0.00111 -0.27615 D15 1.19403 0.00001 0.00000 0.00110 0.00110 1.19513 D16 -1.96455 0.00001 0.00000 0.00115 0.00115 -1.96340 D17 0.89892 0.00002 0.00000 -0.00070 -0.00070 0.89822 D18 -1.19606 0.00002 0.00000 -0.00078 -0.00078 -1.19685 D19 3.03728 0.00001 0.00000 -0.00075 -0.00075 3.03652 D20 0.07317 0.00001 0.00000 -0.00118 -0.00118 0.07199 D21 -3.07325 0.00000 0.00000 -0.00154 -0.00154 -3.07479 D22 -3.05079 0.00001 0.00000 -0.00123 -0.00123 -3.05202 D23 0.08597 0.00000 0.00000 -0.00159 -0.00159 0.08438 D24 -3.11148 0.00000 0.00000 -0.00015 -0.00015 -3.11163 D25 0.02691 0.00000 0.00000 -0.00006 -0.00006 0.02685 D26 0.01158 0.00000 0.00000 -0.00010 -0.00010 0.01148 D27 -3.13321 0.00000 0.00000 -0.00001 -0.00001 -3.13322 D28 0.41291 0.00000 0.00000 0.00055 0.00055 0.41346 D29 -3.09149 0.00000 0.00000 0.00064 0.00064 -3.09085 D30 -2.72395 0.00001 0.00000 0.00091 0.00091 -2.72305 D31 0.05483 0.00000 0.00000 0.00099 0.00099 0.05583 D32 -3.12889 0.00000 0.00000 0.00005 0.00005 -3.12883 D33 -0.00063 0.00000 0.00000 0.00010 0.00010 -0.00053 D34 0.00758 0.00000 0.00000 -0.00033 -0.00033 0.00725 D35 3.13584 0.00000 0.00000 -0.00028 -0.00028 3.13556 D36 -0.46945 -0.00001 0.00000 0.00016 0.00016 -0.46929 D37 2.80827 0.00000 0.00000 0.00000 0.00000 2.80827 D38 3.04729 0.00000 0.00000 0.00008 0.00008 3.04738 D39 0.04183 0.00000 0.00000 -0.00007 -0.00007 0.04175 D40 -1.85758 0.00007 0.00000 0.00195 0.00195 -1.85563 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003314 0.001800 NO RMS Displacement 0.000967 0.001200 YES Predicted change in Energy=-6.638448D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796543 -1.270987 -0.002723 2 6 0 -1.022041 -1.178790 -1.151493 3 6 0 -0.163818 0.018316 -1.366180 4 6 0 -0.676882 1.283141 -0.773705 5 6 0 -1.914708 1.148598 0.022348 6 6 0 -2.251263 -0.072628 0.589791 7 1 0 -2.168673 -2.228354 0.348212 8 1 0 -0.818029 -2.056172 -1.767971 9 1 0 -2.336743 2.071017 0.425926 10 1 0 -2.966508 -0.120885 1.413491 11 6 0 -0.072258 2.469951 -0.932603 12 1 0 -0.436999 3.386176 -0.494019 13 1 0 0.834693 2.608188 -1.501129 14 6 0 0.993279 -0.081672 -2.034311 15 1 0 1.664516 0.750785 -2.193668 16 1 0 1.353290 -1.004192 -2.467377 17 8 0 -2.391328 -0.444154 -2.319084 18 16 0 -3.144469 0.743046 -1.884699 19 8 0 -4.497026 0.824208 -1.428628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388534 0.000000 3 C 2.487391 1.488523 0.000000 4 C 2.893376 2.514550 1.487966 0.000000 5 C 2.422599 2.755267 2.504230 1.477842 0.000000 6 C 1.412057 2.401385 2.862084 2.485138 1.388040 7 H 1.085444 2.159969 3.464984 3.976775 3.402131 8 H 2.165665 1.091542 2.211996 3.487047 3.831253 9 H 3.412410 3.844208 3.485230 2.194311 1.091716 10 H 2.167306 3.388105 3.949813 3.463741 2.157116 11 C 4.222850 3.776681 2.491363 1.341394 2.460188 12 H 4.876361 4.649028 3.489667 2.135070 2.730753 13 H 4.921039 4.232129 2.778970 2.137698 3.465630 14 C 3.650333 2.458567 1.339876 2.498255 3.768262 15 H 4.568012 3.467993 2.136364 2.789595 4.228454 16 H 4.008385 2.721072 2.135363 3.496000 4.638216 17 O 2.530405 1.943683 2.466517 2.882892 2.871642 18 S 3.068398 2.955629 3.111009 2.759528 2.305127 19 O 3.703465 4.020488 4.407953 3.902953 2.979753 6 7 8 9 10 6 C 0.000000 7 H 2.170792 0.000000 8 H 3.398183 2.516370 0.000000 9 H 2.151597 4.303357 4.914607 0.000000 10 H 1.091964 2.492546 4.299186 2.485221 0.000000 11 C 3.678377 5.301841 4.662596 2.670701 4.537981 12 H 4.053335 5.935571 5.602436 2.486960 4.726149 13 H 4.591497 5.986018 4.955699 3.749680 5.512892 14 C 4.172894 4.503621 2.692661 4.666463 5.250599 15 H 4.874318 5.479942 3.771373 4.961387 5.934458 16 H 4.817353 4.672295 2.512062 5.607536 5.873842 17 O 2.935848 3.216740 2.318964 3.723458 3.790442 18 S 2.754313 3.842823 3.641644 2.784764 3.414104 19 O 3.149886 4.230428 4.684737 3.108171 3.363529 11 12 13 14 15 11 C 0.000000 12 H 1.079286 0.000000 13 H 1.079301 1.799093 0.000000 14 C 2.976560 4.055140 2.746777 0.000000 15 H 2.749946 3.774978 2.148992 1.081174 0.000000 16 H 4.056771 5.135622 3.775165 1.080832 1.803254 17 O 3.973969 4.671369 4.515867 3.415853 4.230068 18 S 3.650640 4.031193 4.411305 4.221789 4.818906 19 O 4.746903 4.890909 5.622728 5.597403 6.209289 16 17 18 19 16 H 0.000000 17 O 3.789168 0.000000 18 S 4.860267 1.471515 0.000000 19 O 6.216771 2.614501 1.429685 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 -0.121900 -1.597841 1.187397 2 6 0 0.679468 -1.554208 0.054289 3 6 0 1.559700 -0.376827 -0.179519 4 6 0 1.052001 0.913785 0.359560 5 6 0 -0.205222 0.822667 1.130989 6 6 0 -0.572247 -0.374461 1.730015 7 1 0 -0.515768 -2.537901 1.560684 8 1 0 0.884426 -2.454125 -0.528468 9 1 0 -0.622687 1.763619 1.494551 10 1 0 -1.306436 -0.385689 2.538239 11 6 0 1.677322 2.086229 0.176019 12 1 0 1.316254 3.021347 0.576074 13 1 0 2.598733 2.193109 -0.375767 14 6 0 2.729922 -0.514765 -0.817344 15 1 0 3.416663 0.302612 -0.988284 16 1 0 3.086046 -1.455928 -1.211789 17 8 0 -0.652373 -0.839423 -1.167672 18 16 0 -1.397646 0.371748 -0.789534 19 8 0 -2.758773 0.486612 -0.367469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5585528 0.9422787 0.8591622 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7653949118 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000290 0.000033 0.000118 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644064338746E-02 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009670 -0.000007285 -0.000009652 2 6 -0.000002939 0.000000567 0.000012246 3 6 0.000004874 0.000001071 0.000003908 4 6 -0.000003877 -0.000000601 0.000004513 5 6 0.000007584 -0.000008226 -0.000001084 6 6 0.000001951 0.000019618 -0.000007933 7 1 0.000001193 -0.000000372 -0.000000438 8 1 -0.000005149 0.000003362 -0.000006637 9 1 -0.000001938 -0.000003392 -0.000004006 10 1 -0.000001326 0.000000535 -0.000000869 11 6 -0.000000937 0.000001621 -0.000003377 12 1 0.000000272 -0.000000335 0.000000287 13 1 -0.000000378 0.000000095 -0.000000022 14 6 0.000003725 -0.000001651 0.000005648 15 1 -0.000000029 0.000000022 0.000000004 16 1 0.000000089 0.000000074 0.000000156 17 8 -0.000018778 0.000006475 -0.000004444 18 16 0.000013087 -0.000011501 0.000020042 19 8 -0.000007093 -0.000000078 -0.000008342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020042 RMS 0.000006588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021133 RMS 0.000006339 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 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05385 0.00132 0.01054 0.01061 0.01190 Eigenvalues --- 0.01691 0.01839 0.01936 0.01973 0.02056 Eigenvalues --- 0.02481 0.02855 0.03836 0.04417 0.04523 Eigenvalues --- 0.05353 0.06622 0.07925 0.08530 0.08555 Eigenvalues --- 0.08679 0.10185 0.10508 0.10700 0.10813 Eigenvalues --- 0.10948 0.13690 0.14157 0.14891 0.15433 Eigenvalues --- 0.17868 0.19600 0.26017 0.26352 0.26855 Eigenvalues --- 0.26932 0.27242 0.27940 0.27948 0.28092 Eigenvalues --- 0.32359 0.37028 0.37972 0.39104 0.45818 Eigenvalues --- 0.49492 0.57327 0.60237 0.70540 0.75518 Eigenvalues --- 0.76960 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 R18 1 0.78924 0.19914 -0.19359 -0.17526 -0.17154 D11 D37 D30 R2 R11 1 0.16538 0.15427 -0.13730 0.13207 -0.11919 RFO step: Lambda0=6.899114266D-11 Lambda=-6.26364037D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114569 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62395 -0.00002 0.00000 -0.00002 -0.00002 2.62393 R2 2.66840 0.00001 0.00000 0.00003 0.00003 2.66844 R3 2.05119 0.00000 0.00000 -0.00001 -0.00001 2.05118 R4 2.81290 0.00000 0.00000 0.00001 0.00001 2.81291 R5 2.06272 0.00000 0.00000 -0.00001 -0.00001 2.06271 R6 3.67303 0.00000 0.00000 0.00002 0.00002 3.67305 R7 2.81185 -0.00001 0.00000 0.00000 0.00000 2.81185 R8 2.53200 0.00000 0.00000 -0.00001 -0.00001 2.53199 R9 2.79272 -0.00001 0.00000 -0.00002 -0.00002 2.79270 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62302 -0.00001 0.00000 -0.00003 -0.00003 2.62299 R12 2.06304 0.00000 0.00000 -0.00001 -0.00001 2.06304 R13 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 R15 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.78076 -0.00001 0.00000 -0.00004 -0.00004 2.78072 R19 2.70171 0.00000 0.00000 -0.00001 -0.00001 2.70170 A1 2.06057 -0.00001 0.00000 -0.00004 -0.00004 2.06053 A2 2.11446 0.00000 0.00000 0.00003 0.00003 2.11449 A3 2.09724 0.00001 0.00000 0.00001 0.00001 2.09725 A4 2.08785 0.00000 0.00000 -0.00018 -0.00018 2.08767 A5 2.11546 0.00001 0.00000 0.00011 0.00011 2.11557 A6 1.70029 -0.00002 0.00000 -0.00004 -0.00004 1.70025 A7 2.04566 -0.00001 0.00000 0.00004 0.00004 2.04570 A8 1.58637 0.00002 0.00000 0.00039 0.00039 1.58676 A9 1.66715 0.00000 0.00000 -0.00024 -0.00024 1.66691 A10 2.01240 0.00000 0.00000 -0.00002 -0.00002 2.01237 A11 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A12 2.16489 0.00000 0.00000 0.00002 0.00002 2.16491 A13 2.01076 0.00000 0.00000 -0.00003 -0.00003 2.01072 A14 2.15255 0.00000 0.00000 -0.00002 -0.00002 2.15253 A15 2.11987 0.00000 0.00000 0.00005 0.00005 2.11992 A16 2.09832 0.00000 0.00000 0.00009 0.00009 2.09841 A17 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 A18 2.09269 0.00000 0.00000 -0.00001 -0.00001 2.09268 A19 2.09099 0.00000 0.00000 0.00003 0.00003 2.09102 A20 2.08283 0.00000 0.00000 -0.00002 -0.00002 2.08281 A21 2.10143 0.00000 0.00000 -0.00001 -0.00001 2.10141 A22 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A23 2.15854 0.00000 0.00000 0.00000 0.00000 2.15853 A24 1.97067 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15578 0.00000 0.00000 -0.00001 -0.00001 2.15578 A26 2.15453 0.00000 0.00000 0.00001 0.00001 2.15454 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.08079 -0.00002 0.00000 0.00003 0.00003 2.08081 A29 2.24487 0.00000 0.00000 0.00001 0.00001 2.24488 D1 0.51161 0.00000 0.00000 0.00028 0.00028 0.51189 D2 -2.91575 0.00000 0.00000 0.00016 0.00016 -2.91559 D3 -1.15143 0.00000 0.00000 -0.00012 -0.00012 -1.15155 D4 -2.78802 0.00000 0.00000 0.00026 0.00026 -2.78776 D5 0.06780 0.00000 0.00000 0.00015 0.00015 0.06795 D6 1.83212 -0.00001 0.00000 -0.00014 -0.00014 1.83199 D7 -0.00420 0.00000 0.00000 0.00020 0.00020 -0.00400 D8 3.00288 0.00000 0.00000 0.00017 0.00017 3.00304 D9 -2.98937 0.00000 0.00000 0.00022 0.00022 -2.98915 D10 0.01770 0.00000 0.00000 0.00019 0.00019 0.01789 D11 -0.53375 0.00000 0.00000 -0.00117 -0.00117 -0.53492 D12 2.59091 0.00000 0.00000 -0.00156 -0.00156 2.58935 D13 2.88238 -0.00001 0.00000 -0.00107 -0.00107 2.88131 D14 -0.27615 0.00000 0.00000 -0.00146 -0.00146 -0.27761 D15 1.19513 -0.00002 0.00000 -0.00100 -0.00100 1.19413 D16 -1.96340 -0.00002 0.00000 -0.00140 -0.00140 -1.96480 D17 0.89822 -0.00001 0.00000 -0.00010 -0.00010 0.89812 D18 -1.19685 -0.00001 0.00000 0.00002 0.00002 -1.19683 D19 3.03652 -0.00001 0.00000 -0.00005 -0.00005 3.03648 D20 0.07199 0.00000 0.00000 0.00146 0.00146 0.07345 D21 -3.07479 0.00000 0.00000 0.00165 0.00165 -3.07314 D22 -3.05202 0.00000 0.00000 0.00187 0.00187 -3.05015 D23 0.08438 0.00000 0.00000 0.00206 0.00206 0.08644 D24 -3.11163 0.00000 0.00000 0.00033 0.00033 -3.11130 D25 0.02685 0.00000 0.00000 0.00032 0.00032 0.02717 D26 0.01148 0.00000 0.00000 -0.00010 -0.00010 0.01138 D27 -3.13322 0.00000 0.00000 -0.00011 -0.00011 -3.13332 D28 0.41346 0.00000 0.00000 -0.00103 -0.00103 0.41244 D29 -3.09085 0.00000 0.00000 -0.00081 -0.00081 -3.09166 D30 -2.72305 0.00000 0.00000 -0.00121 -0.00121 -2.72426 D31 0.05583 0.00000 0.00000 -0.00100 -0.00100 0.05483 D32 -3.12883 0.00000 0.00000 0.00001 0.00001 -3.12883 D33 -0.00053 0.00000 0.00000 0.00001 0.00001 -0.00052 D34 0.00725 0.00000 0.00000 0.00021 0.00021 0.00747 D35 3.13556 0.00000 0.00000 0.00021 0.00021 3.13577 D36 -0.46929 0.00000 0.00000 0.00014 0.00014 -0.46915 D37 2.80827 0.00000 0.00000 0.00018 0.00018 2.80845 D38 3.04738 0.00000 0.00000 -0.00008 -0.00008 3.04730 D39 0.04175 0.00000 0.00000 -0.00004 -0.00004 0.04171 D40 -1.85563 -0.00002 0.00000 -0.00013 -0.00013 -1.85576 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004070 0.001800 NO RMS Displacement 0.001146 0.001200 YES Predicted change in Energy=-3.128365D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796595 -1.271208 -0.003279 2 6 0 -1.022356 -1.178673 -1.152189 3 6 0 -0.163701 0.018260 -1.366139 4 6 0 -0.676959 1.283138 -0.773947 5 6 0 -1.914345 1.148412 0.022741 6 6 0 -2.250859 -0.072963 0.589856 7 1 0 -2.168897 -2.228627 0.347322 8 1 0 -0.818769 -2.055722 -1.769272 9 1 0 -2.336127 2.070729 0.426808 10 1 0 -2.965796 -0.121406 1.413814 11 6 0 -0.072961 2.470137 -0.933819 12 1 0 -0.437816 3.386417 -0.495448 13 1 0 0.833557 2.608490 -1.503006 14 6 0 0.994090 -0.082022 -2.033009 15 1 0 1.665772 0.750239 -2.191514 16 1 0 1.354281 -1.004602 -2.465798 17 8 0 -2.391870 -0.443384 -2.319123 18 16 0 -3.144833 0.743649 -1.884042 19 8 0 -4.497322 0.824728 -1.427773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388525 0.000000 3 C 2.487259 1.488527 0.000000 4 C 2.893474 2.514534 1.487966 0.000000 5 C 2.422623 2.755256 2.504195 1.477832 0.000000 6 C 1.412075 2.401362 2.861899 2.485182 1.388026 7 H 1.085440 2.159974 3.464860 3.976884 3.402137 8 H 2.165719 1.091537 2.212020 3.486942 3.831198 9 H 3.412420 3.844195 3.485215 2.194299 1.091713 10 H 2.167309 3.388089 3.949606 3.463786 2.157098 11 C 4.223089 3.776620 2.491353 1.341395 2.460216 12 H 4.876677 4.648983 3.489660 2.135072 2.730810 13 H 4.921273 4.232031 2.778947 2.137696 3.465645 14 C 3.649916 2.458565 1.339870 2.498260 3.768166 15 H 4.567560 3.467987 2.136354 2.789600 4.228323 16 H 4.007879 2.721079 2.135360 3.496005 4.638126 17 O 2.530371 1.943696 2.466989 2.882597 2.871615 18 S 3.068332 2.955646 3.111521 2.759305 2.305159 19 O 3.703520 4.020566 4.408454 3.902922 2.980023 6 7 8 9 10 6 C 0.000000 7 H 2.170813 0.000000 8 H 3.398191 2.516487 0.000000 9 H 2.151574 4.303341 4.914544 0.000000 10 H 1.091966 2.492556 4.299226 2.485180 0.000000 11 C 3.678612 5.302136 4.662362 2.670721 4.538279 12 H 4.053679 5.935959 5.602199 2.487001 4.726604 13 H 4.591718 5.986329 4.955397 3.749701 5.513189 14 C 4.172433 4.503151 2.692862 4.666409 5.250032 15 H 4.873775 5.479417 3.771558 4.961300 5.933767 16 H 4.816846 4.671687 2.512399 5.607489 5.873201 17 O 2.935857 3.216634 2.318753 3.723440 3.790498 18 S 2.754309 3.842637 3.641459 2.784811 3.414122 19 O 3.150123 4.230308 4.684589 3.108497 3.363831 11 12 13 14 15 11 C 0.000000 12 H 1.079285 0.000000 13 H 1.079300 1.799092 0.000000 14 C 2.976631 4.055184 2.746913 0.000000 15 H 2.750098 3.775071 2.149355 1.081175 0.000000 16 H 4.056820 5.135653 3.775256 1.080832 1.803254 17 O 3.973036 4.670277 4.514793 3.417187 4.231487 18 S 3.649669 4.029932 4.410261 4.223104 4.820426 19 O 4.746192 4.889894 5.621898 5.598581 6.210683 16 17 18 19 16 H 0.000000 17 O 3.790795 0.000000 18 S 4.861774 1.471494 0.000000 19 O 6.218135 2.614487 1.429679 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 -0.121288 -1.599189 1.185509 2 6 0 0.679894 -1.554037 0.052341 3 6 0 1.560080 -0.376277 -0.179755 4 6 0 1.051629 0.913767 0.359973 5 6 0 -0.205194 0.821386 1.131885 6 6 0 -0.571733 -0.376503 1.729654 7 1 0 -0.514969 -2.539751 1.557717 8 1 0 0.884857 -2.453111 -0.531706 9 1 0 -0.622828 1.761804 1.496624 10 1 0 -1.305682 -0.388823 2.538082 11 6 0 1.675887 2.086769 0.176374 12 1 0 1.314300 3.021487 0.576893 13 1 0 2.596882 2.194541 -0.375933 14 6 0 2.731069 -0.513520 -0.816308 15 1 0 3.417915 0.304090 -0.985707 16 1 0 3.087778 -1.454292 -1.211155 17 8 0 -0.652373 -0.838190 -1.168552 18 16 0 -1.398008 0.372245 -0.788851 19 8 0 -2.759151 0.486161 -0.366602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588305 0.9422616 0.8590049 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7636565506 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000432 -0.000022 -0.000167 Ang= -0.05 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) = 0.644061733448E-02 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002507 -0.000001625 -0.000004929 2 6 0.000000152 -0.000001577 0.000007829 3 6 0.000001699 0.000000690 0.000001968 4 6 -0.000002535 -0.000000308 -0.000000537 5 6 0.000003981 -0.000002113 0.000002477 6 6 0.000000656 0.000006572 -0.000002205 7 1 -0.000000121 0.000000040 -0.000000194 8 1 -0.000000886 0.000000427 -0.000001145 9 1 -0.000001789 -0.000000847 -0.000002993 10 1 -0.000000974 -0.000000019 -0.000000779 11 6 0.000001309 0.000000099 0.000001484 12 1 -0.000000028 -0.000000070 -0.000000084 13 1 0.000000016 -0.000000010 0.000000181 14 6 -0.000000856 0.000000363 -0.000001968 15 1 -0.000000077 0.000000009 -0.000000125 16 1 0.000000048 0.000000012 0.000000135 17 8 -0.000005037 0.000003114 -0.000003788 18 16 0.000003703 -0.000004961 0.000006782 19 8 -0.000001768 0.000000206 -0.000002112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007829 RMS 0.000002488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009323 RMS 0.000002146 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 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05344 0.00212 0.01010 0.01066 0.01200 Eigenvalues --- 0.01687 0.01836 0.01935 0.01972 0.02055 Eigenvalues --- 0.02490 0.02861 0.03823 0.04417 0.04523 Eigenvalues --- 0.05397 0.06626 0.07924 0.08530 0.08558 Eigenvalues --- 0.08688 0.10183 0.10508 0.10700 0.10813 Eigenvalues --- 0.10949 0.13692 0.14200 0.14891 0.15440 Eigenvalues --- 0.17871 0.19732 0.26017 0.26354 0.26855 Eigenvalues --- 0.26932 0.27241 0.27940 0.27948 0.28093 Eigenvalues --- 0.32390 0.37026 0.37987 0.39103 0.45817 Eigenvalues --- 0.49495 0.57329 0.60265 0.70515 0.75518 Eigenvalues --- 0.76959 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 R18 1 0.79204 0.19842 -0.19374 -0.17292 -0.17136 D11 D37 D30 R2 R11 1 0.16231 0.15319 -0.13526 0.13182 -0.11888 RFO step: Lambda0=1.305851018D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029307 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62393 -0.00001 0.00000 0.00000 0.00000 2.62393 R2 2.66844 0.00000 0.00000 -0.00001 -0.00001 2.66843 R3 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R4 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R5 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R6 3.67305 0.00000 0.00000 0.00002 0.00002 3.67307 R7 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R8 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R9 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62299 0.00000 0.00000 0.00001 0.00001 2.62300 R12 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R15 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.78072 0.00000 0.00000 0.00001 0.00001 2.78073 R19 2.70170 0.00000 0.00000 0.00001 0.00001 2.70171 A1 2.06053 0.00000 0.00000 0.00000 0.00000 2.06052 A2 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A3 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A4 2.08767 0.00000 0.00000 0.00003 0.00003 2.08771 A5 2.11557 0.00000 0.00000 -0.00001 -0.00001 2.11557 A6 1.70025 -0.00001 0.00000 -0.00001 -0.00001 1.70024 A7 2.04570 0.00000 0.00000 -0.00001 -0.00001 2.04569 A8 1.58676 0.00000 0.00000 -0.00004 -0.00004 1.58672 A9 1.66691 0.00000 0.00000 -0.00001 -0.00001 1.66690 A10 2.01237 0.00000 0.00000 0.00000 0.00000 2.01237 A11 2.10576 0.00000 0.00000 0.00000 0.00000 2.10577 A12 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A13 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A14 2.15253 0.00000 0.00000 0.00001 0.00001 2.15254 A15 2.11992 0.00000 0.00000 -0.00001 -0.00001 2.11991 A16 2.09841 0.00000 0.00000 -0.00003 -0.00003 2.09838 A17 2.03309 0.00000 0.00000 0.00001 0.00001 2.03310 A18 2.09268 0.00000 0.00000 0.00001 0.00001 2.09269 A19 2.09102 0.00000 0.00000 -0.00001 -0.00001 2.09101 A20 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A21 2.10141 0.00000 0.00000 0.00000 0.00000 2.10142 A22 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A23 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A26 2.15454 0.00000 0.00000 0.00000 0.00000 2.15453 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.08081 -0.00001 0.00000 -0.00006 -0.00006 2.08075 A29 2.24488 0.00000 0.00000 -0.00002 -0.00002 2.24486 D1 0.51189 0.00000 0.00000 0.00000 0.00000 0.51189 D2 -2.91559 0.00000 0.00000 0.00007 0.00007 -2.91552 D3 -1.15155 0.00000 0.00000 0.00004 0.00004 -1.15151 D4 -2.78776 0.00000 0.00000 -0.00001 -0.00001 -2.78777 D5 0.06795 0.00000 0.00000 0.00005 0.00005 0.06800 D6 1.83199 0.00000 0.00000 0.00003 0.00003 1.83202 D7 -0.00400 0.00000 0.00000 -0.00006 -0.00006 -0.00405 D8 3.00304 0.00000 0.00000 -0.00009 -0.00009 3.00295 D9 -2.98915 0.00000 0.00000 -0.00005 -0.00005 -2.98920 D10 0.01789 0.00000 0.00000 -0.00008 -0.00008 0.01781 D11 -0.53492 0.00000 0.00000 0.00023 0.00023 -0.53468 D12 2.58935 0.00000 0.00000 0.00033 0.00033 2.58968 D13 2.88131 0.00000 0.00000 0.00017 0.00017 2.88148 D14 -0.27761 0.00000 0.00000 0.00027 0.00027 -0.27734 D15 1.19413 0.00000 0.00000 0.00020 0.00020 1.19433 D16 -1.96480 0.00000 0.00000 0.00030 0.00030 -1.96449 D17 0.89812 0.00000 0.00000 -0.00002 -0.00002 0.89811 D18 -1.19683 0.00000 0.00000 -0.00004 -0.00004 -1.19687 D19 3.03648 0.00000 0.00000 -0.00003 -0.00003 3.03645 D20 0.07345 0.00000 0.00000 -0.00038 -0.00038 0.07308 D21 -3.07314 0.00000 0.00000 -0.00044 -0.00044 -3.07358 D22 -3.05015 0.00000 0.00000 -0.00048 -0.00048 -3.05063 D23 0.08644 0.00000 0.00000 -0.00055 -0.00055 0.08590 D24 -3.11130 0.00000 0.00000 -0.00009 -0.00009 -3.11139 D25 0.02717 0.00000 0.00000 -0.00009 -0.00009 0.02708 D26 0.01138 0.00000 0.00000 0.00002 0.00002 0.01141 D27 -3.13332 0.00000 0.00000 0.00002 0.00002 -3.13330 D28 0.41244 0.00000 0.00000 0.00032 0.00032 0.41276 D29 -3.09166 0.00000 0.00000 0.00027 0.00027 -3.09139 D30 -2.72426 0.00000 0.00000 0.00039 0.00039 -2.72387 D31 0.05483 0.00000 0.00000 0.00034 0.00034 0.05516 D32 -3.12883 0.00000 0.00000 0.00001 0.00001 -3.12882 D33 -0.00052 0.00000 0.00000 0.00001 0.00001 -0.00051 D34 0.00747 0.00000 0.00000 -0.00006 -0.00006 0.00740 D35 3.13577 0.00000 0.00000 -0.00006 -0.00006 3.13571 D36 -0.46915 0.00000 0.00000 -0.00010 -0.00010 -0.46924 D37 2.80845 0.00000 0.00000 -0.00007 -0.00007 2.80839 D38 3.04730 0.00000 0.00000 -0.00005 -0.00005 3.04725 D39 0.04171 0.00000 0.00000 -0.00001 -0.00001 0.04170 D40 -1.85576 -0.00001 0.00000 -0.00008 -0.00008 -1.85583 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001010 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-2.891501D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,17) 1.9437 -DE/DX = 0.0 ! ! R7 R(3,4) 1.488 -DE/DX = 0.0 ! ! R8 R(3,14) 1.3399 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4778 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0917 -DE/DX = 0.0 ! ! R13 R(6,10) 1.092 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0793 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0793 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0812 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0808 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0594 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.1513 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1635 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6148 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.2135 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.4173 -DE/DX = 0.0 ! ! A7 A(3,2,8) 117.2098 -DE/DX = 0.0 ! ! A8 A(3,2,17) 90.9146 -DE/DX = 0.0 ! ! A9 A(8,2,17) 95.507 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.3005 -DE/DX = 0.0 ! ! A11 A(2,3,14) 120.6514 -DE/DX = 0.0 ! ! A12 A(4,3,14) 124.04 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.206 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3311 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4623 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2301 -DE/DX = 0.0 ! ! A17 A(4,5,9) 116.4873 -DE/DX = 0.0 ! ! A18 A(6,5,9) 119.9016 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.8066 -DE/DX = 0.0 ! ! A20 A(1,6,10) 119.336 -DE/DX = 0.0 ! ! A21 A(5,6,10) 120.4021 -DE/DX = 0.0 ! ! A22 A(4,11,12) 123.41 -DE/DX = 0.0 ! ! A23 A(4,11,13) 123.6748 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.9114 -DE/DX = 0.0 ! ! A25 A(3,14,15) 123.5168 -DE/DX = 0.0 ! ! A26 A(3,14,16) 123.4458 -DE/DX = 0.0 ! ! A27 A(15,14,16) 113.0372 -DE/DX = 0.0 ! ! A28 A(2,17,18) 119.2218 -DE/DX = 0.0 ! ! A29 A(17,18,19) 128.6221 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 29.3294 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.0509 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -65.979 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -159.7266 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 3.8931 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) 104.965 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.229 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 172.0618 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -171.2658 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 1.025 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -30.6485 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) 148.3587 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 165.0872 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) -15.9056 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) 68.4183 -DE/DX = 0.0 ! ! D16 D(17,2,3,14) -112.5745 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) 51.4585 -DE/DX = 0.0 ! ! D18 D(3,2,17,18) -68.5731 -DE/DX = 0.0 ! ! D19 D(8,2,17,18) 173.9773 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 4.2084 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -176.0779 -DE/DX = 0.0 ! ! D22 D(14,3,4,5) -174.7609 -DE/DX = 0.0 ! ! D23 D(14,3,4,11) 4.9528 -DE/DX = 0.0 ! ! D24 D(2,3,14,15) -178.2645 -DE/DX = 0.0 ! ! D25 D(2,3,14,16) 1.5569 -DE/DX = 0.0 ! ! D26 D(4,3,14,15) 0.6523 -DE/DX = 0.0 ! ! D27 D(4,3,14,16) -179.5263 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 23.6309 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) -177.1392 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) -156.0886 -DE/DX = 0.0 ! ! D31 D(11,4,5,9) 3.1413 -DE/DX = 0.0 ! ! D32 D(3,4,11,12) -179.2685 -DE/DX = 0.0 ! ! D33 D(3,4,11,13) -0.0299 -DE/DX = 0.0 ! ! D34 D(5,4,11,12) 0.4278 -DE/DX = 0.0 ! ! D35 D(5,4,11,13) 179.6664 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -26.8801 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) 160.9125 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) 174.5974 -DE/DX = 0.0 ! ! D39 D(9,5,6,10) 2.39 -DE/DX = 0.0 ! ! D40 D(2,17,18,19) -106.3271 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796595 -1.271208 -0.003279 2 6 0 -1.022356 -1.178673 -1.152189 3 6 0 -0.163701 0.018260 -1.366139 4 6 0 -0.676959 1.283138 -0.773947 5 6 0 -1.914345 1.148412 0.022741 6 6 0 -2.250859 -0.072963 0.589856 7 1 0 -2.168897 -2.228627 0.347322 8 1 0 -0.818769 -2.055722 -1.769272 9 1 0 -2.336127 2.070729 0.426808 10 1 0 -2.965796 -0.121406 1.413814 11 6 0 -0.072961 2.470137 -0.933819 12 1 0 -0.437816 3.386417 -0.495448 13 1 0 0.833557 2.608490 -1.503006 14 6 0 0.994090 -0.082022 -2.033009 15 1 0 1.665772 0.750239 -2.191514 16 1 0 1.354281 -1.004602 -2.465798 17 8 0 -2.391870 -0.443384 -2.319123 18 16 0 -3.144833 0.743649 -1.884042 19 8 0 -4.497322 0.824728 -1.427773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388525 0.000000 3 C 2.487259 1.488527 0.000000 4 C 2.893474 2.514534 1.487966 0.000000 5 C 2.422623 2.755256 2.504195 1.477832 0.000000 6 C 1.412075 2.401362 2.861899 2.485182 1.388026 7 H 1.085440 2.159974 3.464860 3.976884 3.402137 8 H 2.165719 1.091537 2.212020 3.486942 3.831198 9 H 3.412420 3.844195 3.485215 2.194299 1.091713 10 H 2.167309 3.388089 3.949606 3.463786 2.157098 11 C 4.223089 3.776620 2.491353 1.341395 2.460216 12 H 4.876677 4.648983 3.489660 2.135072 2.730810 13 H 4.921273 4.232031 2.778947 2.137696 3.465645 14 C 3.649916 2.458565 1.339870 2.498260 3.768166 15 H 4.567560 3.467987 2.136354 2.789600 4.228323 16 H 4.007879 2.721079 2.135360 3.496005 4.638126 17 O 2.530371 1.943696 2.466989 2.882597 2.871615 18 S 3.068332 2.955646 3.111521 2.759305 2.305159 19 O 3.703520 4.020566 4.408454 3.902922 2.980023 6 7 8 9 10 6 C 0.000000 7 H 2.170813 0.000000 8 H 3.398191 2.516487 0.000000 9 H 2.151574 4.303341 4.914544 0.000000 10 H 1.091966 2.492556 4.299226 2.485180 0.000000 11 C 3.678612 5.302136 4.662362 2.670721 4.538279 12 H 4.053679 5.935959 5.602199 2.487001 4.726604 13 H 4.591718 5.986329 4.955397 3.749701 5.513189 14 C 4.172433 4.503151 2.692862 4.666409 5.250032 15 H 4.873775 5.479417 3.771558 4.961300 5.933767 16 H 4.816846 4.671687 2.512399 5.607489 5.873201 17 O 2.935857 3.216634 2.318753 3.723440 3.790498 18 S 2.754309 3.842637 3.641459 2.784811 3.414122 19 O 3.150123 4.230308 4.684589 3.108497 3.363831 11 12 13 14 15 11 C 0.000000 12 H 1.079285 0.000000 13 H 1.079300 1.799092 0.000000 14 C 2.976631 4.055184 2.746913 0.000000 15 H 2.750098 3.775071 2.149355 1.081175 0.000000 16 H 4.056820 5.135653 3.775256 1.080832 1.803254 17 O 3.973036 4.670277 4.514793 3.417187 4.231487 18 S 3.649669 4.029932 4.410261 4.223104 4.820426 19 O 4.746192 4.889894 5.621898 5.598581 6.210683 16 17 18 19 16 H 0.000000 17 O 3.790795 0.000000 18 S 4.861774 1.471494 0.000000 19 O 6.218135 2.614487 1.429679 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 -0.121288 -1.599189 1.185509 2 6 0 0.679894 -1.554037 0.052341 3 6 0 1.560080 -0.376277 -0.179755 4 6 0 1.051629 0.913767 0.359973 5 6 0 -0.205194 0.821386 1.131885 6 6 0 -0.571733 -0.376503 1.729654 7 1 0 -0.514969 -2.539751 1.557717 8 1 0 0.884857 -2.453111 -0.531706 9 1 0 -0.622828 1.761804 1.496624 10 1 0 -1.305682 -0.388823 2.538082 11 6 0 1.675887 2.086769 0.176374 12 1 0 1.314300 3.021487 0.576893 13 1 0 2.596882 2.194541 -0.375933 14 6 0 2.731069 -0.513520 -0.816308 15 1 0 3.417915 0.304090 -0.985707 16 1 0 3.087778 -1.454292 -1.211155 17 8 0 -0.652373 -0.838190 -1.168552 18 16 0 -1.398008 0.372245 -0.788851 19 8 0 -2.759151 0.486161 -0.366602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588305 0.9422616 0.8590049 ********************************************************************** 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 -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43759 -0.42663 Alpha occ. eigenvalues -- -0.40588 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02437 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99498 1 1 C 1S 0.10119 -0.27314 -0.14404 0.35315 0.16286 2 1PX -0.00171 -0.03621 -0.02180 -0.02675 0.07561 3 1PY 0.04798 -0.09258 -0.04756 0.08847 -0.04912 4 1PZ -0.02353 0.05756 0.00837 0.00741 -0.09756 5 2 C 1S 0.08923 -0.31021 -0.14160 0.10938 0.37106 6 1PX -0.02673 0.01370 -0.03191 -0.12448 0.05113 7 1PY 0.03926 -0.09043 -0.02803 -0.04175 0.01023 8 1PZ 0.01723 -0.04573 -0.04843 0.11695 -0.00384 9 3 C 1S 0.07716 -0.33123 -0.20278 -0.31855 0.28880 10 1PX -0.03658 0.05968 -0.00519 -0.13757 0.07037 11 1PY 0.00482 -0.00397 -0.01201 -0.09004 -0.19269 12 1PZ 0.01453 -0.03318 -0.02214 0.06768 -0.07202 13 4 C 1S 0.09588 -0.31217 -0.20570 -0.29257 -0.33515 14 1PX -0.03571 0.02281 -0.00694 -0.14011 0.05906 15 1PY -0.02633 0.06634 0.01800 -0.06313 -0.17926 16 1PZ 0.00353 -0.00077 -0.00964 0.08623 -0.06571 17 5 C 1S 0.14399 -0.26341 -0.17424 0.14104 -0.34809 18 1PX -0.01456 -0.06249 -0.03114 -0.09304 -0.05649 19 1PY -0.04759 0.08560 0.03550 -0.13508 -0.03348 20 1PZ -0.03498 0.02218 -0.00338 0.08526 0.01380 21 6 C 1S 0.13043 -0.26547 -0.16748 0.38709 -0.13411 22 1PX 0.01133 -0.06619 -0.03451 0.02425 -0.00239 23 1PY 0.01381 0.00090 -0.01111 -0.04452 -0.13033 24 1PZ -0.05632 0.08341 0.03587 -0.05447 0.00739 25 7 H 1S 0.02615 -0.07595 -0.04270 0.13015 0.06583 26 8 H 1S 0.02157 -0.09746 -0.04474 0.02228 0.17205 27 9 H 1S 0.04677 -0.07389 -0.06398 0.03667 -0.16197 28 10 H 1S 0.03842 -0.07348 -0.05425 0.14774 -0.05684 29 11 C 1S 0.02724 -0.13589 -0.11832 -0.31359 -0.33669 30 1PX -0.01405 0.03613 0.02338 0.02106 0.08531 31 1PY -0.01845 0.07562 0.05403 0.10387 0.07292 32 1PZ 0.00298 -0.00848 -0.00911 0.00721 -0.03918 33 12 H 1S 0.00968 -0.04319 -0.04042 -0.10478 -0.14793 34 13 H 1S 0.00721 -0.04805 -0.04421 -0.14005 -0.10424 35 14 C 1S 0.01831 -0.14986 -0.12293 -0.34717 0.30612 36 1PX -0.01550 0.07824 0.04870 0.08865 -0.09073 37 1PY 0.00215 -0.00969 -0.00982 -0.04353 -0.04507 38 1PZ 0.00750 -0.04282 -0.03231 -0.05183 0.03910 39 15 H 1S 0.00557 -0.05135 -0.04643 -0.15120 0.08969 40 16 H 1S 0.00530 -0.04993 -0.04146 -0.11960 0.14043 41 17 O 1S 0.38056 -0.21642 0.61727 -0.07579 0.03557 42 1PX -0.12132 -0.03937 -0.10598 0.01916 0.03749 43 1PY 0.16575 -0.03561 0.17021 -0.03689 -0.03339 44 1PZ 0.08659 -0.05818 0.03304 0.02402 0.02380 45 18 S 1S 0.60943 0.10613 0.10005 -0.04457 -0.02018 46 1PX -0.12717 -0.26907 0.26941 0.00178 -0.05261 47 1PY -0.16401 0.07766 -0.24154 0.01683 -0.02018 48 1PZ 0.06213 0.02625 -0.14691 0.04497 -0.02513 49 1D 0 -0.04556 -0.01298 -0.01206 0.00824 -0.00665 50 1D+1 -0.04298 -0.02580 0.00204 0.00744 -0.00662 51 1D-1 0.02215 -0.00054 0.02335 -0.00652 -0.00421 52 1D+2 0.03781 0.04198 -0.05624 -0.00152 0.00712 53 1D-2 -0.05139 0.00480 -0.04214 0.00733 -0.00320 54 19 O 1S 0.46275 0.40685 -0.38585 -0.02774 0.07629 55 1PX 0.25083 0.14053 -0.09901 -0.01002 0.00909 56 1PY -0.04844 -0.00704 -0.02097 0.00248 -0.00683 57 1PZ -0.07114 -0.05442 0.01866 0.01520 -0.01370 6 7 8 9 10 O O O O O Eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74983 -0.71956 1 1 C 1S -0.25400 0.31616 -0.10320 0.12719 -0.23287 2 1PX -0.10200 -0.13682 0.08781 0.03483 0.00722 3 1PY 0.12105 0.02031 -0.09780 -0.09382 0.15078 4 1PZ 0.15142 0.15803 -0.14991 -0.04467 0.01544 5 2 C 1S -0.33721 -0.19080 0.25699 0.01062 0.12450 6 1PX 0.09978 -0.10035 0.00882 -0.02733 0.19029 7 1PY 0.07616 -0.08594 -0.18243 -0.07821 0.11427 8 1PZ -0.08849 0.09584 -0.09874 0.12709 -0.14073 9 3 C 1S 0.11432 -0.15252 -0.23520 -0.09449 0.19070 10 1PX 0.19112 0.21737 0.07350 0.05183 -0.08650 11 1PY 0.01455 0.05186 -0.27492 -0.00485 -0.16362 12 1PZ -0.09945 -0.09082 -0.11069 -0.01138 -0.00714 13 4 C 1S -0.13668 -0.13256 -0.22259 -0.01158 -0.20530 14 1PX -0.08542 0.19019 -0.12511 -0.08296 0.15200 15 1PY -0.14360 0.18831 0.25547 0.04218 -0.01510 16 1PZ 0.03765 -0.06497 0.12052 0.01202 -0.10748 17 5 C 1S 0.27439 -0.24974 0.27640 0.03127 -0.13710 18 1PX -0.11082 -0.08291 -0.11752 -0.00703 -0.19284 19 1PY -0.09742 -0.06293 0.14259 0.07568 -0.14526 20 1PZ 0.10493 0.08878 0.10149 -0.12670 0.12190 21 6 C 1S 0.29104 0.27478 -0.05392 -0.15729 0.20193 22 1PX -0.03890 -0.05559 -0.02954 0.02268 -0.10864 23 1PY 0.18125 -0.22792 0.22440 -0.04578 0.08962 24 1PZ 0.02162 0.06779 -0.00044 -0.07959 0.08444 25 7 H 1S -0.12286 0.19090 -0.04571 0.08856 -0.18386 26 8 H 1S -0.14889 -0.08232 0.24117 -0.00358 0.06488 27 9 H 1S 0.11842 -0.10621 0.24489 0.03029 -0.06847 28 10 H 1S 0.15104 0.17470 -0.01379 -0.11609 0.17400 29 11 C 1S -0.31824 0.32235 0.18887 -0.03282 0.23913 30 1PX 0.02456 0.07422 -0.01271 -0.03138 0.14360 31 1PY 0.02427 0.04532 0.17894 0.01053 0.16600 32 1PZ -0.00797 -0.03195 0.03874 0.00530 -0.06510 33 12 H 1S -0.14101 0.15070 0.19035 -0.00354 0.15956 34 13 H 1S -0.12578 0.20264 0.08857 -0.02817 0.20767 35 14 C 1S 0.36804 0.26025 0.17630 0.10778 -0.22132 36 1PX -0.01916 0.08249 0.11025 0.07726 -0.20032 37 1PY 0.00186 0.04000 -0.12427 -0.01262 -0.03579 38 1PZ 0.01033 -0.03100 -0.08886 -0.03643 0.08841 39 15 H 1S 0.15701 0.17642 0.08390 0.07624 -0.19597 40 16 H 1S 0.16220 0.12231 0.18649 0.08056 -0.14872 41 17 O 1S -0.03823 0.04949 0.10112 -0.46681 -0.17061 42 1PX -0.03852 -0.07467 0.06049 -0.15654 -0.00898 43 1PY 0.04801 0.00620 -0.09046 0.24140 0.09267 44 1PZ -0.03250 -0.03576 0.01848 0.06534 0.03342 45 18 S 1S 0.03618 -0.02963 -0.05054 0.48303 0.18343 46 1PX 0.03570 -0.03716 -0.00156 0.07595 0.00604 47 1PY 0.00523 -0.05081 0.02049 0.04411 0.00632 48 1PZ 0.02390 -0.05019 0.04850 0.00854 -0.00188 49 1D 0 0.00806 -0.00297 0.00463 0.00743 0.00292 50 1D+1 0.00346 -0.00692 0.00344 0.00859 -0.00190 51 1D-1 0.00463 0.00405 -0.00196 0.00153 -0.00405 52 1D+2 -0.00693 -0.00902 -0.00030 -0.01230 0.00127 53 1D-2 0.00057 -0.00460 0.00454 0.00296 -0.00176 54 19 O 1S -0.07644 0.00482 0.03300 -0.46372 -0.18798 55 1PX 0.00414 -0.01110 -0.01152 0.22391 0.10927 56 1PY 0.00239 -0.01337 0.00989 -0.00800 -0.01129 57 1PZ 0.01257 -0.01125 0.02396 -0.05708 -0.02906 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 1 1 C 1S -0.05227 -0.06465 0.17643 0.04293 0.02840 2 1PX 0.12410 0.04546 0.05931 -0.27178 0.00263 3 1PY 0.30022 -0.15673 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0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.628672 Mulliken charges: 1 1 C -0.353770 2 C 0.122873 3 C -0.008090 4 C 0.099444 5 C -0.349692 6 C 0.003165 7 H 0.172581 8 H 0.145134 9 H 0.171409 10 H 0.146558 11 C -0.400796 12 H 0.161327 13 H 0.161897 14 C -0.327589 15 H 0.160332 16 H 0.158191 17 O -0.624156 18 S 1.189853 19 O -0.628672 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181189 2 C 0.268007 3 C -0.008090 4 C 0.099444 5 C -0.178282 6 C 0.149723 11 C -0.077572 14 C -0.009065 17 O -0.624156 18 S 1.189853 19 O -0.628672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4725 Y= 0.3395 Z= 0.0814 Tot= 2.4970 N-N= 3.477636565506D+02 E-N=-6.237550573552D+02 KE=-3.449011678541D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170731 -0.928007 2 O -1.109360 -1.039651 3 O -1.070088 -0.910574 4 O -1.018428 -1.022805 5 O -0.994985 -1.003380 6 O -0.902394 -0.909154 7 O -0.850852 -0.862412 8 O -0.774917 -0.775783 9 O -0.749833 -0.639445 10 O -0.719562 -0.713605 11 O -0.636349 -0.628316 12 O -0.612122 -0.580065 13 O -0.603503 -0.608287 14 O -0.586156 -0.493956 15 O -0.547642 -0.401864 16 O -0.543857 -0.468375 17 O -0.528222 -0.520666 18 O -0.521176 -0.435101 19 O -0.514935 -0.520552 20 O -0.494116 -0.478175 21 O -0.473591 -0.384965 22 O -0.457186 -0.441293 23 O -0.444283 -0.383626 24 O -0.437594 -0.394403 25 O -0.426631 -0.333330 26 O -0.405885 -0.387279 27 O -0.375551 -0.363665 28 O -0.350533 -0.278877 29 O -0.314146 -0.337449 30 V -0.032861 -0.297187 31 V -0.015025 -0.161494 32 V 0.014972 -0.156409 33 V 0.024365 -0.268621 34 V 0.047547 -0.207684 35 V 0.079099 -0.202453 36 V 0.097068 -0.080014 37 V 0.130783 -0.220404 38 V 0.134653 -0.223536 39 V 0.148247 -0.239204 40 V 0.163244 -0.183416 41 V 0.169337 -0.213333 42 V 0.184622 -0.243097 43 V 0.193211 -0.210234 44 V 0.202726 -0.185523 45 V 0.207501 -0.241327 46 V 0.209044 -0.240917 47 V 0.211134 -0.227793 48 V 0.215974 -0.239468 49 V 0.219402 -0.240657 50 V 0.221917 -0.234871 51 V 0.226232 -0.247095 52 V 0.233681 -0.249051 53 V 0.269962 -0.070476 54 V 0.280095 -0.125986 55 V 0.285780 -0.105896 56 V 0.291388 -0.109248 57 V 0.322453 -0.042689 Total kinetic energy from orbitals=-3.449011678541D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RPM6|ZDO|C8H8O2S1|MPG15|20-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||funky_endo_ts_calc||0,1|C,-1.7965952596,- 1.2712076845,-0.0032793454|C,-1.0223563718,-1.1786732628,-1.15218933|C ,-0.1637006216,0.0182595669,-1.3661390291|C,-0.6769590891,1.283137573, -0.7739468929|C,-1.9143452914,1.1484121695,0.0227413206|C,-2.250858887 5,-0.0729626184,0.5898562485|H,-2.1688967174,-2.2286265398,0.347321612 7|H,-0.8187692335,-2.0557223775,-1.7692719352|H,-2.3361266059,2.070728 9326,0.4268075982|H,-2.96579634,-0.1214059082,1.4138139863|C,-0.072960 7916,2.4701372374,-0.9338194302|H,-0.4378162236,3.3864166943,-0.495448 2107|H,0.8335565215,2.6084899328,-1.5030059032|C,0.994089618,-0.082022 0818,-2.0330094997|H,1.6657724482,0.7502386155,-2.1915143657|H,1.35428 07006,-1.0046021079,-2.4657980254|O,-2.3918702206,-0.4433840218,-2.319 1228789|S,-3.1448331152,0.7436492434,-1.8840424978|O,-4.4973222995,0.8 247283372,-1.427773422||Version=EM64W-G09RevD.01|State=1-A|HF=0.006440 6|RMSD=8.142e-009|RMSF=2.488e-006|Dipole=0.9713528,0.1462845,0.0143408 |PG=C01 [X(C8H8O2S1)]||@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 15:03:02 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_calc.chk" ------------------ funky_endo_ts_calc ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.7965952596,-1.2712076845,-0.0032793454 C,0,-1.0223563718,-1.1786732628,-1.15218933 C,0,-0.1637006216,0.0182595669,-1.3661390291 C,0,-0.6769590891,1.283137573,-0.7739468929 C,0,-1.9143452914,1.1484121695,0.0227413206 C,0,-2.2508588875,-0.0729626184,0.5898562485 H,0,-2.1688967174,-2.2286265398,0.3473216127 H,0,-0.8187692335,-2.0557223775,-1.7692719352 H,0,-2.3361266059,2.0707289326,0.4268075982 H,0,-2.96579634,-0.1214059082,1.4138139863 C,0,-0.0729607916,2.4701372374,-0.9338194302 H,0,-0.4378162236,3.3864166943,-0.4954482107 H,0,0.8335565215,2.6084899328,-1.5030059032 C,0,0.994089618,-0.0820220818,-2.0330094997 H,0,1.6657724482,0.7502386155,-2.1915143657 H,0,1.3542807006,-1.0046021079,-2.4657980254 O,0,-2.3918702206,-0.4433840218,-2.3191228789 S,0,-3.1448331152,0.7436492434,-1.8840424978 O,0,-4.4973222995,0.8247283372,-1.427773422 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4885 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0915 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.9437 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.3399 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4778 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.388 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.092 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0793 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0793 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0812 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0594 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.1513 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1635 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6148 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.2135 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.4173 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 117.2098 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 90.9146 calculate D2E/DX2 analytically ! ! A9 A(8,2,17) 95.507 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.3005 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 120.6514 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 124.04 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.206 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.3311 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.4623 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.2301 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 116.4873 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 119.9016 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.8066 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 119.336 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 120.4021 calculate D2E/DX2 analytically ! ! A22 A(4,11,12) 123.41 calculate D2E/DX2 analytically ! ! A23 A(4,11,13) 123.6748 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.9114 calculate D2E/DX2 analytically ! ! A25 A(3,14,15) 123.5168 calculate D2E/DX2 analytically ! ! A26 A(3,14,16) 123.4458 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 113.0372 calculate D2E/DX2 analytically ! ! A28 A(2,17,18) 119.2218 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 128.6221 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 29.3294 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -167.0509 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -65.979 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -159.7266 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 3.8931 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,17) 104.965 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.229 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 172.0618 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -171.2658 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 1.025 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -30.6485 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,14) 148.3587 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) 165.0872 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,14) -15.9056 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) 68.4183 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,14) -112.5745 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) 51.4585 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,18) -68.5731 calculate D2E/DX2 analytically ! ! D19 D(8,2,17,18) 173.9773 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 4.2084 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -176.0779 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,5) -174.7609 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,11) 4.9528 calculate D2E/DX2 analytically ! ! D24 D(2,3,14,15) -178.2645 calculate D2E/DX2 analytically ! ! D25 D(2,3,14,16) 1.5569 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,15) 0.6523 calculate D2E/DX2 analytically ! ! D27 D(4,3,14,16) -179.5263 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 23.6309 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,9) -177.1392 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) -156.0886 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,9) 3.1413 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,12) -179.2685 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,13) -0.0299 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,12) 0.4278 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,13) 179.6664 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) -26.8801 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,10) 160.9125 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,1) 174.5974 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,10) 2.39 calculate D2E/DX2 analytically ! ! D40 D(2,17,18,19) -106.3271 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 -1.796595 -1.271208 -0.003279 2 6 0 -1.022356 -1.178673 -1.152189 3 6 0 -0.163701 0.018260 -1.366139 4 6 0 -0.676959 1.283138 -0.773947 5 6 0 -1.914345 1.148412 0.022741 6 6 0 -2.250859 -0.072963 0.589856 7 1 0 -2.168897 -2.228627 0.347322 8 1 0 -0.818769 -2.055722 -1.769272 9 1 0 -2.336127 2.070729 0.426808 10 1 0 -2.965796 -0.121406 1.413814 11 6 0 -0.072961 2.470137 -0.933819 12 1 0 -0.437816 3.386417 -0.495448 13 1 0 0.833557 2.608490 -1.503006 14 6 0 0.994090 -0.082022 -2.033009 15 1 0 1.665772 0.750239 -2.191514 16 1 0 1.354281 -1.004602 -2.465798 17 8 0 -2.391870 -0.443384 -2.319123 18 16 0 -3.144833 0.743649 -1.884042 19 8 0 -4.497322 0.824728 -1.427773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388525 0.000000 3 C 2.487259 1.488527 0.000000 4 C 2.893474 2.514534 1.487966 0.000000 5 C 2.422623 2.755256 2.504195 1.477832 0.000000 6 C 1.412075 2.401362 2.861899 2.485182 1.388026 7 H 1.085440 2.159974 3.464860 3.976884 3.402137 8 H 2.165719 1.091537 2.212020 3.486942 3.831198 9 H 3.412420 3.844195 3.485215 2.194299 1.091713 10 H 2.167309 3.388089 3.949606 3.463786 2.157098 11 C 4.223089 3.776620 2.491353 1.341395 2.460216 12 H 4.876677 4.648983 3.489660 2.135072 2.730810 13 H 4.921273 4.232031 2.778947 2.137696 3.465645 14 C 3.649916 2.458565 1.339870 2.498260 3.768166 15 H 4.567560 3.467987 2.136354 2.789600 4.228323 16 H 4.007879 2.721079 2.135360 3.496005 4.638126 17 O 2.530371 1.943696 2.466989 2.882597 2.871615 18 S 3.068332 2.955646 3.111521 2.759305 2.305159 19 O 3.703520 4.020566 4.408454 3.902922 2.980023 6 7 8 9 10 6 C 0.000000 7 H 2.170813 0.000000 8 H 3.398191 2.516487 0.000000 9 H 2.151574 4.303341 4.914544 0.000000 10 H 1.091966 2.492556 4.299226 2.485180 0.000000 11 C 3.678612 5.302136 4.662362 2.670721 4.538279 12 H 4.053679 5.935959 5.602199 2.487001 4.726604 13 H 4.591718 5.986329 4.955397 3.749701 5.513189 14 C 4.172433 4.503151 2.692862 4.666409 5.250032 15 H 4.873775 5.479417 3.771558 4.961300 5.933767 16 H 4.816846 4.671687 2.512399 5.607489 5.873201 17 O 2.935857 3.216634 2.318753 3.723440 3.790498 18 S 2.754309 3.842637 3.641459 2.784811 3.414122 19 O 3.150123 4.230308 4.684589 3.108497 3.363831 11 12 13 14 15 11 C 0.000000 12 H 1.079285 0.000000 13 H 1.079300 1.799092 0.000000 14 C 2.976631 4.055184 2.746913 0.000000 15 H 2.750098 3.775071 2.149355 1.081175 0.000000 16 H 4.056820 5.135653 3.775256 1.080832 1.803254 17 O 3.973036 4.670277 4.514793 3.417187 4.231487 18 S 3.649669 4.029932 4.410261 4.223104 4.820426 19 O 4.746192 4.889894 5.621898 5.598581 6.210683 16 17 18 19 16 H 0.000000 17 O 3.790795 0.000000 18 S 4.861774 1.471494 0.000000 19 O 6.218135 2.614487 1.429679 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 -0.121288 -1.599189 1.185509 2 6 0 0.679894 -1.554037 0.052341 3 6 0 1.560080 -0.376277 -0.179755 4 6 0 1.051629 0.913767 0.359973 5 6 0 -0.205194 0.821386 1.131885 6 6 0 -0.571733 -0.376503 1.729654 7 1 0 -0.514969 -2.539751 1.557717 8 1 0 0.884857 -2.453111 -0.531706 9 1 0 -0.622828 1.761804 1.496624 10 1 0 -1.305682 -0.388823 2.538082 11 6 0 1.675887 2.086769 0.176374 12 1 0 1.314300 3.021487 0.576893 13 1 0 2.596882 2.194541 -0.375933 14 6 0 2.731069 -0.513520 -0.816308 15 1 0 3.417915 0.304090 -0.985707 16 1 0 3.087778 -1.454292 -1.211155 17 8 0 -0.652373 -0.838190 -1.168552 18 16 0 -1.398008 0.372245 -0.788851 19 8 0 -2.759151 0.486161 -0.366602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588305 0.9422616 0.8590049 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.229200787567 -3.022029691804 2.240287899776 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 1.284814189837 -2.936703895734 0.098909702383 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 2.948123793353 -0.711060974865 -0.339687298917 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.987290813440 1.726769272420 0.680249850008 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.387761363377 1.552195367427 2.138952246742 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -1.080419052160 -0.711487165422 3.268572265470 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -0.973149871107 -4.799434109646 2.943659395102 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 1.672137525955 -4.635707213787 -1.004778298531 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.176974015279 3.329326768392 2.828209438919 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -2.467381407986 -0.734769088721 4.796279907840 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 C11 Shell 11 SP 6 bf 29 - 32 3.166967747319 3.943422662301 0.333299088939 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 33 - 33 2.483667482491 5.709782789771 1.090168977847 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 34 - 34 4.907395004758 4.147080629412 -0.710409796124 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 C14 Shell 14 SP 6 bf 35 - 38 5.160972222588 -0.970412477863 -1.542598737244 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 6.458923371058 0.574646189561 -1.862716287350 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 5.835054205455 -2.748214178949 -2.288751118044 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 O17 Shell 17 SP 6 bf 41 - 44 -1.232806854885 -1.583950167953 -2.208243201943 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 S18 Shell 18 SPD 6 bf 45 - 53 -2.641851503170 0.703440375299 -1.490712543854 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 O19 Shell 19 SP 6 bf 54 - 57 -5.214039848269 0.918710621756 -0.692778250673 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7636565506 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_calc.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) = 0.644061733118E-02 A.U. after 2 cycles NFock= 1 Conv=0.18D-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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.39D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.19D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.34D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43759 -0.42663 Alpha occ. eigenvalues -- -0.40588 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02437 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99498 1 1 C 1S 0.10119 -0.27314 -0.14404 0.35315 0.16286 2 1PX -0.00171 -0.03621 -0.02180 -0.02675 0.07561 3 1PY 0.04798 -0.09258 -0.04756 0.08847 -0.04912 4 1PZ -0.02353 0.05756 0.00837 0.00741 -0.09756 5 2 C 1S 0.08923 -0.31021 -0.14160 0.10938 0.37106 6 1PX -0.02673 0.01370 -0.03191 -0.12448 0.05113 7 1PY 0.03926 -0.09043 -0.02803 -0.04175 0.01023 8 1PZ 0.01723 -0.04573 -0.04843 0.11695 -0.00384 9 3 C 1S 0.07716 -0.33123 -0.20278 -0.31855 0.28880 10 1PX -0.03658 0.05968 -0.00519 -0.13757 0.07037 11 1PY 0.00482 -0.00397 -0.01201 -0.09004 -0.19269 12 1PZ 0.01453 -0.03318 -0.02214 0.06768 -0.07202 13 4 C 1S 0.09588 -0.31217 -0.20570 -0.29257 -0.33515 14 1PX -0.03571 0.02281 -0.00694 -0.14011 0.05906 15 1PY -0.02633 0.06634 0.01800 -0.06313 -0.17926 16 1PZ 0.00353 -0.00077 -0.00964 0.08623 -0.06571 17 5 C 1S 0.14399 -0.26341 -0.17424 0.14104 -0.34809 18 1PX -0.01456 -0.06249 -0.03114 -0.09304 -0.05649 19 1PY -0.04759 0.08560 0.03550 -0.13508 -0.03348 20 1PZ -0.03498 0.02218 -0.00338 0.08526 0.01380 21 6 C 1S 0.13043 -0.26547 -0.16748 0.38709 -0.13411 22 1PX 0.01133 -0.06619 -0.03451 0.02425 -0.00239 23 1PY 0.01381 0.00090 -0.01111 -0.04452 -0.13033 24 1PZ -0.05632 0.08341 0.03587 -0.05447 0.00739 25 7 H 1S 0.02615 -0.07595 -0.04270 0.13015 0.06583 26 8 H 1S 0.02157 -0.09746 -0.04474 0.02228 0.17205 27 9 H 1S 0.04677 -0.07389 -0.06398 0.03667 -0.16197 28 10 H 1S 0.03842 -0.07348 -0.05425 0.14774 -0.05684 29 11 C 1S 0.02724 -0.13589 -0.11832 -0.31359 -0.33669 30 1PX -0.01405 0.03613 0.02338 0.02106 0.08531 31 1PY -0.01845 0.07562 0.05403 0.10387 0.07292 32 1PZ 0.00298 -0.00848 -0.00911 0.00721 -0.03918 33 12 H 1S 0.00968 -0.04319 -0.04042 -0.10478 -0.14793 34 13 H 1S 0.00721 -0.04805 -0.04421 -0.14005 -0.10424 35 14 C 1S 0.01831 -0.14986 -0.12293 -0.34717 0.30612 36 1PX -0.01550 0.07824 0.04870 0.08865 -0.09073 37 1PY 0.00215 -0.00969 -0.00982 -0.04353 -0.04507 38 1PZ 0.00750 -0.04282 -0.03231 -0.05183 0.03910 39 15 H 1S 0.00557 -0.05135 -0.04643 -0.15120 0.08969 40 16 H 1S 0.00530 -0.04993 -0.04146 -0.11960 0.14043 41 17 O 1S 0.38056 -0.21642 0.61727 -0.07579 0.03557 42 1PX -0.12132 -0.03937 -0.10598 0.01916 0.03749 43 1PY 0.16575 -0.03561 0.17021 -0.03689 -0.03339 44 1PZ 0.08659 -0.05818 0.03304 0.02402 0.02380 45 18 S 1S 0.60943 0.10613 0.10005 -0.04457 -0.02018 46 1PX -0.12717 -0.26907 0.26941 0.00178 -0.05261 47 1PY -0.16401 0.07766 -0.24154 0.01683 -0.02018 48 1PZ 0.06213 0.02625 -0.14691 0.04497 -0.02513 49 1D 0 -0.04556 -0.01298 -0.01206 0.00824 -0.00665 50 1D+1 -0.04298 -0.02580 0.00204 0.00744 -0.00662 51 1D-1 0.02215 -0.00054 0.02335 -0.00652 -0.00421 52 1D+2 0.03781 0.04198 -0.05624 -0.00152 0.00712 53 1D-2 -0.05139 0.00480 -0.04214 0.00733 -0.00320 54 19 O 1S 0.46275 0.40685 -0.38585 -0.02774 0.07629 55 1PX 0.25083 0.14053 -0.09901 -0.01002 0.00909 56 1PY -0.04844 -0.00704 -0.02097 0.00248 -0.00683 57 1PZ -0.07114 -0.05442 0.01866 0.01520 -0.01370 6 7 8 9 10 O O O O O Eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74983 -0.71956 1 1 C 1S -0.25400 0.31616 -0.10320 0.12719 -0.23287 2 1PX -0.10200 -0.13682 0.08781 0.03483 0.00722 3 1PY 0.12105 0.02031 -0.09780 -0.09382 0.15078 4 1PZ 0.15142 0.15803 -0.14991 -0.04467 0.01544 5 2 C 1S -0.33721 -0.19080 0.25699 0.01062 0.12450 6 1PX 0.09978 -0.10035 0.00882 -0.02733 0.19029 7 1PY 0.07616 -0.08594 -0.18243 -0.07821 0.11427 8 1PZ -0.08849 0.09584 -0.09874 0.12709 -0.14073 9 3 C 1S 0.11432 -0.15252 -0.23520 -0.09449 0.19070 10 1PX 0.19112 0.21737 0.07350 0.05183 -0.08650 11 1PY 0.01455 0.05186 -0.27492 -0.00485 -0.16362 12 1PZ -0.09945 -0.09082 -0.11069 -0.01138 -0.00714 13 4 C 1S -0.13668 -0.13256 -0.22259 -0.01158 -0.20530 14 1PX -0.08542 0.19019 -0.12511 -0.08296 0.15200 15 1PY -0.14360 0.18831 0.25547 0.04218 -0.01510 16 1PZ 0.03765 -0.06497 0.12052 0.01202 -0.10748 17 5 C 1S 0.27439 -0.24973 0.27640 0.03127 -0.13710 18 1PX -0.11082 -0.08291 -0.11752 -0.00703 -0.19284 19 1PY -0.09742 -0.06293 0.14259 0.07568 -0.14526 20 1PZ 0.10493 0.08878 0.10149 -0.12670 0.12190 21 6 C 1S 0.29104 0.27478 -0.05392 -0.15729 0.20193 22 1PX -0.03890 -0.05559 -0.02954 0.02268 -0.10864 23 1PY 0.18125 -0.22792 0.22440 -0.04578 0.08962 24 1PZ 0.02162 0.06779 -0.00044 -0.07959 0.08444 25 7 H 1S -0.12286 0.19090 -0.04571 0.08856 -0.18386 26 8 H 1S -0.14889 -0.08232 0.24117 -0.00358 0.06488 27 9 H 1S 0.11842 -0.10621 0.24489 0.03029 -0.06847 28 10 H 1S 0.15104 0.17470 -0.01379 -0.11609 0.17400 29 11 C 1S -0.31824 0.32235 0.18887 -0.03282 0.23913 30 1PX 0.02456 0.07422 -0.01271 -0.03138 0.14360 31 1PY 0.02427 0.04532 0.17894 0.01053 0.16600 32 1PZ -0.00797 -0.03195 0.03874 0.00530 -0.06510 33 12 H 1S -0.14101 0.15070 0.19035 -0.00354 0.15956 34 13 H 1S -0.12578 0.20264 0.08857 -0.02817 0.20767 35 14 C 1S 0.36804 0.26025 0.17630 0.10778 -0.22132 36 1PX -0.01916 0.08249 0.11025 0.07726 -0.20032 37 1PY 0.00186 0.04000 -0.12427 -0.01262 -0.03579 38 1PZ 0.01033 -0.03100 -0.08886 -0.03643 0.08841 39 15 H 1S 0.15701 0.17642 0.08390 0.07624 -0.19597 40 16 H 1S 0.16220 0.12231 0.18649 0.08056 -0.14872 41 17 O 1S -0.03823 0.04949 0.10112 -0.46681 -0.17061 42 1PX -0.03852 -0.07467 0.06049 -0.15654 -0.00898 43 1PY 0.04801 0.00620 -0.09046 0.24140 0.09267 44 1PZ -0.03250 -0.03576 0.01848 0.06534 0.03342 45 18 S 1S 0.03618 -0.02963 -0.05054 0.48303 0.18343 46 1PX 0.03570 -0.03716 -0.00156 0.07595 0.00604 47 1PY 0.00523 -0.05081 0.02049 0.04411 0.00632 48 1PZ 0.02390 -0.05019 0.04850 0.00854 -0.00188 49 1D 0 0.00806 -0.00297 0.00463 0.00743 0.00292 50 1D+1 0.00346 -0.00692 0.00344 0.00859 -0.00190 51 1D-1 0.00463 0.00405 -0.00196 0.00153 -0.00405 52 1D+2 -0.00693 -0.00902 -0.00030 -0.01230 0.00127 53 1D-2 0.00057 -0.00460 0.00454 0.00296 -0.00176 54 19 O 1S -0.07644 0.00482 0.03300 -0.46372 -0.18798 55 1PX 0.00414 -0.01110 -0.01152 0.22391 0.10927 56 1PY 0.00239 -0.01337 0.00989 -0.00800 -0.01129 57 1PZ 0.01257 -0.01125 0.02396 -0.05708 -0.02906 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 1 1 C 1S -0.05227 -0.06465 0.17643 0.04293 0.02840 2 1PX 0.12410 0.04546 0.05931 -0.27178 0.00263 3 1PY 0.30022 -0.15673 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0.35961 0.10653 43 1PY 0.00068 -0.11724 0.04662 -0.12876 -0.44944 44 1PZ 0.12385 0.10714 -0.06736 0.28531 -0.21378 45 18 S 1S -0.04479 0.02694 -0.06441 0.04705 0.02766 46 1PX 0.04500 -0.01625 0.01305 0.13919 -0.32972 47 1PY -0.02538 0.01390 -0.03450 0.16454 0.18630 48 1PZ 0.08928 0.11881 -0.03192 0.37497 -0.03901 49 1D 0 -0.00049 0.00584 0.00423 0.01048 -0.00125 50 1D+1 0.00697 0.00234 -0.00041 -0.00455 -0.00196 51 1D-1 -0.01288 -0.01431 0.01519 -0.03004 -0.01070 52 1D+2 0.00107 0.00136 -0.01900 0.02437 0.05890 53 1D-2 -0.00368 0.00881 -0.00337 -0.00578 0.03261 54 19 O 1S 0.05701 -0.07687 0.07423 -0.02911 -0.33212 55 1PX -0.03920 0.09278 -0.09428 0.14361 0.45353 56 1PY -0.01049 -0.00734 -0.00019 0.10510 0.06849 57 1PZ 0.05968 0.04830 0.02190 0.25008 -0.28073 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51494 -0.49412 1 1 C 1S 0.00160 0.04564 0.04402 -0.04626 -0.00806 2 1PX 0.01798 0.18591 0.02097 0.06420 0.13071 3 1PY 0.16159 0.19001 0.10871 0.18232 -0.31288 4 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0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.628672 Mulliken charges: 1 1 C -0.353770 2 C 0.122873 3 C -0.008090 4 C 0.099444 5 C -0.349692 6 C 0.003165 7 H 0.172581 8 H 0.145134 9 H 0.171409 10 H 0.146558 11 C -0.400796 12 H 0.161327 13 H 0.161897 14 C -0.327589 15 H 0.160332 16 H 0.158191 17 O -0.624156 18 S 1.189853 19 O -0.628672 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181189 2 C 0.268007 3 C -0.008090 4 C 0.099444 5 C -0.178282 6 C 0.149723 11 C -0.077572 14 C -0.009065 17 O -0.624156 18 S 1.189853 19 O -0.628672 APT charges: 1 1 C -0.744540 2 C 0.339077 3 C -0.023534 4 C 0.219224 5 C -0.612479 6 C 0.309594 7 H 0.217045 8 H 0.145211 9 H 0.185966 10 H 0.163261 11 C -0.519332 12 H 0.218239 13 H 0.170384 14 C -0.397934 15 H 0.166716 16 H 0.215830 17 O -0.566539 18 S 1.275775 19 O -0.761992 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.527494 2 C 0.484288 3 C -0.023534 4 C 0.219224 5 C -0.426513 6 C 0.472855 11 C -0.130709 14 C -0.015389 17 O -0.566539 18 S 1.275775 19 O -0.761992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4725 Y= 0.3395 Z= 0.0814 Tot= 2.4970 N-N= 3.477636565506D+02 E-N=-6.237550573601D+02 KE=-3.449011678762D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170731 -0.928007 2 O -1.109360 -1.039651 3 O -1.070088 -0.910574 4 O -1.018428 -1.022805 5 O -0.994985 -1.003380 6 O -0.902394 -0.909154 7 O -0.850852 -0.862412 8 O -0.774917 -0.775783 9 O -0.749833 -0.639445 10 O -0.719562 -0.713605 11 O -0.636349 -0.628316 12 O -0.612122 -0.580065 13 O -0.603503 -0.608287 14 O -0.586156 -0.493956 15 O -0.547642 -0.401864 16 O -0.543857 -0.468375 17 O -0.528222 -0.520666 18 O -0.521176 -0.435101 19 O -0.514935 -0.520552 20 O -0.494116 -0.478175 21 O -0.473591 -0.384965 22 O -0.457186 -0.441293 23 O -0.444283 -0.383626 24 O -0.437594 -0.394403 25 O -0.426631 -0.333330 26 O -0.405885 -0.387279 27 O -0.375551 -0.363665 28 O -0.350533 -0.278877 29 O -0.314146 -0.337449 30 V -0.032861 -0.297187 31 V -0.015025 -0.161494 32 V 0.014972 -0.156409 33 V 0.024365 -0.268621 34 V 0.047547 -0.207684 35 V 0.079099 -0.202453 36 V 0.097068 -0.080015 37 V 0.130783 -0.220404 38 V 0.134653 -0.223536 39 V 0.148247 -0.239204 40 V 0.163244 -0.183416 41 V 0.169337 -0.213333 42 V 0.184622 -0.243097 43 V 0.193211 -0.210234 44 V 0.202726 -0.185523 45 V 0.207501 -0.241327 46 V 0.209044 -0.240917 47 V 0.211134 -0.227793 48 V 0.215974 -0.239468 49 V 0.219402 -0.240657 50 V 0.221917 -0.234871 51 V 0.226232 -0.247095 52 V 0.233681 -0.249051 53 V 0.269962 -0.070476 54 V 0.280095 -0.125986 55 V 0.285780 -0.105896 56 V 0.291388 -0.109248 57 V 0.322453 -0.042689 Total kinetic energy from orbitals=-3.449011678762D+01 Exact polarizability: 120.739 -11.408 119.328 -18.436 3.485 76.842 Approx polarizability: 95.248 -15.568 98.091 -20.927 3.372 65.969 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -453.4925 -0.9961 -0.6132 -0.1694 0.4159 0.6010 Low frequencies --- 1.9205 57.4058 91.8988 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2523561 41.3806094 34.4371310 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -453.4925 57.4058 91.8988 Red. masses -- 9.1989 3.7856 7.4137 Frc consts -- 1.1146 0.0074 0.0369 IR Inten -- 35.5278 0.1064 6.8386 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 -0.04 0.02 0.04 0.08 -0.10 0.11 -0.06 2 6 0.35 -0.17 0.37 0.02 0.01 0.08 -0.03 0.05 -0.01 3 6 0.01 -0.03 0.04 -0.04 0.03 -0.04 0.04 -0.01 0.01 4 6 0.01 -0.02 0.02 0.02 0.01 0.06 0.10 0.02 -0.01 5 6 0.20 0.01 0.32 -0.04 0.04 -0.03 0.03 0.11 -0.11 6 6 0.00 0.08 0.01 -0.03 0.06 0.01 -0.06 0.15 -0.10 7 1 -0.24 0.03 -0.12 0.06 0.05 0.14 -0.18 0.14 -0.07 8 1 0.28 -0.10 0.24 0.05 -0.03 0.14 -0.07 0.03 0.00 9 1 0.11 0.04 0.14 -0.07 0.05 -0.09 0.06 0.15 -0.15 10 1 -0.19 -0.05 -0.16 -0.06 0.08 -0.02 -0.10 0.20 -0.13 11 6 -0.01 -0.01 -0.02 0.14 -0.02 0.25 0.25 -0.04 0.13 12 1 0.01 -0.01 0.01 0.18 -0.04 0.32 0.32 -0.02 0.13 13 1 -0.05 0.00 -0.08 0.20 -0.03 0.35 0.33 -0.12 0.24 14 6 0.00 0.02 -0.02 -0.16 0.07 -0.27 0.06 -0.09 0.06 15 1 -0.08 0.05 -0.14 -0.22 0.09 -0.40 0.11 -0.13 0.07 16 1 0.04 0.02 0.03 -0.21 0.08 -0.34 0.01 -0.12 0.08 17 8 -0.27 0.16 -0.27 0.00 -0.09 0.04 0.06 0.16 -0.13 18 16 -0.09 -0.04 -0.11 0.02 -0.05 -0.04 -0.11 0.01 0.00 19 8 -0.02 0.04 -0.02 0.01 0.01 -0.08 -0.09 -0.41 0.20 4 5 6 A A A Frequencies -- 145.7955 175.8523 222.9650 Red. masses -- 6.3131 10.7401 5.6713 Frc consts -- 0.0791 0.1957 0.1661 IR Inten -- 4.2279 6.3273 16.5017 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.02 -0.05 -0.14 0.01 -0.06 -0.12 0.06 -0.10 2 6 0.06 0.04 -0.10 0.00 -0.01 0.04 -0.20 0.11 -0.16 3 6 0.06 0.04 -0.05 -0.04 0.02 0.03 -0.10 0.08 -0.03 4 6 0.04 0.03 -0.05 -0.06 0.03 0.00 0.04 0.09 0.09 5 6 -0.01 0.01 -0.14 -0.11 0.02 -0.10 0.19 0.08 0.29 6 6 0.07 0.01 -0.09 -0.20 0.02 -0.14 0.10 0.05 0.13 7 1 0.19 0.01 -0.01 -0.19 0.02 -0.09 -0.21 0.07 -0.20 8 1 0.06 0.05 -0.13 0.10 -0.03 0.11 -0.21 0.13 -0.20 9 1 -0.07 0.01 -0.19 -0.16 0.02 -0.15 0.23 0.06 0.35 10 1 0.08 0.00 -0.08 -0.33 0.04 -0.25 0.19 0.02 0.21 11 6 0.15 0.01 0.17 -0.10 0.05 0.01 0.05 0.07 0.00 12 1 0.16 -0.01 0.23 -0.16 0.04 -0.02 0.18 0.07 0.11 13 1 0.23 0.01 0.30 -0.08 0.08 0.06 -0.06 0.05 -0.19 14 6 0.19 0.03 0.18 -0.05 0.07 0.01 -0.06 0.01 0.06 15 1 0.24 0.02 0.33 -0.09 0.10 -0.01 0.06 -0.06 0.22 16 1 0.26 0.03 0.25 0.00 0.08 0.02 -0.14 0.01 -0.01 17 8 -0.23 -0.17 0.06 -0.03 -0.16 -0.14 -0.06 -0.16 -0.08 18 16 -0.14 -0.10 -0.02 0.13 -0.07 -0.12 0.04 -0.11 -0.05 19 8 -0.09 0.22 0.04 0.35 0.12 0.55 0.06 -0.06 -0.05 7 8 9 A A A Frequencies -- 261.7361 307.3406 329.2958 Red. masses -- 4.4659 12.7389 2.6948 Frc consts -- 0.1803 0.7090 0.1722 IR Inten -- 0.1912 57.4958 7.5329 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 0.17 -0.01 0.04 0.03 0.00 0.01 -0.04 2 6 -0.07 -0.01 -0.01 -0.05 0.05 -0.02 0.04 0.04 0.01 3 6 -0.10 0.00 -0.07 0.03 0.01 0.03 0.06 0.03 -0.01 4 6 -0.10 0.00 -0.07 0.00 0.00 0.01 0.06 0.04 -0.01 5 6 -0.07 -0.03 -0.03 -0.01 0.00 0.01 0.04 0.00 -0.02 6 6 0.19 -0.01 0.17 0.06 0.03 0.09 -0.02 0.01 -0.05 7 1 0.36 -0.02 0.34 0.05 0.04 0.07 -0.04 0.01 -0.08 8 1 -0.18 0.00 -0.06 -0.05 0.03 0.02 0.06 0.03 0.01 9 1 -0.15 -0.04 -0.09 -0.06 0.01 -0.08 0.05 0.00 -0.01 10 1 0.37 -0.01 0.33 0.17 0.04 0.19 -0.07 0.02 -0.10 11 6 -0.06 0.00 0.11 -0.06 0.04 0.05 -0.14 0.17 0.10 12 1 -0.06 -0.05 0.23 -0.15 0.01 0.03 -0.37 0.05 0.18 13 1 -0.03 0.05 0.17 -0.04 0.10 0.10 -0.15 0.43 0.15 14 6 -0.04 -0.10 0.08 -0.04 -0.16 -0.05 0.01 -0.24 -0.05 15 1 0.02 -0.15 0.10 0.06 -0.27 -0.15 0.18 -0.42 -0.17 16 1 -0.05 -0.15 0.18 -0.20 -0.23 -0.03 -0.22 -0.37 0.03 17 8 -0.03 0.05 -0.11 0.49 0.25 -0.21 -0.06 -0.03 0.01 18 16 0.01 0.08 -0.14 -0.18 -0.30 0.02 0.03 0.01 0.04 19 8 0.05 -0.06 0.06 -0.05 0.35 0.06 0.00 -0.03 -0.02 10 11 12 A A A Frequencies -- 340.1251 402.0487 429.1109 Red. masses -- 11.7546 2.5723 3.0367 Frc consts -- 0.8012 0.2450 0.3295 IR Inten -- 81.9516 0.1839 7.8603 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.01 0.14 -0.06 0.03 0.03 0.03 0.03 2 6 0.00 0.08 -0.03 0.03 0.05 -0.02 -0.04 0.05 -0.03 3 6 0.16 0.00 0.14 -0.07 0.12 0.03 0.12 -0.03 0.20 4 6 0.15 -0.03 0.21 -0.03 0.12 0.08 0.11 -0.04 0.19 5 6 0.13 -0.06 0.14 -0.05 0.00 0.05 -0.07 -0.01 -0.09 6 6 -0.03 -0.09 -0.01 -0.08 -0.08 -0.10 0.05 0.01 0.06 7 1 0.04 -0.10 -0.07 0.36 -0.11 0.13 0.05 0.01 0.02 8 1 -0.02 0.11 -0.10 0.10 0.09 -0.06 -0.13 0.10 -0.13 9 1 0.12 -0.09 0.16 -0.14 -0.05 0.08 -0.16 -0.01 -0.21 10 1 -0.17 -0.11 -0.13 -0.25 -0.16 -0.25 0.12 0.02 0.12 11 6 -0.03 0.03 -0.06 0.12 0.01 -0.08 -0.02 -0.01 -0.06 12 1 -0.13 0.04 -0.19 0.35 0.13 -0.16 -0.27 0.08 -0.50 13 1 -0.09 0.06 -0.15 0.08 -0.24 -0.20 0.12 -0.07 0.17 14 6 0.02 -0.05 -0.10 -0.10 -0.09 0.04 0.00 0.02 -0.05 15 1 0.12 -0.13 -0.08 0.10 -0.27 0.02 0.09 -0.02 0.13 16 1 -0.19 -0.04 -0.33 -0.32 -0.19 0.06 -0.22 0.11 -0.46 17 8 0.13 0.00 0.42 0.00 0.00 -0.03 -0.10 -0.03 -0.15 18 16 -0.18 0.09 -0.37 0.01 -0.01 0.02 0.00 0.00 0.01 19 8 -0.04 -0.01 0.14 0.00 0.00 0.00 -0.02 0.00 -0.01 13 14 15 A A A Frequencies -- 454.9105 492.4430 550.1915 Red. masses -- 2.7984 3.6324 3.5546 Frc consts -- 0.3412 0.5190 0.6340 IR Inten -- 7.3115 3.6292 2.4734 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.12 -0.10 0.02 -0.14 0.12 -0.10 -0.07 0.14 2 6 0.06 -0.04 0.06 -0.12 -0.14 0.01 -0.09 0.18 0.11 3 6 -0.03 0.05 0.13 -0.12 -0.09 0.05 0.09 0.06 -0.03 4 6 -0.03 0.13 -0.06 0.18 0.05 -0.01 0.08 0.04 -0.04 5 6 -0.03 -0.03 -0.09 0.17 -0.01 -0.08 0.05 -0.20 -0.06 6 6 0.17 -0.06 0.02 0.04 -0.01 -0.15 -0.11 -0.11 0.12 7 1 -0.40 -0.08 -0.29 0.13 -0.08 0.35 0.00 -0.15 0.02 8 1 0.16 0.03 0.00 -0.14 -0.10 -0.03 -0.12 0.18 0.07 9 1 -0.10 -0.09 -0.01 0.14 -0.03 -0.06 0.04 -0.19 -0.08 10 1 0.41 -0.01 0.24 -0.12 0.12 -0.29 -0.14 0.05 0.08 11 6 0.08 0.08 -0.01 0.02 0.16 0.00 0.07 0.06 -0.03 12 1 0.07 0.15 -0.20 -0.16 0.05 0.11 0.26 0.01 0.26 13 1 0.23 -0.05 0.19 -0.05 0.41 -0.03 -0.11 0.11 -0.33 14 6 -0.10 -0.01 0.03 -0.11 0.08 0.07 0.10 0.03 -0.04 15 1 -0.17 -0.02 -0.27 -0.20 0.21 0.30 -0.07 0.09 -0.40 16 1 -0.10 -0.09 0.22 0.02 0.22 -0.12 0.27 -0.06 0.32 17 8 0.01 0.00 0.04 0.02 0.02 -0.03 -0.04 -0.02 -0.10 18 16 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.01 0.01 -0.01 19 8 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 16 17 18 A A A Frequencies -- 599.2419 604.6232 721.5778 Red. masses -- 1.1495 1.4049 3.4744 Frc consts -- 0.2432 0.3026 1.0658 IR Inten -- 6.4957 4.0295 4.1182 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.05 -0.03 0.03 0.03 -0.04 0.05 2 6 -0.04 0.02 -0.03 0.01 0.03 0.06 -0.05 0.05 -0.01 3 6 0.01 -0.01 0.00 -0.02 0.04 -0.09 0.16 -0.05 0.26 4 6 -0.02 0.00 -0.04 -0.02 0.02 -0.08 -0.18 0.03 -0.26 5 6 0.04 0.00 0.06 0.02 -0.06 0.00 0.03 0.05 0.06 6 6 -0.04 -0.01 -0.02 -0.04 -0.03 0.04 0.00 0.00 -0.07 7 1 0.11 -0.02 0.07 -0.03 -0.05 -0.01 0.06 -0.04 0.08 8 1 -0.08 0.03 -0.06 0.10 -0.02 0.16 -0.25 0.17 -0.26 9 1 0.12 0.00 0.14 0.08 -0.06 0.08 0.23 0.03 0.33 10 1 -0.09 -0.02 -0.07 -0.01 0.02 0.06 -0.04 0.00 -0.10 11 6 0.00 0.00 0.00 0.03 0.02 0.00 0.00 -0.03 0.03 12 1 -0.30 0.08 -0.45 -0.12 0.06 -0.24 0.21 -0.10 0.39 13 1 0.31 -0.08 0.51 0.21 -0.04 0.30 -0.04 -0.01 -0.02 14 6 0.01 0.00 0.00 0.03 0.01 0.00 0.01 0.01 -0.04 15 1 -0.16 0.08 -0.30 0.32 -0.12 0.54 0.07 -0.03 0.03 16 1 0.18 -0.06 0.30 -0.22 0.11 -0.47 -0.21 0.08 -0.41 17 8 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.02 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 783.7261 824.2755 840.9490 Red. masses -- 1.3368 5.2220 3.0403 Frc consts -- 0.4838 2.0904 1.2668 IR Inten -- 115.7022 0.1223 1.2006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.03 0.11 0.27 -0.13 0.05 0.02 0.01 2 6 0.02 -0.01 -0.01 0.09 -0.10 -0.14 0.04 0.18 0.03 3 6 0.01 0.01 0.02 -0.04 -0.08 0.15 -0.09 0.11 0.05 4 6 0.01 -0.01 0.02 0.04 0.04 -0.15 0.02 -0.15 -0.03 5 6 0.00 0.02 -0.01 0.06 -0.21 -0.02 0.12 -0.05 -0.09 6 6 -0.03 -0.01 -0.04 -0.19 -0.01 0.24 0.06 0.02 -0.04 7 1 0.41 -0.04 0.31 0.25 0.16 -0.19 -0.14 -0.01 -0.29 8 1 0.40 -0.14 0.34 0.16 -0.19 0.04 0.21 0.22 0.02 9 1 0.31 0.01 0.36 0.03 -0.12 -0.25 0.31 0.02 -0.04 10 1 0.32 0.04 0.28 -0.27 -0.14 0.14 -0.07 0.14 -0.16 11 6 0.00 -0.01 0.00 0.09 0.08 -0.04 -0.04 -0.18 -0.01 12 1 -0.01 -0.02 0.02 -0.02 -0.02 0.13 -0.33 -0.33 0.12 13 1 -0.04 0.01 -0.05 0.11 0.30 0.06 -0.06 0.08 0.05 14 6 0.00 0.00 0.01 -0.14 -0.02 0.06 -0.13 0.07 0.09 15 1 -0.02 0.00 -0.06 -0.29 0.12 0.08 0.01 -0.10 -0.02 16 1 -0.01 -0.01 0.02 -0.08 0.07 -0.06 -0.40 -0.10 0.21 17 8 0.03 -0.07 -0.06 0.00 0.00 0.02 0.01 -0.01 0.00 18 16 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 19 8 -0.05 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 863.5462 920.1926 945.9438 Red. masses -- 2.6210 1.4090 1.5572 Frc consts -- 1.1516 0.7029 0.8209 IR Inten -- 4.6638 4.4364 7.6747 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.08 0.08 0.03 0.04 0.02 -0.02 -0.01 2 6 0.01 -0.04 -0.01 0.03 0.00 0.02 -0.01 0.14 0.02 3 6 0.00 -0.02 -0.02 -0.02 -0.01 -0.02 -0.01 -0.04 0.01 4 6 -0.02 0.03 0.00 0.03 0.01 0.03 0.00 0.00 -0.01 5 6 -0.02 0.02 0.02 -0.06 -0.01 -0.07 -0.03 0.04 0.03 6 6 0.05 -0.01 0.04 -0.08 -0.01 -0.04 0.02 -0.02 -0.03 7 1 -0.62 0.09 -0.44 -0.28 0.05 -0.26 0.05 -0.09 -0.17 8 1 0.04 -0.12 0.12 -0.25 0.07 -0.19 0.28 0.07 0.20 9 1 0.05 -0.01 0.17 0.47 -0.01 0.55 -0.16 0.01 -0.05 10 1 -0.34 -0.07 -0.31 0.27 0.01 0.27 0.03 -0.10 -0.02 11 6 0.00 0.03 0.01 0.01 0.02 0.01 0.02 -0.01 -0.02 12 1 0.05 0.06 -0.04 0.03 0.05 -0.05 -0.10 -0.08 0.06 13 1 0.02 -0.04 0.02 -0.04 0.00 -0.08 0.02 0.15 0.02 14 6 0.01 -0.02 -0.01 -0.02 -0.02 0.00 -0.04 -0.13 -0.01 15 1 -0.02 0.02 0.05 -0.09 0.06 0.08 -0.44 0.33 0.29 16 1 0.07 0.02 -0.05 0.09 0.03 -0.01 0.48 0.20 -0.21 17 8 0.11 -0.18 -0.10 -0.02 0.04 0.01 -0.01 0.01 0.00 18 16 -0.01 0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 19 8 -0.14 0.03 0.04 0.03 0.00 -0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 950.0957 981.8013 988.0876 Red. masses -- 1.5577 1.6254 1.5651 Frc consts -- 0.8285 0.9231 0.9003 IR Inten -- 3.4862 13.3424 44.1923 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.00 0.01 0.09 -0.01 0.07 2 6 0.01 -0.02 0.02 -0.08 -0.02 -0.05 -0.09 0.00 -0.06 3 6 0.00 0.01 -0.01 0.02 -0.01 0.01 0.02 -0.01 0.02 4 6 0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 5 6 -0.09 0.07 0.07 -0.09 0.01 -0.04 0.05 0.00 0.04 6 6 -0.05 -0.02 -0.01 0.09 -0.01 0.07 -0.08 -0.01 -0.08 7 1 -0.05 -0.03 -0.03 -0.09 0.03 0.00 -0.36 0.04 -0.25 8 1 -0.14 0.03 -0.12 0.35 -0.21 0.41 0.37 -0.20 0.41 9 1 -0.19 0.03 0.00 0.20 -0.04 0.41 -0.20 0.01 -0.28 10 1 0.16 -0.15 0.19 -0.39 -0.10 -0.36 0.35 0.03 0.31 11 6 0.12 -0.04 -0.08 0.04 -0.01 -0.01 -0.02 0.01 0.00 12 1 -0.42 -0.31 0.19 -0.12 -0.06 0.01 0.10 0.03 0.04 13 1 0.07 0.65 0.07 -0.03 0.20 -0.06 0.03 -0.09 0.05 14 6 0.02 0.04 0.00 0.03 0.03 0.00 0.02 0.03 0.00 15 1 0.14 -0.10 -0.06 0.08 -0.06 -0.15 0.09 -0.07 -0.14 16 1 -0.12 -0.06 0.07 -0.08 -0.03 0.01 -0.12 -0.04 0.01 17 8 0.01 -0.02 -0.01 -0.05 0.07 0.01 -0.02 0.03 0.00 18 16 0.00 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 19 8 -0.02 0.00 0.01 0.07 -0.01 -0.02 0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1026.0026 1039.1602 1137.3047 Red. masses -- 1.3821 1.3604 1.5413 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1860 115.9106 13.2736 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.03 2 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.05 3 6 0.01 -0.01 0.02 -0.02 0.01 -0.05 0.00 0.02 0.00 4 6 -0.03 0.01 -0.05 -0.01 0.00 -0.01 0.03 -0.03 -0.02 5 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.07 0.00 6 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 0.04 0.10 7 1 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.07 -0.22 -0.16 8 1 0.03 0.00 0.01 -0.06 0.01 -0.03 0.48 0.25 -0.33 9 1 -0.06 0.00 -0.08 -0.02 0.00 -0.03 0.42 0.39 -0.29 10 1 0.03 0.01 0.03 0.01 0.00 0.01 -0.10 0.14 0.06 11 6 0.08 -0.02 0.14 0.02 -0.01 0.04 -0.01 0.02 0.01 12 1 -0.33 0.11 -0.56 -0.11 0.03 -0.18 0.07 0.06 -0.03 13 1 -0.34 0.08 -0.55 -0.11 0.03 -0.17 -0.01 -0.02 -0.01 14 6 -0.02 0.01 -0.05 0.07 -0.03 0.14 0.00 -0.01 0.00 15 1 0.10 -0.04 0.18 -0.30 0.13 -0.57 0.00 0.00 -0.01 16 1 0.09 -0.04 0.18 -0.30 0.13 -0.58 0.04 0.02 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1146.7194 1160.5698 1182.5732 Red. masses -- 1.4847 11.1911 1.0784 Frc consts -- 1.1503 8.8811 0.8885 IR Inten -- 40.8760 200.9588 2.6822 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.03 -0.01 0.00 0.00 -0.02 0.01 2 6 0.01 -0.07 -0.05 -0.09 0.00 -0.05 0.02 -0.01 -0.02 3 6 0.02 0.10 0.00 0.02 0.04 0.02 0.00 -0.03 0.00 4 6 -0.07 0.03 0.05 -0.02 0.01 0.01 -0.04 0.03 0.03 5 6 0.04 -0.06 -0.01 0.00 -0.05 -0.02 0.02 0.02 -0.01 6 6 -0.01 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.01 7 1 -0.33 0.28 0.39 -0.23 0.21 0.28 0.31 -0.32 -0.43 8 1 0.30 0.16 -0.28 0.33 0.07 -0.01 -0.15 -0.14 0.11 9 1 -0.15 -0.18 0.12 -0.08 -0.17 0.26 -0.15 -0.10 0.13 10 1 -0.01 0.49 0.00 0.01 0.23 0.01 -0.05 0.70 -0.01 11 6 0.02 -0.04 -0.02 0.00 -0.02 -0.01 0.01 -0.01 -0.01 12 1 -0.16 -0.13 0.07 -0.05 -0.06 0.05 -0.05 -0.03 0.02 13 1 0.00 0.09 0.01 0.00 0.01 0.00 0.00 0.05 0.01 14 6 0.01 -0.05 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 15 1 -0.08 0.06 0.04 -0.01 0.01 -0.03 0.03 -0.02 -0.02 16 1 0.20 0.07 -0.09 0.10 0.04 -0.04 -0.01 -0.01 0.01 17 8 0.00 -0.01 -0.01 -0.11 0.21 0.08 0.00 0.00 0.00 18 16 -0.02 0.01 0.01 0.33 -0.14 -0.11 0.00 0.00 0.00 19 8 0.04 0.00 -0.01 -0.53 0.05 0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5204 1305.5634 1328.9180 Red. masses -- 1.3881 1.3337 1.2449 Frc consts -- 1.2667 1.3393 1.2953 IR Inten -- 0.3015 15.3405 17.5471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.02 -0.04 -0.04 0.00 0.04 -0.01 2 6 0.01 -0.03 -0.02 0.05 0.08 -0.03 -0.01 0.02 0.03 3 6 0.03 0.12 0.02 0.01 -0.06 -0.01 -0.04 -0.07 0.01 4 6 -0.08 0.04 0.05 0.02 -0.04 -0.02 -0.07 0.01 0.04 5 6 0.02 -0.02 -0.01 -0.07 -0.01 0.05 0.02 -0.04 0.00 6 6 0.01 -0.02 0.00 0.01 -0.05 0.00 0.02 -0.01 -0.03 7 1 -0.02 -0.01 0.02 -0.21 0.21 0.32 0.03 0.01 -0.03 8 1 -0.43 -0.35 0.32 -0.11 -0.07 0.12 0.10 0.11 -0.07 9 1 0.47 0.33 -0.39 0.11 0.12 -0.10 0.12 0.05 -0.10 10 1 0.01 -0.05 0.00 -0.02 0.43 -0.02 0.03 -0.01 -0.03 11 6 0.02 -0.03 -0.02 -0.01 0.00 0.01 0.00 -0.03 0.00 12 1 -0.11 -0.09 0.05 0.33 0.20 -0.17 0.32 0.18 -0.17 13 1 0.00 0.10 0.02 0.00 0.34 0.06 -0.02 0.50 0.10 14 6 0.00 -0.04 -0.01 0.00 0.01 0.00 -0.02 0.01 0.02 15 1 -0.07 0.06 0.05 -0.18 0.19 0.13 0.33 -0.35 -0.25 16 1 0.14 0.05 -0.05 -0.32 -0.18 0.13 0.36 0.22 -0.14 17 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2660 1371.2727 1435.2482 Red. masses -- 1.3859 2.4110 4.2106 Frc consts -- 1.4756 2.6711 5.1103 IR Inten -- 5.1579 31.9719 6.5425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 2 6 -0.04 -0.07 0.01 0.01 -0.05 -0.04 -0.16 -0.13 0.15 3 6 0.04 0.06 -0.01 0.02 0.22 0.04 0.03 0.13 0.01 4 6 -0.06 -0.01 0.03 0.15 -0.13 -0.11 0.11 -0.06 -0.07 5 6 0.06 0.00 -0.04 -0.03 0.06 0.01 -0.19 -0.13 0.17 6 6 0.00 0.04 -0.01 -0.03 0.02 0.04 0.13 -0.12 -0.16 7 1 0.15 -0.15 -0.22 -0.02 -0.04 0.01 0.24 -0.04 -0.32 8 1 0.12 0.06 -0.11 -0.28 -0.24 0.18 0.19 0.21 -0.19 9 1 -0.09 -0.10 0.07 -0.33 -0.18 0.24 0.26 0.19 -0.27 10 1 0.02 -0.29 0.00 -0.03 0.03 0.03 0.08 0.44 -0.14 11 6 -0.02 -0.06 0.00 -0.06 -0.05 0.03 0.01 0.03 0.00 12 1 0.32 0.15 -0.17 0.39 0.19 -0.20 -0.01 0.00 0.01 13 1 -0.03 0.45 0.10 -0.04 0.18 0.05 0.03 -0.12 -0.04 14 6 0.05 -0.02 -0.03 -0.07 -0.03 0.03 0.01 -0.01 -0.01 15 1 -0.27 0.31 0.21 0.08 -0.14 -0.07 -0.05 0.08 0.05 16 1 -0.31 -0.21 0.12 0.36 0.24 -0.13 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.9699 1604.8816 1763.8525 Red. masses -- 10.2208 8.7242 9.9427 Frc consts -- 13.5487 13.2392 18.2254 IR Inten -- 258.7209 48.8416 7.7453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 0.28 0.39 0.23 0.04 -0.31 -0.02 0.01 0.02 2 6 0.28 -0.02 -0.22 -0.26 -0.06 0.29 0.00 -0.02 0.00 3 6 -0.03 -0.01 0.00 -0.01 0.04 0.01 0.26 -0.10 -0.16 4 6 0.00 -0.04 -0.03 -0.03 0.03 0.02 0.27 0.57 -0.07 5 6 0.11 0.29 -0.03 0.18 0.34 -0.19 -0.05 -0.02 0.04 6 6 0.04 -0.52 -0.01 -0.11 -0.39 0.17 -0.01 -0.02 0.00 7 1 -0.10 -0.01 -0.01 -0.09 0.28 0.18 0.00 -0.01 0.01 8 1 0.12 -0.01 -0.23 0.04 0.18 0.02 0.06 0.00 -0.04 9 1 -0.02 0.20 -0.17 -0.12 0.08 0.08 0.09 0.08 -0.06 10 1 -0.06 -0.09 -0.05 -0.12 0.30 0.09 0.00 0.01 0.03 11 6 -0.02 0.01 0.02 -0.04 -0.06 0.01 -0.23 -0.43 0.06 12 1 0.02 0.03 -0.03 0.03 -0.02 -0.02 0.08 -0.23 -0.09 13 1 -0.01 -0.05 0.02 -0.05 0.03 0.03 -0.22 -0.01 0.13 14 6 -0.03 0.00 0.02 0.06 0.00 -0.03 -0.21 0.03 0.11 15 1 0.02 -0.04 -0.02 0.02 0.05 0.02 -0.07 -0.10 0.02 16 1 0.00 0.02 -0.01 0.00 -0.03 -0.01 -0.07 0.09 0.05 17 8 -0.08 0.08 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 18 16 0.01 -0.03 -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 -- 1768.2041 2723.4185 2729.5751 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0621 4.7830 4.8046 IR Inten -- 7.0079 37.1367 41.5591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 -0.03 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.54 -0.04 -0.30 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.19 -0.23 0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 6 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.01 0.00 8 1 0.09 0.05 -0.03 -0.03 0.13 0.09 0.00 -0.01 0.00 9 1 -0.05 0.00 0.03 -0.01 0.02 0.01 0.06 -0.14 -0.05 10 1 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.05 0.00 0.05 11 6 0.12 0.21 -0.04 -0.01 0.00 0.00 0.06 -0.04 -0.05 12 1 -0.08 0.09 0.07 0.02 -0.06 -0.02 -0.19 0.60 0.23 13 1 0.11 0.01 -0.07 0.06 0.01 -0.04 -0.60 -0.12 0.35 14 6 -0.44 0.05 0.23 0.02 0.08 0.01 0.00 0.01 0.00 15 1 -0.16 -0.22 0.04 -0.48 -0.51 0.13 -0.05 -0.05 0.01 16 1 -0.07 0.24 0.09 0.26 -0.56 -0.26 0.03 -0.06 -0.03 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 46 47 48 A A A Frequencies -- 2736.1583 2739.2811 2750.0828 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.6094 34.8114 135.0774 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.02 -0.06 -0.04 0.00 -0.01 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.01 0.03 0.01 0.03 -0.06 -0.02 6 6 0.00 0.00 0.01 0.04 0.00 -0.05 0.02 -0.01 -0.03 7 1 -0.06 -0.14 0.06 0.04 0.08 -0.03 0.07 0.18 -0.07 8 1 -0.18 0.79 0.51 -0.03 0.14 0.09 0.01 -0.05 -0.03 9 1 -0.06 0.13 0.05 0.18 -0.40 -0.15 -0.33 0.73 0.28 10 1 0.06 0.00 -0.06 -0.57 -0.01 0.64 -0.31 -0.01 0.35 11 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 12 1 -0.01 0.03 0.01 0.02 -0.08 -0.03 0.00 0.02 0.01 13 1 -0.03 -0.01 0.02 0.08 0.02 -0.05 -0.10 -0.02 0.06 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.09 0.10 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 16 1 -0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2463 2780.2987 2790.1371 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5040 217.5127 151.8422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.03 0.00 0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.34 0.82 -0.33 -0.04 -0.09 0.04 -0.02 -0.06 0.02 8 1 -0.03 0.12 0.08 0.01 -0.04 -0.02 0.01 -0.03 -0.02 9 1 0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 0.05 0.02 10 1 0.13 0.00 -0.15 -0.01 0.00 0.01 -0.03 0.00 0.03 11 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.03 -0.05 0.01 12 1 -0.01 0.02 0.01 0.10 -0.26 -0.11 -0.22 0.58 0.25 13 1 0.03 0.00 -0.02 -0.23 -0.03 0.14 0.53 0.06 -0.32 14 6 -0.01 0.00 0.00 -0.05 0.01 0.03 -0.02 0.00 0.01 15 1 0.06 0.08 -0.02 0.39 0.46 -0.10 0.17 0.20 -0.04 16 1 0.03 -0.09 -0.04 0.22 -0.58 -0.24 0.10 -0.25 -0.11 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.753361915.329172100.96722 X 0.99861 0.02362 -0.04718 Y -0.02260 0.99950 0.02200 Z 0.04767 -0.02091 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55883 0.94226 0.85900 1 imaginary frequencies ignored. Zero-point vibrational energy 344897.8 (Joules/Mol) 82.43255 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.59 132.22 209.77 253.01 320.80 (Kelvin) 376.58 442.19 473.78 489.36 578.46 617.39 654.51 708.51 791.60 862.17 869.92 1038.19 1127.61 1185.95 1209.94 1242.45 1323.95 1361.00 1366.97 1412.59 1421.64 1476.19 1495.12 1636.33 1649.87 1669.80 1701.46 1790.59 1878.41 1912.01 1934.10 1972.95 2065.00 2158.12 2309.06 2537.79 2544.05 3918.39 3927.24 3936.72 3941.21 3956.75 3984.32 4000.22 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142533 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.530 Vibration 1 0.596 1.975 4.544 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103193D-43 -43.986349 -101.282311 Total V=0 0.273561D+17 16.437054 37.847717 Vib (Bot) 0.156010D-57 -57.806849 -133.105188 Vib (Bot) 1 0.359831D+01 0.556098 1.280464 Vib (Bot) 2 0.223655D+01 0.349579 0.804936 Vib (Bot) 3 0.139244D+01 0.143777 0.331059 Vib (Bot) 4 0.114377D+01 0.058340 0.134333 Vib (Bot) 5 0.886043D+00 -0.052545 -0.120990 Vib (Bot) 6 0.741455D+00 -0.129915 -0.299141 Vib (Bot) 7 0.616202D+00 -0.210277 -0.484181 Vib (Bot) 8 0.567657D+00 -0.245914 -0.566238 Vib (Bot) 9 0.545889D+00 -0.262896 -0.605341 Vib (Bot) 10 0.442655D+00 -0.353935 -0.814965 Vib (Bot) 11 0.406328D+00 -0.391124 -0.900596 Vib (Bot) 12 0.375463D+00 -0.425433 -0.979595 Vib (Bot) 13 0.335982D+00 -0.473684 -1.090697 Vib (Bot) 14 0.285180D+00 -0.544881 -1.254634 Vib (Bot) 15 0.249375D+00 -0.603146 -1.388796 Vib (Bot) 16 0.245788D+00 -0.609439 -1.403285 Vib (V=0) 0.413575D+03 2.616555 6.024840 Vib (V=0) 1 0.413288D+01 0.616253 1.418975 Vib (V=0) 2 0.279176D+01 0.445878 1.026673 Vib (V=0) 3 0.197949D+01 0.296554 0.682840 Vib (V=0) 4 0.174829D+01 0.242612 0.558636 Vib (V=0) 5 0.151738D+01 0.181096 0.416988 Vib (V=0) 6 0.139429D+01 0.144353 0.332386 Vib (V=0) 7 0.129354D+01 0.111780 0.257382 Vib (V=0) 8 0.125646D+01 0.099149 0.228300 Vib (V=0) 9 0.124027D+01 0.093515 0.215326 Vib (V=0) 10 0.116779D+01 0.067365 0.155113 Vib (V=0) 11 0.114428D+01 0.058534 0.134779 Vib (V=0) 12 0.112528D+01 0.051260 0.118030 Vib (V=0) 13 0.110240D+01 0.042339 0.097488 Vib (V=0) 14 0.107561D+01 0.031655 0.072889 Vib (V=0) 15 0.105874D+01 0.024788 0.057078 Vib (V=0) 16 0.105715D+01 0.024135 0.055573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772655D+06 5.887986 13.557588 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002514 -0.000001633 -0.000004940 2 6 0.000000154 -0.000001582 0.000007841 3 6 0.000001700 0.000000689 0.000001970 4 6 -0.000002537 -0.000000308 -0.000000542 5 6 0.000003983 -0.000002119 0.000002487 6 6 0.000000655 0.000006588 -0.000002204 7 1 -0.000000121 0.000000040 -0.000000194 8 1 -0.000000886 0.000000427 -0.000001145 9 1 -0.000001789 -0.000000847 -0.000002993 10 1 -0.000000974 -0.000000019 -0.000000779 11 6 0.000001309 0.000000098 0.000001486 12 1 -0.000000028 -0.000000070 -0.000000085 13 1 0.000000016 -0.000000010 0.000000182 14 6 -0.000000857 0.000000364 -0.000001969 15 1 -0.000000077 0.000000009 -0.000000125 16 1 0.000000049 0.000000012 0.000000136 17 8 -0.000005047 0.000003122 -0.000003789 18 16 0.000003699 -0.000004968 0.000006775 19 8 -0.000001764 0.000000206 -0.000002114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007841 RMS 0.000002491 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009305 RMS 0.000002146 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 --- -0.06424 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06075 0.07774 0.07988 0.08516 0.08589 Eigenvalues --- 0.09247 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14866 0.16119 Eigenvalues --- 0.18469 0.22894 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27183 0.27649 0.27936 0.28115 Eigenvalues --- 0.28713 0.36840 0.37730 0.39064 0.45015 Eigenvalues --- 0.49934 0.53987 0.61818 0.75672 0.76880 Eigenvalues --- 0.83738 Eigenvectors required to have negative eigenvalues: R6 R18 D36 D28 D37 1 0.77732 -0.21985 0.18901 -0.18261 0.16064 R2 R11 D1 R1 D11 1 0.15879 -0.15195 -0.14974 -0.14620 0.14245 Angle between quadratic step and forces= 78.52 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028322 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62393 -0.00001 0.00000 0.00000 0.00000 2.62393 R2 2.66844 0.00000 0.00000 -0.00001 -0.00001 2.66843 R3 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R4 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R5 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R6 3.67305 0.00000 0.00000 0.00000 0.00000 3.67305 R7 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R8 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R9 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62299 0.00000 0.00000 0.00001 0.00001 2.62300 R12 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R15 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.78072 0.00000 0.00000 0.00001 0.00001 2.78073 R19 2.70170 0.00000 0.00000 0.00001 0.00001 2.70171 A1 2.06053 0.00000 0.00000 0.00000 0.00000 2.06052 A2 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A3 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A4 2.08767 0.00000 0.00000 0.00003 0.00003 2.08770 A5 2.11557 0.00000 0.00000 -0.00001 -0.00001 2.11557 A6 1.70025 -0.00001 0.00000 -0.00001 -0.00001 1.70025 A7 2.04570 0.00000 0.00000 -0.00001 -0.00001 2.04569 A8 1.58676 0.00000 0.00000 -0.00004 -0.00004 1.58672 A9 1.66691 0.00000 0.00000 -0.00001 -0.00001 1.66690 A10 2.01237 0.00000 0.00000 0.00000 0.00000 2.01237 A11 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A12 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A13 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A14 2.15253 0.00000 0.00000 0.00001 0.00001 2.15254 A15 2.11992 0.00000 0.00000 -0.00001 -0.00001 2.11991 A16 2.09841 0.00000 0.00000 -0.00003 -0.00003 2.09838 A17 2.03309 0.00000 0.00000 0.00001 0.00001 2.03309 A18 2.09268 0.00000 0.00000 0.00001 0.00001 2.09269 A19 2.09102 0.00000 0.00000 -0.00001 -0.00001 2.09101 A20 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A21 2.10141 0.00000 0.00000 0.00000 0.00000 2.10142 A22 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A23 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A26 2.15454 0.00000 0.00000 0.00000 0.00000 2.15453 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.08081 -0.00001 0.00000 -0.00004 -0.00004 2.08077 A29 2.24488 0.00000 0.00000 -0.00002 -0.00002 2.24486 D1 0.51189 0.00000 0.00000 0.00000 0.00000 0.51189 D2 -2.91559 0.00000 0.00000 0.00006 0.00006 -2.91553 D3 -1.15155 0.00000 0.00000 0.00004 0.00004 -1.15151 D4 -2.78776 0.00000 0.00000 -0.00002 -0.00002 -2.78777 D5 0.06795 0.00000 0.00000 0.00004 0.00004 0.06798 D6 1.83199 0.00000 0.00000 0.00002 0.00002 1.83201 D7 -0.00400 0.00000 0.00000 -0.00006 -0.00006 -0.00406 D8 3.00304 0.00000 0.00000 -0.00009 -0.00009 3.00296 D9 -2.98915 0.00000 0.00000 -0.00004 -0.00004 -2.98920 D10 0.01789 0.00000 0.00000 -0.00007 -0.00007 0.01782 D11 -0.53492 0.00000 0.00000 0.00023 0.00023 -0.53469 D12 2.58935 0.00000 0.00000 0.00032 0.00032 2.58967 D13 2.88131 0.00000 0.00000 0.00017 0.00017 2.88149 D14 -0.27761 0.00000 0.00000 0.00026 0.00026 -0.27734 D15 1.19413 0.00000 0.00000 0.00020 0.00020 1.19433 D16 -1.96480 0.00000 0.00000 0.00029 0.00029 -1.96450 D17 0.89812 0.00000 0.00000 0.00002 0.00002 0.89814 D18 -1.19683 0.00000 0.00000 -0.00001 -0.00001 -1.19683 D19 3.03648 0.00000 0.00000 0.00001 0.00001 3.03648 D20 0.07345 0.00000 0.00000 -0.00036 -0.00036 0.07309 D21 -3.07314 0.00000 0.00000 -0.00043 -0.00043 -3.07357 D22 -3.05015 0.00000 0.00000 -0.00046 -0.00046 -3.05061 D23 0.08644 0.00000 0.00000 -0.00053 -0.00053 0.08592 D24 -3.11130 0.00000 0.00000 -0.00008 -0.00008 -3.11138 D25 0.02717 0.00000 0.00000 -0.00008 -0.00008 0.02709 D26 0.01138 0.00000 0.00000 0.00002 0.00002 0.01140 D27 -3.13332 0.00000 0.00000 0.00002 0.00002 -3.13331 D28 0.41244 0.00000 0.00000 0.00031 0.00031 0.41275 D29 -3.09166 0.00000 0.00000 0.00026 0.00026 -3.09140 D30 -2.72426 0.00000 0.00000 0.00038 0.00038 -2.72388 D31 0.05483 0.00000 0.00000 0.00033 0.00033 0.05515 D32 -3.12883 0.00000 0.00000 0.00001 0.00001 -3.12882 D33 -0.00052 0.00000 0.00000 0.00001 0.00001 -0.00051 D34 0.00747 0.00000 0.00000 -0.00006 -0.00006 0.00740 D35 3.13577 0.00000 0.00000 -0.00006 -0.00006 3.13571 D36 -0.46915 0.00000 0.00000 -0.00009 -0.00009 -0.46924 D37 2.80845 0.00000 0.00000 -0.00006 -0.00006 2.80839 D38 3.04730 0.00000 0.00000 -0.00004 -0.00004 3.04726 D39 0.04171 0.00000 0.00000 -0.00001 -0.00001 0.04170 D40 -1.85576 -0.00001 0.00000 -0.00011 -0.00011 -1.85587 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000969 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-2.588203D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,17) 1.9437 -DE/DX = 0.0 ! ! R7 R(3,4) 1.488 -DE/DX = 0.0 ! ! R8 R(3,14) 1.3399 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4778 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0917 -DE/DX = 0.0 ! ! R13 R(6,10) 1.092 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0793 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0793 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0812 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0808 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0594 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.1513 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1635 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6148 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.2135 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.4173 -DE/DX = 0.0 ! ! A7 A(3,2,8) 117.2098 -DE/DX = 0.0 ! ! A8 A(3,2,17) 90.9146 -DE/DX = 0.0 ! ! A9 A(8,2,17) 95.507 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.3005 -DE/DX = 0.0 ! ! A11 A(2,3,14) 120.6514 -DE/DX = 0.0 ! ! A12 A(4,3,14) 124.04 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.206 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3311 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4623 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2301 -DE/DX = 0.0 ! ! A17 A(4,5,9) 116.4873 -DE/DX = 0.0 ! ! A18 A(6,5,9) 119.9016 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.8066 -DE/DX = 0.0 ! ! A20 A(1,6,10) 119.336 -DE/DX = 0.0 ! ! A21 A(5,6,10) 120.4021 -DE/DX = 0.0 ! ! A22 A(4,11,12) 123.41 -DE/DX = 0.0 ! ! A23 A(4,11,13) 123.6748 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.9114 -DE/DX = 0.0 ! ! A25 A(3,14,15) 123.5168 -DE/DX = 0.0 ! ! A26 A(3,14,16) 123.4458 -DE/DX = 0.0 ! ! A27 A(15,14,16) 113.0372 -DE/DX = 0.0 ! ! A28 A(2,17,18) 119.2218 -DE/DX = 0.0 ! ! A29 A(17,18,19) 128.6221 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 29.3294 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.0509 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -65.979 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -159.7266 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 3.8931 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) 104.965 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.229 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 172.0618 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -171.2658 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 1.025 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -30.6485 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) 148.3587 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 165.0872 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) -15.9056 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) 68.4183 -DE/DX = 0.0 ! ! D16 D(17,2,3,14) -112.5745 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) 51.4585 -DE/DX = 0.0 ! ! D18 D(3,2,17,18) -68.5731 -DE/DX = 0.0 ! ! D19 D(8,2,17,18) 173.9773 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 4.2084 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -176.0779 -DE/DX = 0.0 ! ! D22 D(14,3,4,5) -174.7609 -DE/DX = 0.0 ! ! D23 D(14,3,4,11) 4.9528 -DE/DX = 0.0 ! ! D24 D(2,3,14,15) -178.2645 -DE/DX = 0.0 ! ! D25 D(2,3,14,16) 1.5569 -DE/DX = 0.0 ! ! D26 D(4,3,14,15) 0.6523 -DE/DX = 0.0 ! ! D27 D(4,3,14,16) -179.5263 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 23.6309 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) -177.1392 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) -156.0886 -DE/DX = 0.0 ! ! D31 D(11,4,5,9) 3.1413 -DE/DX = 0.0 ! ! D32 D(3,4,11,12) -179.2685 -DE/DX = 0.0 ! ! D33 D(3,4,11,13) -0.0299 -DE/DX = 0.0 ! ! D34 D(5,4,11,12) 0.4278 -DE/DX = 0.0 ! ! D35 D(5,4,11,13) 179.6664 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -26.8801 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) 160.9125 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) 174.5974 -DE/DX = 0.0 ! ! D39 D(9,5,6,10) 2.39 -DE/DX = 0.0 ! ! D40 D(2,17,18,19) -106.3271 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RPM6|ZDO|C8H8O2S1|MPG15|20-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||fu nky_endo_ts_calc||0,1|C,-1.7965952596,-1.2712076845,-0.0032793454|C,-1 .0223563718,-1.1786732628,-1.15218933|C,-0.1637006216,0.0182595669,-1. 3661390291|C,-0.6769590891,1.283137573,-0.7739468929|C,-1.9143452914,1 .1484121695,0.0227413206|C,-2.2508588875,-0.0729626184,0.5898562485|H, -2.1688967174,-2.2286265398,0.3473216127|H,-0.8187692335,-2.0557223775 ,-1.7692719352|H,-2.3361266059,2.0707289326,0.4268075982|H,-2.96579634 ,-0.1214059082,1.4138139863|C,-0.0729607916,2.4701372374,-0.9338194302 |H,-0.4378162236,3.3864166943,-0.4954482107|H,0.8335565215,2.608489932 8,-1.5030059032|C,0.994089618,-0.0820220818,-2.0330094997|H,1.66577244 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0000398,0.00000212,-0.00000249,-0.00000066,-0.00000659,0.00000220,0.00 000012,-0.00000004,0.00000019,0.00000089,-0.00000043,0.00000114,0.0000 0179,0.00000085,0.00000299,0.00000097,0.00000002,0.00000078,-0.0000013 1,-0.00000010,-0.00000149,0.00000003,0.00000007,0.00000009,-0.00000002 ,0.,-0.00000018,0.00000086,-0.00000036,0.00000197,0.00000008,0.,0.0000 0013,-0.00000005,-0.00000001,-0.00000014,0.00000505,-0.00000312,0.0000 0379,-0.00000370,0.00000497,-0.00000678,0.00000176,-0.00000021,0.00000 211|||@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 15:03:07 2018.